----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:42:34]------------------------- 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 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.772191980000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.295658249999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.756728100000000 Atomic positions (fractional): *1 Rb 0.98004901951543 0.75000000000000 0.59602771523854 85.468 *2 Rb 0.83300108344598 0.75000000000000 0.00465461286584 85.468 *3 Rb 0.80235476293209 0.25000000000000 0.79190354080900 85.468 4 Rb 0.69764523706791 0.75000000000000 0.29190354080900 85.468 5 Rb 0.66699891655402 0.25000000000000 0.50465461286584 85.468 6 Rb 0.51995098048457 0.25000000000000 0.09602771523854 85.468 7 Rb 0.48004901951543 0.75000000000000 0.90397228476146 85.468 8 Rb 0.33300108344598 0.75000000000000 0.49534538713416 85.468 9 Rb 0.30235476293209 0.25000000000000 0.70809645919100 85.468 10 Rb 0.19764523706791 0.75000000000000 0.20809645919100 85.468 11 Rb 0.16699891655402 0.25000000000000 0.99534538713416 85.468 12 Rb 0.01995098048457 0.25000000000000 0.40397228476146 85.468 *13 Cl 0.90886214208805 0.25000000000000 0.17626181022936 35.453 14 Cl 0.59113785791195 0.75000000000000 0.67626181022936 35.453 15 Cl 0.40886214208805 0.25000000000000 0.32373818977064 35.453 16 Cl 0.09113785791195 0.75000000000000 0.82373818977064 35.453 *17 O 0.82491816613710 0.75000000000000 0.44109471140647 15.999 18 O 0.67508183386290 0.25000000000000 0.94109471140647 15.999 19 O 0.32491816613710 0.75000000000000 0.05890528859353 15.999 20 O 0.17508183386290 0.25000000000000 0.55890528859353 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.772191980000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.295658249999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.756728100000000 Atomic positions (fractional): *1 Rb 0.98004901951543 0.75000000000000 0.59602771523854 85.468 > 1 *2 Rb 0.83300108344598 0.75000000000000 0.00465461286584 85.468 > 2 *3 Rb 0.80235476293209 0.25000000000000 0.79190354080900 85.468 > 3 4 Rb 0.69764523706791 0.75000000000000 0.29190354080900 85.468 > 4 5 Rb 0.66699891655402 0.25000000000000 0.50465461286584 85.468 > 5 6 Rb 0.51995098048457 0.25000000000000 0.09602771523854 85.468 > 6 7 Rb 0.48004901951543 0.75000000000000 0.90397228476146 85.468 > 7 8 Rb 0.33300108344598 0.75000000000000 0.49534538713416 85.468 > 8 9 Rb 0.30235476293209 0.25000000000000 0.70809645919100 85.468 > 9 10 Rb 0.19764523706791 0.75000000000000 0.20809645919100 85.468 > 10 11 Rb 0.16699891655402 0.25000000000000 0.99534538713416 85.468 > 11 12 Rb 0.01995098048457 0.25000000000000 0.40397228476146 85.468 > 12 *13 Cl 0.90886214208805 0.25000000000000 0.17626181022936 35.453 > 13 14 Cl 0.59113785791195 0.75000000000000 0.67626181022936 35.453 > 14 15 Cl 0.40886214208805 0.25000000000000 0.32373818977064 35.453 > 15 16 Cl 0.09113785791195 0.75000000000000 0.82373818977064 35.453 > 16 *17 O 0.82491816613710 0.75000000000000 0.44109471140647 15.999 > 17 18 O 0.67508183386290 0.25000000000000 0.94109471140647 15.999 > 18 19 O 0.32491816613710 0.75000000000000 0.05890528859353 15.999 > 19 20 O 0.17508183386290 0.25000000000000 0.55890528859353 15.999 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.544383960000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.886974749999997 0.000000000000000 c 0.000000000000000 0.000000000000000 15.756728100000000 Atomic positions (fractional): *1 Rb 0.49002450975772 0.25000000000000 0.59602771523854 85.468 > 1 2 Rb 0.99002450975772 0.25000000000000 0.59602771523854 85.468 > 1 3 Rb 0.49002450975772 0.58333333333333 0.59602771523854 85.468 > 1 4 Rb 0.99002450975772 0.58333333333333 0.59602771523854 85.468 > 1 5 Rb 0.49002450975772 0.91666666666667 0.59602771523854 85.468 > 1 6 Rb 0.99002450975772 0.91666666666667 0.59602771523854 85.468 > 1 *7 Rb 0.41650054172299 0.25000000000000 0.00465461286584 85.468 > 2 8 Rb 0.91650054172299 0.25000000000000 0.00465461286584 85.468 > 2 9 Rb 0.41650054172299 0.58333333333333 0.00465461286584 85.468 > 2 10 Rb 0.91650054172299 0.58333333333333 0.00465461286584 85.468 > 2 11 Rb 0.41650054172299 0.91666666666667 0.00465461286584 85.468 > 2 12 Rb 0.91650054172299 0.91666666666667 0.00465461286584 85.468 > 2 *13 Rb 0.40117738146604 0.08333333333333 0.79190354080900 85.468 > 3 14 Rb 0.90117738146604 0.08333333333333 0.79190354080900 85.468 > 3 15 Rb 0.40117738146604 0.41666666666667 0.79190354080900 85.468 > 3 16 Rb 0.90117738146604 0.41666666666667 0.79190354080900 85.468 > 3 17 Rb 0.40117738146604 0.75000000000000 0.79190354080900 85.468 > 3 18 Rb 0.90117738146604 0.75000000000000 0.79190354080900 85.468 > 3 19 Rb 0.34882261853396 0.25000000000000 0.29190354080900 85.468 > 4 20 Rb 0.84882261853396 0.25000000000000 0.29190354080900 85.468 > 4 21 Rb 0.34882261853396 0.58333333333333 0.29190354080900 85.468 > 4 22 Rb 0.84882261853396 0.58333333333333 0.29190354080900 85.468 > 4 23 Rb 0.34882261853396 0.91666666666667 0.29190354080900 85.468 > 4 24 Rb 0.84882261853396 0.91666666666667 0.29190354080900 85.468 > 4 25 Rb 0.33349945827701 0.08333333333333 0.50465461286584 85.468 > 5 26 Rb 0.83349945827701 0.08333333333333 0.50465461286584 85.468 > 5 27 Rb 0.33349945827701 0.41666666666667 0.50465461286584 85.468 > 5 28 Rb 0.83349945827701 0.41666666666667 0.50465461286584 85.468 > 5 29 Rb 0.33349945827701 0.75000000000000 0.50465461286584 85.468 > 5 30 Rb 0.83349945827701 0.75000000000000 0.50465461286584 85.468 > 5 31 Rb 0.25997549024228 0.08333333333333 0.09602771523854 85.468 > 6 32 Rb 0.75997549024228 0.08333333333333 0.09602771523854 85.468 > 6 33 Rb 0.25997549024228 0.41666666666667 0.09602771523854 85.468 > 6 34 Rb 0.75997549024228 0.41666666666667 0.09602771523854 85.468 > 6 35 Rb 0.25997549024228 0.75000000000000 0.09602771523854 85.468 > 6 36 Rb 0.75997549024228 0.75000000000000 0.09602771523854 85.468 > 6 37 Rb 0.24002450975772 0.25000000000000 0.90397228476146 85.468 > 7 38 Rb 0.74002450975772 0.25000000000000 0.90397228476146 85.468 > 7 39 Rb 0.24002450975772 0.58333333333333 0.90397228476146 85.468 > 7 40 Rb 0.74002450975772 0.58333333333333 0.90397228476146 85.468 > 7 41 Rb 0.24002450975772 0.91666666666667 0.90397228476146 85.468 > 7 42 Rb 0.74002450975772 0.91666666666667 0.90397228476146 85.468 > 7 43 Rb 0.16650054172299 0.25000000000000 0.49534538713416 85.468 > 8 44 Rb 0.66650054172299 0.25000000000000 0.49534538713416 85.468 > 8 45 Rb 0.16650054172299 0.58333333333333 0.49534538713416 85.468 > 8 46 Rb 0.66650054172299 0.58333333333333 0.49534538713416 85.468 > 8 47 Rb 0.16650054172299 0.91666666666667 0.49534538713416 85.468 > 8 48 Rb 0.66650054172299 0.91666666666667 0.49534538713416 85.468 > 8 49 Rb 0.15117738146604 0.08333333333333 0.70809645919100 85.468 > 9 50 Rb 0.65117738146604 0.08333333333333 0.70809645919100 85.468 > 9 51 Rb 0.15117738146604 0.41666666666667 0.70809645919100 85.468 > 9 52 Rb 0.65117738146604 0.41666666666667 0.70809645919100 85.468 > 9 53 Rb 0.15117738146604 0.75000000000000 0.70809645919100 85.468 > 9 54 Rb 0.65117738146604 0.75000000000000 0.70809645919100 85.468 > 9 55 Rb 0.09882261853396 0.25000000000000 0.20809645919100 85.468 > 10 56 Rb 0.59882261853396 0.25000000000000 0.20809645919100 85.468 > 10 57 Rb 0.09882261853396 0.58333333333333 0.20809645919100 85.468 > 10 58 Rb 0.59882261853396 0.58333333333333 0.20809645919100 85.468 > 10 59 Rb 0.09882261853396 0.91666666666667 0.20809645919100 85.468 > 10 60 Rb 0.59882261853396 0.91666666666667 0.20809645919100 85.468 > 10 61 Rb 0.08349945827701 0.08333333333333 0.99534538713416 85.468 > 11 62 Rb 0.58349945827701 0.08333333333333 0.99534538713416 85.468 > 11 63 Rb 0.08349945827701 0.41666666666667 0.99534538713416 85.468 > 11 64 Rb 0.58349945827701 0.41666666666667 0.99534538713416 85.468 > 11 65 Rb 0.08349945827701 0.75000000000000 0.99534538713416 85.468 > 11 66 Rb 0.58349945827701 0.75000000000000 0.99534538713416 85.468 > 11 67 Rb 0.00997549024228 0.08333333333333 0.40397228476146 85.468 > 12 68 Rb 0.50997549024228 0.08333333333333 0.40397228476146 85.468 > 12 69 Rb 0.00997549024228 0.41666666666667 0.40397228476146 85.468 > 12 70 Rb 0.50997549024228 0.41666666666667 0.40397228476146 85.468 > 12 71 Rb 0.00997549024228 0.75000000000000 0.40397228476146 85.468 > 12 72 Rb 0.50997549024228 0.75000000000000 0.40397228476146 85.468 > 12 *73 Cl 0.45443107104402 0.08333333333333 0.17626181022936 35.453 > 13 74 Cl 0.95443107104402 0.08333333333333 0.17626181022936 35.453 > 13 75 Cl 0.45443107104402 0.41666666666667 0.17626181022936 35.453 > 13 76 Cl 0.95443107104402 0.41666666666667 0.17626181022936 35.453 > 13 77 Cl 0.45443107104402 0.75000000000000 0.17626181022936 35.453 > 13 78 Cl 0.95443107104402 0.75000000000000 0.17626181022936 35.453 > 13 79 Cl 0.29556892895598 0.25000000000000 0.67626181022936 35.453 > 14 80 Cl 0.79556892895598 0.25000000000000 0.67626181022936 35.453 > 14 81 Cl 0.29556892895598 0.58333333333333 0.67626181022936 35.453 > 14 82 Cl 0.79556892895598 0.58333333333333 0.67626181022936 35.453 > 14 83 Cl 0.29556892895598 0.91666666666667 0.67626181022936 35.453 > 14 84 Cl 0.79556892895598 0.91666666666667 0.67626181022936 35.453 > 14 85 Cl 0.20443107104402 0.08333333333333 0.32373818977064 35.453 > 15 86 Cl 0.70443107104402 0.08333333333333 0.32373818977064 35.453 > 15 87 Cl 0.20443107104402 0.41666666666667 0.32373818977064 35.453 > 15 88 Cl 0.70443107104402 0.41666666666667 0.32373818977064 35.453 > 15 89 Cl 0.20443107104402 0.75000000000000 0.32373818977064 35.453 > 15 90 Cl 0.70443107104402 0.75000000000000 0.32373818977064 35.453 > 15 91 Cl 0.04556892895598 0.25000000000000 0.82373818977064 35.453 > 16 92 Cl 0.54556892895598 0.25000000000000 0.82373818977064 35.453 > 16 93 Cl 0.04556892895598 0.58333333333333 0.82373818977064 35.453 > 16 94 Cl 0.54556892895598 0.58333333333333 0.82373818977064 35.453 > 16 95 Cl 0.04556892895598 0.91666666666667 0.82373818977064 35.453 > 16 96 Cl 0.54556892895598 0.91666666666667 0.82373818977064 35.453 > 16 *97 O 0.41245908306855 0.25000000000000 0.44109471140647 15.999 > 17 98 O 0.91245908306855 0.25000000000000 0.44109471140647 15.999 > 17 99 O 0.41245908306855 0.58333333333333 0.44109471140647 15.999 > 17 100 O 0.91245908306855 0.58333333333333 0.44109471140647 15.999 > 17 101 O 0.41245908306855 0.91666666666667 0.44109471140647 15.999 > 17 102 O 0.91245908306855 0.91666666666667 0.44109471140647 15.999 > 17 103 O 0.33754091693145 0.08333333333333 0.94109471140647 15.999 > 18 104 O 0.83754091693145 0.08333333333333 0.94109471140647 15.999 > 18 105 O 0.33754091693145 0.41666666666667 0.94109471140647 15.999 > 18 106 O 0.83754091693145 0.41666666666667 0.94109471140647 15.999 > 18 107 O 0.33754091693145 0.75000000000000 0.94109471140647 15.999 > 18 108 O 0.83754091693145 0.75000000000000 0.94109471140647 15.999 > 18 109 O 0.16245908306855 0.25000000000000 0.05890528859353 15.999 > 19 110 O 0.66245908306855 0.25000000000000 0.05890528859353 15.999 > 19 111 O 0.16245908306855 0.58333333333333 0.05890528859353 15.999 > 19 112 O 0.66245908306855 0.58333333333333 0.05890528859353 15.999 > 19 113 O 0.16245908306855 0.91666666666667 0.05890528859353 15.999 > 19 114 O 0.66245908306855 0.91666666666667 0.05890528859353 15.999 > 19 115 O 0.08754091693145 0.08333333333333 0.55890528859353 15.999 > 20 116 O 0.58754091693145 0.08333333333333 0.55890528859353 15.999 > 20 117 O 0.08754091693145 0.41666666666667 0.55890528859353 15.999 > 20 118 O 0.58754091693145 0.41666666666667 0.55890528859353 15.999 > 20 119 O 0.08754091693145 0.75000000000000 0.55890528859353 15.999 > 20 120 O 0.58754091693145 0.75000000000000 0.55890528859353 15.999 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1904167 0.0000000 0.0000000 0.0000000 3.1945730 0.0000000 0.0000000 0.0000000 3.2986672 -------------------------- Born effective charges -------------------------- 1 Rb 1.0724350 0.0000000 0.1031120 0.0000000 1.0823744 0.0000000 0.1119094 0.0000000 1.0556168 2 Rb 1.1001767 0.0000000 0.1197214 0.0000000 1.3746670 0.0000000 0.1035353 0.0000000 1.0569147 3 Rb 1.1325557 0.0000000 -0.1165501 0.0000000 1.0333518 0.0000000 -0.0961294 0.0000000 1.2847678 4 Rb 1.1325557 0.0000000 0.1165501 0.0000000 1.0333518 0.0000000 0.0961294 0.0000000 1.2847678 5 Rb 1.1001767 0.0000000 -0.1197214 0.0000000 1.3746670 0.0000000 -0.1035353 0.0000000 1.0569147 6 Rb 1.0724350 0.0000000 -0.1031120 0.0000000 1.0823744 0.0000000 -0.1119094 0.0000000 1.0556168 7 Rb 1.0724350 0.0000000 -0.1031120 0.0000000 1.0823744 0.0000000 -0.1119094 0.0000000 1.0556168 8 Rb 1.1001767 0.0000000 -0.1197214 0.0000000 1.3746670 0.0000000 -0.1035353 0.0000000 1.0569147 9 Rb 1.1325557 0.0000000 0.1165501 0.0000000 1.0333518 0.0000000 0.0961294 0.0000000 1.2847678 10 Rb 1.1325557 0.0000000 -0.1165501 0.0000000 1.0333518 0.0000000 -0.0961294 0.0000000 1.2847678 11 Rb 1.1001767 0.0000000 0.1197214 0.0000000 1.3746670 0.0000000 0.1035353 0.0000000 1.0569147 12 Rb 1.0724350 0.0000000 0.1031120 0.0000000 1.0823744 0.0000000 0.1119094 0.0000000 1.0556168 13 Cl -1.2998770 0.0000000 -0.0408656 0.0000000 -1.1589431 0.0000000 0.0979769 0.0000000 -1.2873604 14 Cl -1.2998770 0.0000000 0.0408656 0.0000000 -1.1589431 0.0000000 -0.0979769 0.0000000 -1.2873604 15 Cl -1.2998770 0.0000000 0.0408656 0.0000000 -1.1589431 0.0000000 -0.0979769 0.0000000 -1.2873604 16 Cl -1.2998770 0.0000000 -0.0408656 0.0000000 -1.1589431 0.0000000 0.0979769 0.0000000 -1.2873604 17 O -2.0052904 0.0000000 -0.2346281 0.0000000 -2.3314501 0.0000000 -0.2160386 0.0000000 -2.1099390 18 O -2.0052904 0.0000000 0.2346281 0.0000000 -2.3314501 0.0000000 0.2160386 0.0000000 -2.1099390 19 O -2.0052904 0.0000000 0.2346281 0.0000000 -2.3314501 0.0000000 0.2160386 0.0000000 -2.1099390 20 O -2.0052904 0.0000000 -0.2346281 0.0000000 -2.3314501 0.0000000 -0.2160386 0.0000000 -2.1099390 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1490 Number of blocks in projector: 1490 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1490, 1465), data: False |-- (200, 200), data: True |-- (200, 200), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 390), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 320 - Time: 2.113 Solver_block: 200 / 320 - Time: 2.136 Solver_block: 300 / 320 - Time: 2.136 Solver_block: 320 / 320 - Time: 0.528 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.946 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1490 Number of blocks in projector: 1490 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1490, 1465), data: False |-- (200, 200), data: True |-- (200, 200), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 390), 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 23:42:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:42:56]------------------------- 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 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.772191980000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.295658249999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.756728100000000 Atomic positions (fractional): 1 Rb 0.98004901951543 0.75000000000000 0.59602771523854 85.468 2 Rb 0.83300108344598 0.75000000000000 0.00465461286584 85.468 3 Rb 0.80235476293209 0.25000000000000 0.79190354080900 85.468 4 Rb 0.69764523706791 0.75000000000000 0.29190354080900 85.468 5 Rb 0.66699891655402 0.25000000000000 0.50465461286584 85.468 6 Rb 0.51995098048457 0.25000000000000 0.09602771523854 85.468 7 Rb 0.48004901951543 0.75000000000000 0.90397228476146 85.468 8 Rb 0.33300108344598 0.75000000000000 0.49534538713416 85.468 9 Rb 0.30235476293209 0.25000000000000 0.70809645919100 85.468 10 Rb 0.19764523706791 0.75000000000000 0.20809645919100 85.468 11 Rb 0.16699891655402 0.25000000000000 0.99534538713416 85.468 12 Rb 0.01995098048457 0.25000000000000 0.40397228476146 85.468 13 Cl 0.90886214208805 0.25000000000000 0.17626181022936 35.453 14 Cl 0.59113785791195 0.75000000000000 0.67626181022936 35.453 15 Cl 0.40886214208805 0.25000000000000 0.32373818977064 35.453 16 Cl 0.09113785791195 0.75000000000000 0.82373818977064 35.453 17 O 0.82491816613710 0.75000000000000 0.44109471140647 15.999 18 O 0.67508183386290 0.25000000000000 0.94109471140647 15.999 19 O 0.32491816613710 0.75000000000000 0.05890528859353 15.999 20 O 0.17508183386290 0.25000000000000 0.55890528859353 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.544383960000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.886974749999997 0.000000000000000 c 0.000000000000000 0.000000000000000 15.756728100000000 Atomic positions (fractional): 1 Rb 0.49002450975772 0.25000000000000 0.59602771523854 85.468 > 1 2 Rb 0.99002450975772 0.25000000000000 0.59602771523854 85.468 > 1 3 Rb 0.49002450975772 0.58333333333333 0.59602771523854 85.468 > 1 4 Rb 0.99002450975772 0.58333333333333 0.59602771523854 85.468 > 1 5 Rb 0.49002450975772 0.91666666666667 0.59602771523854 85.468 > 1 6 Rb 0.99002450975772 0.91666666666667 0.59602771523854 85.468 > 1 7 Rb 0.41650054172299 0.25000000000000 0.00465461286584 85.468 > 7 8 Rb 0.91650054172299 0.25000000000000 0.00465461286584 85.468 > 7 9 Rb 0.41650054172299 0.58333333333333 0.00465461286584 85.468 > 7 10 Rb 0.91650054172299 0.58333333333333 0.00465461286584 85.468 > 7 11 Rb 0.41650054172299 0.91666666666667 0.00465461286584 85.468 > 7 12 Rb 0.91650054172299 0.91666666666667 0.00465461286584 85.468 > 7 13 Rb 0.40117738146604 0.08333333333333 0.79190354080900 85.468 > 13 14 Rb 0.90117738146604 0.08333333333333 0.79190354080900 85.468 > 13 15 Rb 0.40117738146604 0.41666666666667 0.79190354080900 85.468 > 13 16 Rb 0.90117738146604 0.41666666666667 0.79190354080900 85.468 > 13 17 Rb 0.40117738146604 0.75000000000000 0.79190354080900 85.468 > 13 18 Rb 0.90117738146604 0.75000000000000 0.79190354080900 85.468 > 13 19 Rb 0.34882261853396 0.25000000000000 0.29190354080900 85.468 > 19 20 Rb 0.84882261853396 0.25000000000000 0.29190354080900 85.468 > 19 21 Rb 0.34882261853396 0.58333333333333 0.29190354080900 85.468 > 19 22 Rb 0.84882261853396 0.58333333333333 0.29190354080900 85.468 > 19 23 Rb 0.34882261853396 0.91666666666667 0.29190354080900 85.468 > 19 24 Rb 0.84882261853396 0.91666666666667 0.29190354080900 85.468 > 19 25 Rb 0.33349945827701 0.08333333333333 0.50465461286584 85.468 > 25 26 Rb 0.83349945827701 0.08333333333333 0.50465461286584 85.468 > 25 27 Rb 0.33349945827701 0.41666666666667 0.50465461286584 85.468 > 25 28 Rb 0.83349945827701 0.41666666666667 0.50465461286584 85.468 > 25 29 Rb 0.33349945827701 0.75000000000000 0.50465461286584 85.468 > 25 30 Rb 0.83349945827701 0.75000000000000 0.50465461286584 85.468 > 25 31 Rb 0.25997549024228 0.08333333333333 0.09602771523854 85.468 > 31 32 Rb 0.75997549024228 0.08333333333333 0.09602771523854 85.468 > 31 33 Rb 0.25997549024228 0.41666666666667 0.09602771523854 85.468 > 31 34 Rb 0.75997549024228 0.41666666666667 0.09602771523854 85.468 > 31 35 Rb 0.25997549024228 0.75000000000000 0.09602771523854 85.468 > 31 36 Rb 0.75997549024228 0.75000000000000 0.09602771523854 85.468 > 31 37 Rb 0.24002450975772 0.25000000000000 0.90397228476146 85.468 > 37 38 Rb 0.74002450975772 0.25000000000000 0.90397228476146 85.468 > 37 39 Rb 0.24002450975772 0.58333333333333 0.90397228476146 85.468 > 37 40 Rb 0.74002450975772 0.58333333333333 0.90397228476146 85.468 > 37 41 Rb 0.24002450975772 0.91666666666667 0.90397228476146 85.468 > 37 42 Rb 0.74002450975772 0.91666666666667 0.90397228476146 85.468 > 37 43 Rb 0.16650054172299 0.25000000000000 0.49534538713416 85.468 > 43 44 Rb 0.66650054172299 0.25000000000000 0.49534538713416 85.468 > 43 45 Rb 0.16650054172299 0.58333333333333 0.49534538713416 85.468 > 43 46 Rb 0.66650054172299 0.58333333333333 0.49534538713416 85.468 > 43 47 Rb 0.16650054172299 0.91666666666667 0.49534538713416 85.468 > 43 48 Rb 0.66650054172299 0.91666666666667 0.49534538713416 85.468 > 43 49 Rb 0.15117738146604 0.08333333333333 0.70809645919100 85.468 > 49 50 Rb 0.65117738146604 0.08333333333333 0.70809645919100 85.468 > 49 51 Rb 0.15117738146604 0.41666666666667 0.70809645919100 85.468 > 49 52 Rb 0.65117738146604 0.41666666666667 0.70809645919100 85.468 > 49 53 Rb 0.15117738146604 0.75000000000000 0.70809645919100 85.468 > 49 54 Rb 0.65117738146604 0.75000000000000 0.70809645919100 85.468 > 49 55 Rb 0.09882261853396 0.25000000000000 0.20809645919100 85.468 > 55 56 Rb 0.59882261853396 0.25000000000000 0.20809645919100 85.468 > 55 57 Rb 0.09882261853396 0.58333333333333 0.20809645919100 85.468 > 55 58 Rb 0.59882261853396 0.58333333333333 0.20809645919100 85.468 > 55 59 Rb 0.09882261853396 0.91666666666667 0.20809645919100 85.468 > 55 60 Rb 0.59882261853396 0.91666666666667 0.20809645919100 85.468 > 55 61 Rb 0.08349945827701 0.08333333333333 0.99534538713416 85.468 > 61 62 Rb 0.58349945827701 0.08333333333333 0.99534538713416 85.468 > 61 63 Rb 0.08349945827701 0.41666666666667 0.99534538713416 85.468 > 61 64 Rb 0.58349945827701 0.41666666666667 0.99534538713416 85.468 > 61 65 Rb 0.08349945827701 0.75000000000000 0.99534538713416 85.468 > 61 66 Rb 0.58349945827701 0.75000000000000 0.99534538713416 85.468 > 61 67 Rb 0.00997549024228 0.08333333333333 0.40397228476146 85.468 > 67 68 Rb 0.50997549024228 0.08333333333333 0.40397228476146 85.468 > 67 69 Rb 0.00997549024228 0.41666666666667 0.40397228476146 85.468 > 67 70 Rb 0.50997549024228 0.41666666666667 0.40397228476146 85.468 > 67 71 Rb 0.00997549024228 0.75000000000000 0.40397228476146 85.468 > 67 72 Rb 0.50997549024228 0.75000000000000 0.40397228476146 85.468 > 67 73 Cl 0.45443107104402 0.08333333333333 0.17626181022936 35.453 > 73 74 Cl 0.95443107104402 0.08333333333333 0.17626181022936 35.453 > 73 75 Cl 0.45443107104402 0.41666666666667 0.17626181022936 35.453 > 73 76 Cl 0.95443107104402 0.41666666666667 0.17626181022936 35.453 > 73 77 Cl 0.45443107104402 0.75000000000000 0.17626181022936 35.453 > 73 78 Cl 0.95443107104402 0.75000000000000 0.17626181022936 35.453 > 73 79 Cl 0.29556892895598 0.25000000000000 0.67626181022936 35.453 > 79 80 Cl 0.79556892895598 0.25000000000000 0.67626181022936 35.453 > 79 81 Cl 0.29556892895598 0.58333333333333 0.67626181022936 35.453 > 79 82 Cl 0.79556892895598 0.58333333333333 0.67626181022936 35.453 > 79 83 Cl 0.29556892895598 0.91666666666667 0.67626181022936 35.453 > 79 84 Cl 0.79556892895598 0.91666666666667 0.67626181022936 35.453 > 79 85 Cl 0.20443107104402 0.08333333333333 0.32373818977064 35.453 > 85 86 Cl 0.70443107104402 0.08333333333333 0.32373818977064 35.453 > 85 87 Cl 0.20443107104402 0.41666666666667 0.32373818977064 35.453 > 85 88 Cl 0.70443107104402 0.41666666666667 0.32373818977064 35.453 > 85 89 Cl 0.20443107104402 0.75000000000000 0.32373818977064 35.453 > 85 90 Cl 0.70443107104402 0.75000000000000 0.32373818977064 35.453 > 85 91 Cl 0.04556892895598 0.25000000000000 0.82373818977064 35.453 > 91 92 Cl 0.54556892895598 0.25000000000000 0.82373818977064 35.453 > 91 93 Cl 0.04556892895598 0.58333333333333 0.82373818977064 35.453 > 91 94 Cl 0.54556892895598 0.58333333333333 0.82373818977064 35.453 > 91 95 Cl 0.04556892895598 0.91666666666667 0.82373818977064 35.453 > 91 96 Cl 0.54556892895598 0.91666666666667 0.82373818977064 35.453 > 91 97 O 0.41245908306855 0.25000000000000 0.44109471140647 15.999 > 97 98 O 0.91245908306855 0.25000000000000 0.44109471140647 15.999 > 97 99 O 0.41245908306855 0.58333333333333 0.44109471140647 15.999 > 97 100 O 0.91245908306855 0.58333333333333 0.44109471140647 15.999 > 97 101 O 0.41245908306855 0.91666666666667 0.44109471140647 15.999 > 97 102 O 0.91245908306855 0.91666666666667 0.44109471140647 15.999 > 97 103 O 0.33754091693145 0.08333333333333 0.94109471140647 15.999 > 103 104 O 0.83754091693145 0.08333333333333 0.94109471140647 15.999 > 103 105 O 0.33754091693145 0.41666666666667 0.94109471140647 15.999 > 103 106 O 0.83754091693145 0.41666666666667 0.94109471140647 15.999 > 103 107 O 0.33754091693145 0.75000000000000 0.94109471140647 15.999 > 103 108 O 0.83754091693145 0.75000000000000 0.94109471140647 15.999 > 103 109 O 0.16245908306855 0.25000000000000 0.05890528859353 15.999 > 109 110 O 0.66245908306855 0.25000000000000 0.05890528859353 15.999 > 109 111 O 0.16245908306855 0.58333333333333 0.05890528859353 15.999 > 109 112 O 0.66245908306855 0.58333333333333 0.05890528859353 15.999 > 109 113 O 0.16245908306855 0.91666666666667 0.05890528859353 15.999 > 109 114 O 0.66245908306855 0.91666666666667 0.05890528859353 15.999 > 109 115 O 0.08754091693145 0.08333333333333 0.55890528859353 15.999 > 115 116 O 0.58754091693145 0.08333333333333 0.55890528859353 15.999 > 115 117 O 0.08754091693145 0.41666666666667 0.55890528859353 15.999 > 115 118 O 0.58754091693145 0.41666666666667 0.55890528859353 15.999 > 115 119 O 0.08754091693145 0.75000000000000 0.55890528859353 15.999 > 115 120 O 0.58754091693145 0.75000000000000 0.55890528859353 15.999 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1904167 0.0000000 0.0000000 0.0000000 3.1945730 0.0000000 0.0000000 0.0000000 3.2986672 -------------------------- Born effective charges -------------------------- 1 Rb 1.0724350 0.0000000 0.1031120 0.0000000 1.0823744 0.0000000 0.1119094 0.0000000 1.0556168 2 Rb 1.1001767 0.0000000 0.1197214 0.0000000 1.3746670 0.0000000 0.1035353 0.0000000 1.0569147 3 Rb 1.1325557 0.0000000 -0.1165501 0.0000000 1.0333518 0.0000000 -0.0961294 0.0000000 1.2847678 4 Rb 1.1325557 0.0000000 0.1165501 0.0000000 1.0333518 0.0000000 0.0961294 0.0000000 1.2847678 5 Rb 1.1001767 0.0000000 -0.1197214 0.0000000 1.3746670 0.0000000 -0.1035353 0.0000000 1.0569147 6 Rb 1.0724350 0.0000000 -0.1031120 0.0000000 1.0823744 0.0000000 -0.1119094 0.0000000 1.0556168 7 Rb 1.0724350 0.0000000 -0.1031120 0.0000000 1.0823744 0.0000000 -0.1119094 0.0000000 1.0556168 8 Rb 1.1001767 0.0000000 -0.1197214 0.0000000 1.3746670 0.0000000 -0.1035353 0.0000000 1.0569147 9 Rb 1.1325557 0.0000000 0.1165501 0.0000000 1.0333518 0.0000000 0.0961294 0.0000000 1.2847678 10 Rb 1.1325557 0.0000000 -0.1165501 0.0000000 1.0333518 0.0000000 -0.0961294 0.0000000 1.2847678 11 Rb 1.1001767 0.0000000 0.1197214 0.0000000 1.3746670 0.0000000 0.1035353 0.0000000 1.0569147 12 Rb 1.0724350 0.0000000 0.1031120 0.0000000 1.0823744 0.0000000 0.1119094 0.0000000 1.0556168 13 Cl -1.2998770 0.0000000 -0.0408656 0.0000000 -1.1589431 0.0000000 0.0979769 0.0000000 -1.2873604 14 Cl -1.2998770 0.0000000 0.0408656 0.0000000 -1.1589431 0.0000000 -0.0979769 0.0000000 -1.2873604 15 Cl -1.2998770 0.0000000 0.0408656 0.0000000 -1.1589431 0.0000000 -0.0979769 0.0000000 -1.2873604 16 Cl -1.2998770 0.0000000 -0.0408656 0.0000000 -1.1589431 0.0000000 0.0979769 0.0000000 -1.2873604 17 O -2.0052904 0.0000000 -0.2346281 0.0000000 -2.3314501 0.0000000 -0.2160386 0.0000000 -2.1099390 18 O -2.0052904 0.0000000 0.2346281 0.0000000 -2.3314501 0.0000000 0.2160386 0.0000000 -2.1099390 19 O -2.0052904 0.0000000 0.2346281 0.0000000 -2.3314501 0.0000000 0.2160386 0.0000000 -2.1099390 20 O -2.0052904 0.0000000 -0.2346281 0.0000000 -2.3314501 0.0000000 -0.2160386 0.0000000 -2.1099390 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 7, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) 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 23:43:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:43:16]------------------------- 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 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.772191980000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.295658249999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.756728100000000 Atomic positions (fractional): 1 Rb 0.98004901951543 0.75000000000000 0.59602771523854 85.468 2 Rb 0.83300108344598 0.75000000000000 0.00465461286584 85.468 3 Rb 0.80235476293209 0.25000000000000 0.79190354080900 85.468 4 Rb 0.69764523706791 0.75000000000000 0.29190354080900 85.468 5 Rb 0.66699891655402 0.25000000000000 0.50465461286584 85.468 6 Rb 0.51995098048457 0.25000000000000 0.09602771523854 85.468 7 Rb 0.48004901951543 0.75000000000000 0.90397228476146 85.468 8 Rb 0.33300108344598 0.75000000000000 0.49534538713416 85.468 9 Rb 0.30235476293209 0.25000000000000 0.70809645919100 85.468 10 Rb 0.19764523706791 0.75000000000000 0.20809645919100 85.468 11 Rb 0.16699891655402 0.25000000000000 0.99534538713416 85.468 12 Rb 0.01995098048457 0.25000000000000 0.40397228476146 85.468 13 Cl 0.90886214208805 0.25000000000000 0.17626181022936 35.453 14 Cl 0.59113785791195 0.75000000000000 0.67626181022936 35.453 15 Cl 0.40886214208805 0.25000000000000 0.32373818977064 35.453 16 Cl 0.09113785791195 0.75000000000000 0.82373818977064 35.453 17 O 0.82491816613710 0.75000000000000 0.44109471140647 15.999 18 O 0.67508183386290 0.25000000000000 0.94109471140647 15.999 19 O 0.32491816613710 0.75000000000000 0.05890528859353 15.999 20 O 0.17508183386290 0.25000000000000 0.55890528859353 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.544383960000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.886974749999997 0.000000000000000 c 0.000000000000000 0.000000000000000 15.756728100000000 Atomic positions (fractional): 1 Rb 0.49002450975772 0.25000000000000 0.59602771523854 85.468 > 1 2 Rb 0.99002450975772 0.25000000000000 0.59602771523854 85.468 > 1 3 Rb 0.49002450975772 0.58333333333333 0.59602771523854 85.468 > 1 4 Rb 0.99002450975772 0.58333333333333 0.59602771523854 85.468 > 1 5 Rb 0.49002450975772 0.91666666666667 0.59602771523854 85.468 > 1 6 Rb 0.99002450975772 0.91666666666667 0.59602771523854 85.468 > 1 7 Rb 0.41650054172299 0.25000000000000 0.00465461286584 85.468 > 7 8 Rb 0.91650054172299 0.25000000000000 0.00465461286584 85.468 > 7 9 Rb 0.41650054172299 0.58333333333333 0.00465461286584 85.468 > 7 10 Rb 0.91650054172299 0.58333333333333 0.00465461286584 85.468 > 7 11 Rb 0.41650054172299 0.91666666666667 0.00465461286584 85.468 > 7 12 Rb 0.91650054172299 0.91666666666667 0.00465461286584 85.468 > 7 13 Rb 0.40117738146604 0.08333333333333 0.79190354080900 85.468 > 13 14 Rb 0.90117738146604 0.08333333333333 0.79190354080900 85.468 > 13 15 Rb 0.40117738146604 0.41666666666667 0.79190354080900 85.468 > 13 16 Rb 0.90117738146604 0.41666666666667 0.79190354080900 85.468 > 13 17 Rb 0.40117738146604 0.75000000000000 0.79190354080900 85.468 > 13 18 Rb 0.90117738146604 0.75000000000000 0.79190354080900 85.468 > 13 19 Rb 0.34882261853396 0.25000000000000 0.29190354080900 85.468 > 19 20 Rb 0.84882261853396 0.25000000000000 0.29190354080900 85.468 > 19 21 Rb 0.34882261853396 0.58333333333333 0.29190354080900 85.468 > 19 22 Rb 0.84882261853396 0.58333333333333 0.29190354080900 85.468 > 19 23 Rb 0.34882261853396 0.91666666666667 0.29190354080900 85.468 > 19 24 Rb 0.84882261853396 0.91666666666667 0.29190354080900 85.468 > 19 25 Rb 0.33349945827701 0.08333333333333 0.50465461286584 85.468 > 25 26 Rb 0.83349945827701 0.08333333333333 0.50465461286584 85.468 > 25 27 Rb 0.33349945827701 0.41666666666667 0.50465461286584 85.468 > 25 28 Rb 0.83349945827701 0.41666666666667 0.50465461286584 85.468 > 25 29 Rb 0.33349945827701 0.75000000000000 0.50465461286584 85.468 > 25 30 Rb 0.83349945827701 0.75000000000000 0.50465461286584 85.468 > 25 31 Rb 0.25997549024228 0.08333333333333 0.09602771523854 85.468 > 31 32 Rb 0.75997549024228 0.08333333333333 0.09602771523854 85.468 > 31 33 Rb 0.25997549024228 0.41666666666667 0.09602771523854 85.468 > 31 34 Rb 0.75997549024228 0.41666666666667 0.09602771523854 85.468 > 31 35 Rb 0.25997549024228 0.75000000000000 0.09602771523854 85.468 > 31 36 Rb 0.75997549024228 0.75000000000000 0.09602771523854 85.468 > 31 37 Rb 0.24002450975772 0.25000000000000 0.90397228476146 85.468 > 37 38 Rb 0.74002450975772 0.25000000000000 0.90397228476146 85.468 > 37 39 Rb 0.24002450975772 0.58333333333333 0.90397228476146 85.468 > 37 40 Rb 0.74002450975772 0.58333333333333 0.90397228476146 85.468 > 37 41 Rb 0.24002450975772 0.91666666666667 0.90397228476146 85.468 > 37 42 Rb 0.74002450975772 0.91666666666667 0.90397228476146 85.468 > 37 43 Rb 0.16650054172299 0.25000000000000 0.49534538713416 85.468 > 43 44 Rb 0.66650054172299 0.25000000000000 0.49534538713416 85.468 > 43 45 Rb 0.16650054172299 0.58333333333333 0.49534538713416 85.468 > 43 46 Rb 0.66650054172299 0.58333333333333 0.49534538713416 85.468 > 43 47 Rb 0.16650054172299 0.91666666666667 0.49534538713416 85.468 > 43 48 Rb 0.66650054172299 0.91666666666667 0.49534538713416 85.468 > 43 49 Rb 0.15117738146604 0.08333333333333 0.70809645919100 85.468 > 49 50 Rb 0.65117738146604 0.08333333333333 0.70809645919100 85.468 > 49 51 Rb 0.15117738146604 0.41666666666667 0.70809645919100 85.468 > 49 52 Rb 0.65117738146604 0.41666666666667 0.70809645919100 85.468 > 49 53 Rb 0.15117738146604 0.75000000000000 0.70809645919100 85.468 > 49 54 Rb 0.65117738146604 0.75000000000000 0.70809645919100 85.468 > 49 55 Rb 0.09882261853396 0.25000000000000 0.20809645919100 85.468 > 55 56 Rb 0.59882261853396 0.25000000000000 0.20809645919100 85.468 > 55 57 Rb 0.09882261853396 0.58333333333333 0.20809645919100 85.468 > 55 58 Rb 0.59882261853396 0.58333333333333 0.20809645919100 85.468 > 55 59 Rb 0.09882261853396 0.91666666666667 0.20809645919100 85.468 > 55 60 Rb 0.59882261853396 0.91666666666667 0.20809645919100 85.468 > 55 61 Rb 0.08349945827701 0.08333333333333 0.99534538713416 85.468 > 61 62 Rb 0.58349945827701 0.08333333333333 0.99534538713416 85.468 > 61 63 Rb 0.08349945827701 0.41666666666667 0.99534538713416 85.468 > 61 64 Rb 0.58349945827701 0.41666666666667 0.99534538713416 85.468 > 61 65 Rb 0.08349945827701 0.75000000000000 0.99534538713416 85.468 > 61 66 Rb 0.58349945827701 0.75000000000000 0.99534538713416 85.468 > 61 67 Rb 0.00997549024228 0.08333333333333 0.40397228476146 85.468 > 67 68 Rb 0.50997549024228 0.08333333333333 0.40397228476146 85.468 > 67 69 Rb 0.00997549024228 0.41666666666667 0.40397228476146 85.468 > 67 70 Rb 0.50997549024228 0.41666666666667 0.40397228476146 85.468 > 67 71 Rb 0.00997549024228 0.75000000000000 0.40397228476146 85.468 > 67 72 Rb 0.50997549024228 0.75000000000000 0.40397228476146 85.468 > 67 73 Cl 0.45443107104402 0.08333333333333 0.17626181022936 35.453 > 73 74 Cl 0.95443107104402 0.08333333333333 0.17626181022936 35.453 > 73 75 Cl 0.45443107104402 0.41666666666667 0.17626181022936 35.453 > 73 76 Cl 0.95443107104402 0.41666666666667 0.17626181022936 35.453 > 73 77 Cl 0.45443107104402 0.75000000000000 0.17626181022936 35.453 > 73 78 Cl 0.95443107104402 0.75000000000000 0.17626181022936 35.453 > 73 79 Cl 0.29556892895598 0.25000000000000 0.67626181022936 35.453 > 79 80 Cl 0.79556892895598 0.25000000000000 0.67626181022936 35.453 > 79 81 Cl 0.29556892895598 0.58333333333333 0.67626181022936 35.453 > 79 82 Cl 0.79556892895598 0.58333333333333 0.67626181022936 35.453 > 79 83 Cl 0.29556892895598 0.91666666666667 0.67626181022936 35.453 > 79 84 Cl 0.79556892895598 0.91666666666667 0.67626181022936 35.453 > 79 85 Cl 0.20443107104402 0.08333333333333 0.32373818977064 35.453 > 85 86 Cl 0.70443107104402 0.08333333333333 0.32373818977064 35.453 > 85 87 Cl 0.20443107104402 0.41666666666667 0.32373818977064 35.453 > 85 88 Cl 0.70443107104402 0.41666666666667 0.32373818977064 35.453 > 85 89 Cl 0.20443107104402 0.75000000000000 0.32373818977064 35.453 > 85 90 Cl 0.70443107104402 0.75000000000000 0.32373818977064 35.453 > 85 91 Cl 0.04556892895598 0.25000000000000 0.82373818977064 35.453 > 91 92 Cl 0.54556892895598 0.25000000000000 0.82373818977064 35.453 > 91 93 Cl 0.04556892895598 0.58333333333333 0.82373818977064 35.453 > 91 94 Cl 0.54556892895598 0.58333333333333 0.82373818977064 35.453 > 91 95 Cl 0.04556892895598 0.91666666666667 0.82373818977064 35.453 > 91 96 Cl 0.54556892895598 0.91666666666667 0.82373818977064 35.453 > 91 97 O 0.41245908306855 0.25000000000000 0.44109471140647 15.999 > 97 98 O 0.91245908306855 0.25000000000000 0.44109471140647 15.999 > 97 99 O 0.41245908306855 0.58333333333333 0.44109471140647 15.999 > 97 100 O 0.91245908306855 0.58333333333333 0.44109471140647 15.999 > 97 101 O 0.41245908306855 0.91666666666667 0.44109471140647 15.999 > 97 102 O 0.91245908306855 0.91666666666667 0.44109471140647 15.999 > 97 103 O 0.33754091693145 0.08333333333333 0.94109471140647 15.999 > 103 104 O 0.83754091693145 0.08333333333333 0.94109471140647 15.999 > 103 105 O 0.33754091693145 0.41666666666667 0.94109471140647 15.999 > 103 106 O 0.83754091693145 0.41666666666667 0.94109471140647 15.999 > 103 107 O 0.33754091693145 0.75000000000000 0.94109471140647 15.999 > 103 108 O 0.83754091693145 0.75000000000000 0.94109471140647 15.999 > 103 109 O 0.16245908306855 0.25000000000000 0.05890528859353 15.999 > 109 110 O 0.66245908306855 0.25000000000000 0.05890528859353 15.999 > 109 111 O 0.16245908306855 0.58333333333333 0.05890528859353 15.999 > 109 112 O 0.66245908306855 0.58333333333333 0.05890528859353 15.999 > 109 113 O 0.16245908306855 0.91666666666667 0.05890528859353 15.999 > 109 114 O 0.66245908306855 0.91666666666667 0.05890528859353 15.999 > 109 115 O 0.08754091693145 0.08333333333333 0.55890528859353 15.999 > 115 116 O 0.58754091693145 0.08333333333333 0.55890528859353 15.999 > 115 117 O 0.08754091693145 0.41666666666667 0.55890528859353 15.999 > 115 118 O 0.58754091693145 0.41666666666667 0.55890528859353 15.999 > 115 119 O 0.08754091693145 0.75000000000000 0.55890528859353 15.999 > 115 120 O 0.58754091693145 0.75000000000000 0.55890528859353 15.999 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.1904167 0.0000000 0.0000000 0.0000000 3.1945730 0.0000000 0.0000000 0.0000000 3.2986672 -------------------------- Born effective charges -------------------------- 1 Rb 1.0724350 0.0000000 0.1031120 0.0000000 1.0823744 0.0000000 0.1119094 0.0000000 1.0556168 2 Rb 1.1001767 0.0000000 0.1197214 0.0000000 1.3746670 0.0000000 0.1035353 0.0000000 1.0569147 3 Rb 1.1325557 0.0000000 -0.1165501 0.0000000 1.0333518 0.0000000 -0.0961294 0.0000000 1.2847678 4 Rb 1.1325557 0.0000000 0.1165501 0.0000000 1.0333518 0.0000000 0.0961294 0.0000000 1.2847678 5 Rb 1.1001767 0.0000000 -0.1197214 0.0000000 1.3746670 0.0000000 -0.1035353 0.0000000 1.0569147 6 Rb 1.0724350 0.0000000 -0.1031120 0.0000000 1.0823744 0.0000000 -0.1119094 0.0000000 1.0556168 7 Rb 1.0724350 0.0000000 -0.1031120 0.0000000 1.0823744 0.0000000 -0.1119094 0.0000000 1.0556168 8 Rb 1.1001767 0.0000000 -0.1197214 0.0000000 1.3746670 0.0000000 -0.1035353 0.0000000 1.0569147 9 Rb 1.1325557 0.0000000 0.1165501 0.0000000 1.0333518 0.0000000 0.0961294 0.0000000 1.2847678 10 Rb 1.1325557 0.0000000 -0.1165501 0.0000000 1.0333518 0.0000000 -0.0961294 0.0000000 1.2847678 11 Rb 1.1001767 0.0000000 0.1197214 0.0000000 1.3746670 0.0000000 0.1035353 0.0000000 1.0569147 12 Rb 1.0724350 0.0000000 0.1031120 0.0000000 1.0823744 0.0000000 0.1119094 0.0000000 1.0556168 13 Cl -1.2998770 0.0000000 -0.0408656 0.0000000 -1.1589431 0.0000000 0.0979769 0.0000000 -1.2873604 14 Cl -1.2998770 0.0000000 0.0408656 0.0000000 -1.1589431 0.0000000 -0.0979769 0.0000000 -1.2873604 15 Cl -1.2998770 0.0000000 0.0408656 0.0000000 -1.1589431 0.0000000 -0.0979769 0.0000000 -1.2873604 16 Cl -1.2998770 0.0000000 -0.0408656 0.0000000 -1.1589431 0.0000000 0.0979769 0.0000000 -1.2873604 17 O -2.0052904 0.0000000 -0.2346281 0.0000000 -2.3314501 0.0000000 -0.2160386 0.0000000 -2.1099390 18 O -2.0052904 0.0000000 0.2346281 0.0000000 -2.3314501 0.0000000 0.2160386 0.0000000 -2.1099390 19 O -2.0052904 0.0000000 0.2346281 0.0000000 -2.3314501 0.0000000 0.2160386 0.0000000 -2.1099390 20 O -2.0052904 0.0000000 -0.2346281 0.0000000 -2.3314501 0.0000000 -0.2160386 0.0000000 -2.1099390 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 12 3 ] 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: 0.49, Number of G-points: 283, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/56) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.605 ( 0.000 0.000 0.000) 0.000 0.690 ( 0.000 0.000 0.000) 0.000 0.810 ( 0.000 0.000 0.000) 0.000 1.027 ( 0.000 0.000 0.000) 0.000 1.142 ( 0.000 0.000 0.000) 0.000 1.200 ( 0.000 0.000 0.000) 0.000 1.332 ( 0.000 0.000 0.000) 0.000 1.374 ( 0.000 0.000 0.000) 0.000 1.397 ( 0.000 0.000 0.000) 0.000 1.571 ( 0.000 0.000 0.000) 0.000 1.710 ( 0.000 0.000 0.000) 0.000 1.798 ( 0.000 0.000 0.000) 0.000 1.814 ( 0.000 0.000 0.000) 0.000 1.861 ( 0.000 0.000 0.000) 0.000 2.023 ( 0.000 0.000 0.000) 0.000 2.073 ( 0.000 0.000 0.000) 0.000 2.104 ( 0.000 0.000 0.000) 0.000 2.179 ( 0.000 0.000 0.000) 0.000 2.181 ( 0.000 0.000 0.000) 0.000 2.190 ( 0.000 0.000 0.000) 0.000 2.279 ( 0.000 0.000 0.000) 0.000 2.295 ( 0.000 0.000 0.000) 0.000 2.303 ( 0.000 0.000 0.000) 0.000 2.413 ( 0.000 0.000 0.000) 0.000 2.494 ( 0.000 0.000 0.000) 0.000 2.502 ( 0.000 0.000 0.000) 0.000 2.694 ( 0.000 0.000 0.000) 0.000 2.708 ( 0.000 0.000 0.000) 0.000 2.720 ( 0.000 0.000 0.000) 0.000 2.889 ( 0.000 0.000 0.000) 0.000 2.901 ( 0.000 0.000 0.000) 0.000 2.950 ( 0.000 0.000 0.000) 0.000 3.001 ( 0.000 0.000 0.000) 0.000 3.008 ( 0.000 0.000 0.000) 0.000 3.010 ( 0.000 0.000 0.000) 0.000 3.010 ( 0.000 0.000 0.000) 0.000 3.140 ( 0.000 0.000 0.000) 0.000 3.190 ( 0.000 0.000 0.000) 0.000 3.194 ( 0.000 0.000 0.000) 0.000 3.212 ( 0.000 0.000 0.000) 0.000 3.356 ( 0.000 0.000 0.000) 0.000 3.557 ( 0.000 0.000 0.000) 0.000 3.708 ( 0.000 0.000 0.000) 0.000 3.801 ( 0.000 0.000 0.000) 0.000 3.970 ( 0.000 0.000 0.000) 0.000 6.165 ( 0.000 0.000 0.000) 0.000 6.171 ( 0.000 0.000 0.000) 0.000 6.206 ( 0.000 0.000 0.000) 0.000 6.216 ( 0.000 0.000 0.000) 0.000 6.804 ( 0.000 0.000 0.000) 0.000 7.116 ( 0.000 0.000 0.000) 0.000 7.601 ( 0.000 0.000 0.000) 0.000 7.695 ( 0.000 0.000 0.000) 0.000 8.522 ( 0.000 0.000 0.000) 0.000 8.832 ( 0.000 0.000 0.000) 0.000 9.255 ( 0.000 0.000 0.000) 0.000 10.010 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/56) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.238 ( 11.201 0.000 0.000) 11.201 0.368 ( 19.171 0.000 0.000) 19.171 0.452 ( 22.779 0.000 0.000) 22.779 0.599 ( -0.535 0.000 0.000) 0.535 0.727 ( 3.760 0.000 0.000) 3.760 0.876 ( 6.524 0.000 0.000) 6.524 1.070 ( -8.723 0.000 0.000) 8.723 1.076 ( 4.914 0.000 0.000) 4.914 1.144 ( -0.059 0.000 0.000) 0.059 1.423 ( 2.506 0.000 0.000) 2.506 1.429 ( 4.728 0.000 0.000) 4.728 1.535 ( -3.041 0.000 0.000) 3.041 1.587 ( 12.807 0.000 0.000) 12.807 1.625 ( -8.474 0.000 0.000) 8.474 1.716 ( -9.111 0.000 0.000) 9.111 1.745 ( -5.283 0.000 0.000) 5.283 1.812 ( -4.632 0.000 0.000) 4.632 1.900 ( -9.363 0.000 0.000) 9.363 1.977 ( -6.795 0.000 0.000) 6.795 2.015 ( -7.928 0.000 0.000) 7.928 2.140 ( -5.316 0.000 0.000) 5.316 2.235 ( 2.270 0.000 0.000) 2.270 2.242 ( 2.629 0.000 0.000) 2.629 2.293 ( 1.783 0.000 0.000) 1.783 2.327 ( 3.462 0.000 0.000) 3.462 2.328 ( 3.033 0.000 0.000) 3.033 2.372 ( -2.066 0.000 0.000) 2.066 2.483 ( -2.233 0.000 0.000) 2.233 2.586 ( 1.447 0.000 0.000) 1.447 2.706 ( 1.466 0.000 0.000) 1.466 2.737 ( 2.851 0.000 0.000) 2.851 2.749 ( 2.784 0.000 0.000) 2.784 2.850 ( -4.341 0.000 0.000) 4.341 2.939 ( 3.642 0.000 0.000) 3.642 2.940 ( -1.253 0.000 0.000) 1.253 2.979 ( -3.135 0.000 0.000) 3.135 2.987 ( -1.462 0.000 0.000) 1.462 2.995 ( -1.491 0.000 0.000) 1.491 3.059 ( 3.086 0.000 0.000) 3.086 3.194 ( 1.793 0.000 0.000) 1.793 3.213 ( 2.731 0.000 0.000) 2.731 3.250 ( 2.871 0.000 0.000) 2.871 3.364 ( 0.914 0.000 0.000) 0.914 3.507 ( -1.554 0.000 0.000) 1.554 3.620 ( 4.216 0.000 0.000) 4.216 3.798 ( -0.227 0.000 0.000) 0.227 3.902 ( 1.145 0.000 0.000) 1.145 4.015 ( 3.538 0.000 0.000) 3.538 6.168 ( 0.345 0.000 0.000) 0.345 6.173 ( 0.227 0.000 0.000) 0.227 6.203 ( -0.245 0.000 0.000) 0.245 6.213 ( -0.348 0.000 0.000) 0.348 7.003 ( -7.545 0.000 0.000) 7.545 7.508 ( -9.250 0.000 0.000) 9.250 7.877 ( 14.519 0.000 0.000) 14.519 8.527 ( -1.326 0.000 0.000) 1.326 8.556 ( 3.470 0.000 0.000) 3.470 8.812 ( -1.826 0.000 0.000) 1.826 9.281 ( 2.858 0.000 0.000) 2.858 9.961 ( -10.130 0.000 0.000) 10.130 ======================= Grid point 2 (3/56) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.408 ( 6.624 0.000 0.000) 6.624 0.569 ( -2.156 0.000 0.000) 2.156 0.723 ( 17.945 0.000 0.000) 17.945 0.821 ( 5.401 0.000 0.000) 5.401 0.834 ( 12.428 0.000 0.000) 12.428 0.981 ( 3.357 0.000 0.000) 3.357 1.027 ( 7.948 0.000 0.000) 7.948 1.139 ( 0.109 0.000 0.000) 0.109 1.197 ( 7.022 0.000 0.000) 7.022 1.418 ( -12.130 0.000 0.000) 12.130 1.470 ( -4.660 0.000 0.000) 4.660 1.471 ( 1.379 0.000 0.000) 1.379 1.495 ( -10.266 0.000 0.000) 10.266 1.535 ( 4.456 0.000 0.000) 4.456 1.615 ( -7.869 0.000 0.000) 7.869 1.719 ( -4.198 0.000 0.000) 4.198 1.736 ( -6.030 0.000 0.000) 6.030 1.836 ( 10.122 0.000 0.000) 10.122 1.846 ( -6.811 0.000 0.000) 6.811 1.867 ( -6.097 0.000 0.000) 6.097 2.027 ( -3.559 0.000 0.000) 3.559 2.255 ( 0.469 0.000 0.000) 0.469 2.262 ( 0.197 0.000 0.000) 0.197 2.332 ( 0.648 0.000 0.000) 0.648 2.363 ( 0.787 0.000 0.000) 0.787 2.389 ( -6.694 0.000 0.000) 6.694 2.394 ( 2.944 0.000 0.000) 2.944 2.395 ( 2.921 0.000 0.000) 2.921 2.596 ( 0.096 0.000 0.000) 0.096 2.722 ( -7.395 0.000 0.000) 7.395 2.749 ( 2.970 0.000 0.000) 2.970 2.806 ( 4.060 0.000 0.000) 4.060 2.816 ( 3.955 0.000 0.000) 3.955 2.898 ( -4.173 0.000 0.000) 4.173 2.946 ( -2.801 0.000 0.000) 2.801 2.950 ( 1.347 0.000 0.000) 1.347 2.954 ( -2.820 0.000 0.000) 2.820 3.013 ( 2.662 0.000 0.000) 2.662 3.069 ( 0.008 0.000 0.000) 0.008 3.222 ( -3.421 0.000 0.000) 3.421 3.292 ( 6.804 0.000 0.000) 6.804 3.313 ( 5.035 0.000 0.000) 5.035 3.404 ( 2.058 0.000 0.000) 2.058 3.473 ( -2.322 0.000 0.000) 2.322 3.698 ( 3.797 0.000 0.000) 3.797 3.788 ( -0.933 0.000 0.000) 0.933 3.942 ( 3.162 0.000 0.000) 3.162 4.055 ( -0.046 0.000 0.000) 0.046 6.177 ( 0.581 0.000 0.000) 0.581 6.179 ( 0.391 0.000 0.000) 0.391 6.197 ( -0.400 0.000 0.000) 0.400 6.203 ( -0.593 0.000 0.000) 0.593 6.932 ( 1.092 0.000 0.000) 1.092 7.283 ( -13.370 0.000 0.000) 13.370 8.138 ( 12.054 0.000 0.000) 12.054 8.466 ( -5.281 0.000 0.000) 5.281 8.642 ( 4.997 0.000 0.000) 4.997 8.774 ( -2.051 0.000 0.000) 2.051 9.366 ( 6.214 0.000 0.000) 6.214 9.735 ( -12.430 0.000 0.000) 12.430 ======================= Grid point 3 (4/56) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( -4.264 0.000 0.000) 4.264 0.507 ( 4.264 0.000 0.000) 4.264 0.884 ( -0.755 0.000 0.000) 0.755 0.884 ( 0.755 0.000 0.000) 0.755 1.026 ( -11.793 0.000 0.000) 11.793 1.026 ( 11.793 0.000 0.000) 11.793 1.155 ( -2.821 0.000 0.000) 2.821 1.155 ( 2.821 0.000 0.000) 2.821 1.282 ( -0.822 0.000 0.000) 0.822 1.282 ( 0.822 0.000 0.000) 0.822 1.358 ( -1.947 0.000 0.000) 1.947 1.358 ( 1.947 0.000 0.000) 1.947 1.484 ( -3.824 0.000 0.000) 3.824 1.484 ( 3.824 0.000 0.000) 3.824 1.640 ( -5.072 0.000 0.000) 5.072 1.640 ( 5.072 0.000 0.000) 5.072 1.732 ( -4.481 0.000 0.000) 4.481 1.732 ( 4.481 0.000 0.000) 4.481 1.841 ( -3.212 0.000 0.000) 3.212 1.841 ( 3.212 0.000 0.000) 3.212 2.165 ( -12.438 0.000 0.000) 12.438 2.165 ( 12.438 0.000 0.000) 12.438 2.261 ( -0.177 0.000 0.000) 0.177 2.261 ( 0.177 0.000 0.000) 0.177 2.376 ( -0.183 0.000 0.000) 0.183 2.376 ( 0.183 0.000 0.000) 0.183 2.424 ( -0.027 0.000 0.000) 0.027 2.424 ( 0.027 0.000 0.000) 0.027 2.618 ( -3.097 0.000 0.000) 3.097 2.618 ( 3.097 0.000 0.000) 3.097 2.816 ( -4.040 0.000 0.000) 4.040 2.816 ( 4.040 0.000 0.000) 4.040 2.882 ( -3.812 0.000 0.000) 3.812 2.882 ( 3.812 0.000 0.000) 3.812 2.890 ( -3.764 0.000 0.000) 3.764 2.890 ( 3.764 0.000 0.000) 3.764 2.993 ( -2.609 0.000 0.000) 2.609 2.993 ( 2.609 0.000 0.000) 2.609 3.135 ( -5.004 0.000 0.000) 5.004 3.135 ( 5.004 0.000 0.000) 5.004 3.390 ( -1.491 0.000 0.000) 1.491 3.390 ( 1.491 0.000 0.000) 1.491 3.414 ( -2.680 0.000 0.000) 2.680 3.414 ( 2.680 0.000 0.000) 2.680 3.758 ( -2.360 0.000 0.000) 2.360 3.758 ( 2.360 0.000 0.000) 2.360 4.013 ( -3.756 0.000 0.000) 3.756 4.013 ( 3.756 0.000 0.000) 3.756 6.186 ( -0.105 0.000 0.000) 0.105 6.186 ( 0.105 0.000 0.000) 0.105 6.192 ( -0.326 0.000 0.000) 0.326 6.192 ( 0.326 0.000 0.000) 0.326 7.046 ( -10.281 0.000 0.000) 10.281 7.046 ( 10.281 0.000 0.000) 10.281 8.332 ( -8.580 0.000 0.000) 8.580 8.332 ( 8.580 0.000 0.000) 8.580 8.725 ( -3.430 0.000 0.000) 3.430 8.725 ( 3.430 0.000 0.000) 3.430 9.519 ( -9.847 0.000 0.000) 9.847 9.519 ( 9.847 0.000 0.000) 9.847 ======================= Grid point 7 (5/56) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.292 ( 0.000 15.248 0.000) 15.248 0.357 ( 0.000 18.711 0.000) 18.711 0.593 ( 0.000 29.935 0.000) 29.935 0.676 ( 0.000 7.165 0.000) 7.165 0.772 ( 0.000 8.165 0.000) 8.165 0.967 ( 0.000 -3.847 0.000) 3.847 0.974 ( 0.000 14.488 0.000) 14.488 1.164 ( 0.000 2.459 0.000) 2.459 1.320 ( 0.000 8.108 0.000) 8.108 1.362 ( 0.000 3.051 0.000) 3.051 1.404 ( 0.000 4.730 0.000) 4.730 1.490 ( 0.000 8.714 0.000) 8.714 1.549 ( 0.000 -1.940 0.000) 1.940 1.735 ( 0.000 2.327 0.000) 2.327 1.750 ( 0.000 -6.071 0.000) 6.071 1.763 ( 0.000 -4.302 0.000) 4.302 1.842 ( 0.000 0.513 0.000) 0.513 2.053 ( 0.000 -3.894 0.000) 3.894 2.091 ( 0.000 2.809 0.000) 2.809 2.150 ( 0.000 5.369 0.000) 5.369 2.174 ( 0.000 -0.475 0.000) 0.475 2.197 ( 0.000 4.537 0.000) 4.537 2.269 ( 0.000 6.983 0.000) 6.983 2.286 ( 0.000 1.415 0.000) 1.415 2.300 ( 0.000 2.446 0.000) 2.446 2.348 ( 0.000 3.798 0.000) 3.798 2.498 ( 0.000 7.557 0.000) 7.557 2.506 ( 0.000 0.895 0.000) 0.895 2.522 ( 0.000 2.173 0.000) 2.173 2.690 ( 0.000 -0.233 0.000) 0.233 2.750 ( 0.000 3.319 0.000) 3.319 2.798 ( 0.000 7.036 0.000) 7.036 2.870 ( 0.000 -2.138 0.000) 2.138 2.887 ( 0.000 -0.061 0.000) 0.061 2.945 ( 0.000 0.233 0.000) 0.233 2.974 ( 0.000 -3.421 0.000) 3.421 3.008 ( 0.000 0.152 0.000) 0.152 3.090 ( 0.000 6.532 0.000) 6.532 3.125 ( 0.000 -1.145 0.000) 1.145 3.136 ( 0.000 -5.375 0.000) 5.375 3.157 ( 0.000 -2.829 0.000) 2.829 3.204 ( 0.000 -0.728 0.000) 0.728 3.341 ( 0.000 -1.500 0.000) 1.500 3.395 ( 0.000 3.602 0.000) 3.602 3.551 ( 0.000 -0.314 0.000) 0.314 3.689 ( 0.000 -1.664 0.000) 1.664 3.769 ( 0.000 -2.931 0.000) 2.931 3.846 ( 0.000 -10.027 0.000) 10.027 6.304 ( 0.000 7.264 0.000) 7.264 6.340 ( 0.000 12.841 0.000) 12.841 6.471 ( 0.000 25.127 0.000) 25.127 6.763 ( 0.000 -2.902 0.000) 2.902 7.021 ( 0.000 -9.437 0.000) 9.437 7.470 ( 0.000 -13.263 0.000) 13.263 7.602 ( 0.000 -8.566 0.000) 8.566 8.495 ( 0.000 -2.571 0.000) 2.571 8.607 ( 0.000 -7.147 0.000) 7.147 8.896 ( 0.000 4.774 0.000) 4.774 9.225 ( 0.000 -2.664 0.000) 2.664 9.854 ( 0.000 -14.851 0.000) 14.851 ======================= Grid point 8 (6/56) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.326 ( 6.162 10.589 0.000) 12.252 0.364 ( 6.099 11.042 0.000) 12.615 0.663 ( -1.297 6.869 0.000) 6.990 0.761 ( 0.092 5.305 0.000) 5.306 0.831 ( 16.719 23.348 0.000) 28.716 0.991 ( 1.015 -2.778 0.000) 2.958 1.045 ( 5.700 13.340 0.000) 14.507 1.164 ( -0.099 2.454 0.000) 2.456 1.209 ( -3.768 7.957 0.000) 8.804 1.397 ( 3.658 -0.363 0.000) 3.676 1.498 ( -5.436 -2.916 0.000) 6.168 1.525 ( 2.998 7.741 0.000) 8.301 1.603 ( -6.954 -2.136 0.000) 7.275 1.619 ( 12.860 4.058 0.000) 13.486 1.654 ( -8.170 -2.772 0.000) 8.628 1.752 ( -3.722 1.077 0.000) 3.875 1.830 ( -1.959 2.289 0.000) 3.013 1.991 ( -4.771 -1.670 0.000) 5.055 2.042 ( -6.720 10.858 0.000) 12.770 2.097 ( -5.249 10.011 0.000) 11.304 2.120 ( -2.903 -1.435 0.000) 3.239 2.268 ( 4.066 1.023 0.000) 4.193 2.285 ( 0.260 3.514 0.000) 3.524 2.316 ( 1.397 1.739 0.000) 2.231 2.342 ( 5.507 2.841 0.000) 6.197 2.355 ( 0.360 4.232 0.000) 4.247 2.428 ( -2.658 4.448 0.000) 5.181 2.493 ( -3.294 1.304 0.000) 3.542 2.563 ( 2.230 0.416 0.000) 2.269 2.701 ( 1.314 -0.284 0.000) 1.345 2.772 ( 1.905 2.138 0.000) 2.864 2.816 ( 1.732 6.291 0.000) 6.525 2.848 ( -3.965 0.285 0.000) 3.975 2.907 ( 3.185 -2.144 0.000) 3.840 2.941 ( -0.155 0.992 0.000) 1.004 2.975 ( -3.467 -0.361 0.000) 3.486 2.987 ( 0.331 -3.141 0.000) 3.159 3.078 ( -1.906 4.919 0.000) 5.275 3.106 ( -0.208 5.260 0.000) 5.264 3.164 ( 2.548 -5.497 0.000) 6.059 3.174 ( 2.353 -1.803 0.000) 2.964 3.225 ( 2.309 -1.387 0.000) 2.694 3.345 ( 0.335 -1.893 0.000) 1.923 3.440 ( 0.748 -3.971 0.000) 4.041 3.594 ( 4.129 -1.262 0.000) 4.317 3.756 ( 5.245 -6.088 0.000) 8.036 3.766 ( -0.253 -3.017 0.000) 3.027 3.888 ( 3.399 -10.269 0.000) 10.817 6.303 ( -0.125 8.050 0.000) 8.051 6.336 ( -0.465 12.508 0.000) 12.516 6.472 ( -0.139 25.662 0.000) 25.662 6.597 ( -10.064 17.531 0.000) 20.214 6.911 ( -7.337 -9.102 0.000) 11.691 7.389 ( -8.289 -11.867 0.000) 14.475 7.772 ( 13.789 -10.249 0.000) 17.180 8.463 ( -8.495 -5.002 0.000) 9.859 8.519 ( 2.510 -3.278 0.000) 4.129 8.816 ( -3.951 0.875 0.000) 4.046 9.250 ( 2.573 -2.940 0.000) 3.907 9.812 ( -6.643 -13.572 0.000) 15.111 ======================= Grid point 9 (7/56) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.470 ( 4.476 6.414 0.000) 7.821 0.558 ( 11.914 -3.360 0.000) 12.379 0.636 ( 1.333 4.754 0.000) 4.937 0.808 ( 4.752 1.037 0.000) 4.864 0.954 ( -1.115 3.053 0.000) 3.250 1.107 ( -0.259 4.456 0.000) 4.463 1.144 ( -4.521 -0.488 0.000) 4.547 1.148 ( 11.452 14.484 0.000) 18.464 1.237 ( 4.608 3.811 0.000) 5.980 1.383 ( -2.744 2.997 0.000) 4.063 1.393 ( -3.558 -2.654 0.000) 4.439 1.531 ( 1.356 2.897 0.000) 3.199 1.532 ( -1.756 2.507 0.000) 3.060 1.635 ( 4.665 8.983 0.000) 10.122 1.650 ( -6.136 3.332 0.000) 6.983 1.768 ( -3.648 4.653 0.000) 5.913 1.849 ( 7.508 4.217 0.000) 8.611 1.897 ( -4.536 3.140 0.000) 5.517 1.908 ( -4.469 10.805 0.000) 11.693 1.975 ( -6.957 12.101 0.000) 13.958 2.037 ( -3.043 2.289 0.000) 3.808 2.289 ( -0.068 1.833 0.000) 1.834 2.320 ( 0.632 -2.509 0.000) 2.587 2.335 ( -1.219 0.442 0.000) 1.296 2.343 ( 0.296 7.283 0.000) 7.289 2.395 ( -5.183 1.828 0.000) 5.496 2.436 ( 3.603 3.761 0.000) 5.209 2.447 ( 2.780 3.421 0.000) 4.408 2.586 ( 0.728 0.039 0.000) 0.729 2.721 ( -6.753 0.068 0.000) 6.754 2.740 ( 2.666 -0.728 0.000) 2.763 2.821 ( 1.638 0.361 0.000) 1.678 2.870 ( 3.469 5.306 0.000) 6.339 2.902 ( -3.117 0.540 0.000) 3.164 2.942 ( -1.156 -1.921 0.000) 2.242 2.969 ( 2.616 2.861 0.000) 3.877 2.989 ( 0.372 -0.169 0.000) 0.408 3.041 ( -0.903 4.589 0.000) 4.677 3.087 ( -1.528 3.633 0.000) 3.941 3.173 ( -2.220 -4.851 0.000) 5.335 3.260 ( 5.508 -3.003 0.000) 6.273 3.288 ( 4.135 -2.541 0.000) 4.853 3.360 ( 0.821 -3.966 0.000) 4.050 3.422 ( -2.122 -4.535 0.000) 5.007 3.671 ( 3.618 -2.275 0.000) 4.273 3.756 ( -0.926 -3.016 0.000) 3.155 3.847 ( 4.290 -7.237 0.000) 8.413 3.936 ( 0.900 -9.935 0.000) 9.976 6.302 ( 0.110 9.550 0.000) 9.551 6.323 ( -0.797 11.670 0.000) 11.697 6.457 ( -1.268 24.116 0.000) 24.149 6.475 ( -3.433 21.714 0.000) 21.984 6.850 ( 1.858 -7.730 0.000) 7.951 7.185 ( -12.090 -9.307 0.000) 15.257 8.026 ( 11.898 -11.735 0.000) 16.712 8.341 ( -5.693 -11.222 0.000) 12.583 8.585 ( 4.158 -4.673 0.000) 6.255 8.745 ( -3.854 -2.450 0.000) 4.567 9.324 ( 5.290 -4.055 0.000) 6.665 9.635 ( -10.414 -9.351 0.000) 13.996 ======================= Grid point 10 (8/56) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( -3.801 4.132 0.000) 5.615 0.545 ( 3.801 4.132 0.000) 5.615 0.850 ( -6.740 -3.831 0.000) 7.752 0.850 ( 6.740 -3.831 0.000) 7.752 0.970 ( -5.916 0.296 0.000) 5.923 0.970 ( 5.916 0.296 0.000) 5.923 1.138 ( -4.755 -0.795 0.000) 4.821 1.138 ( 4.755 -0.795 0.000) 4.821 1.351 ( -4.842 2.804 0.000) 5.595 1.351 ( 4.842 2.804 0.000) 5.595 1.485 ( -7.053 11.299 0.000) 13.320 1.485 ( 7.053 11.299 0.000) 13.320 1.549 ( -0.917 5.168 0.000) 5.249 1.549 ( 0.917 5.168 0.000) 5.249 1.709 ( -2.964 7.279 0.000) 7.860 1.709 ( 2.964 7.279 0.000) 7.860 1.860 ( -3.227 11.064 0.000) 11.525 1.860 ( 3.227 11.064 0.000) 11.525 1.873 ( -2.040 4.900 0.000) 5.308 1.873 ( 2.040 4.900 0.000) 5.308 2.163 ( -11.320 0.055 0.000) 11.320 2.163 ( 11.320 0.055 0.000) 11.320 2.309 ( -0.618 2.134 0.000) 2.222 2.309 ( 0.618 2.134 0.000) 2.222 2.369 ( -0.860 2.113 0.000) 2.282 2.369 ( 0.860 2.113 0.000) 2.282 2.475 ( -0.267 4.113 0.000) 4.122 2.475 ( 0.267 4.113 0.000) 4.122 2.619 ( -3.421 0.780 0.000) 3.509 2.619 ( 3.421 0.780 0.000) 3.509 2.799 ( -3.278 -1.374 0.000) 3.554 2.799 ( 3.278 -1.374 0.000) 3.554 2.898 ( -2.442 -0.267 0.000) 2.456 2.898 ( 2.442 -0.267 0.000) 2.456 2.946 ( -3.722 5.355 0.000) 6.521 2.946 ( 3.722 5.355 0.000) 6.521 3.023 ( -2.625 3.682 0.000) 4.522 3.023 ( 2.625 3.682 0.000) 4.522 3.108 ( -3.727 -2.233 0.000) 4.345 3.108 ( 3.727 -2.233 0.000) 4.345 3.345 ( -2.795 -4.898 0.000) 5.639 3.345 ( 2.795 -4.898 0.000) 5.639 3.366 ( -3.695 -3.959 0.000) 5.415 3.366 ( 3.695 -3.959 0.000) 5.415 3.727 ( -2.216 -2.808 0.000) 3.577 3.727 ( 2.216 -2.808 0.000) 3.577 3.916 ( -2.706 -8.233 0.000) 8.666 3.916 ( 2.706 -8.233 0.000) 8.666 6.309 ( -0.608 10.694 0.000) 10.712 6.309 ( 0.608 10.694 0.000) 10.712 6.443 ( -0.228 21.635 0.000) 21.637 6.443 ( 0.228 21.635 0.000) 21.637 6.968 ( -9.740 -7.062 0.000) 12.031 6.968 ( 9.740 -7.062 0.000) 12.031 8.214 ( -8.041 -12.223 0.000) 14.631 8.214 ( 8.041 -12.223 0.000) 14.631 8.667 ( -4.327 -4.574 0.000) 6.296 8.667 ( 4.327 -4.574 0.000) 6.296 9.453 ( -8.319 -6.254 0.000) 10.408 9.453 ( 8.319 -6.254 0.000) 10.408 ======================= Grid point 14 (9/56) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( 0.000 15.372 0.000) 15.372 0.727 ( 0.000 19.330 0.000) 19.330 0.871 ( 0.000 12.537 0.000) 12.537 0.918 ( 0.000 -0.769 0.000) 0.769 0.987 ( 0.000 13.510 0.000) 13.510 1.147 ( 0.000 26.687 0.000) 26.687 1.210 ( 0.000 6.434 0.000) 6.434 1.308 ( 0.000 14.040 0.000) 14.040 1.413 ( 0.000 3.765 0.000) 3.765 1.441 ( 0.000 4.615 0.000) 4.615 1.511 ( 0.000 -1.635 0.000) 1.635 1.604 ( 0.000 12.574 0.000) 12.574 1.611 ( 0.000 -7.293 0.000) 7.293 1.636 ( 0.000 0.265 0.000) 0.265 1.741 ( 0.000 8.039 0.000) 8.039 1.785 ( 0.000 2.510 0.000) 2.510 1.870 ( 0.000 1.913 0.000) 1.913 1.987 ( 0.000 -2.237 0.000) 2.237 2.085 ( 0.000 -1.015 0.000) 1.015 2.161 ( 0.000 -2.126 0.000) 2.126 2.165 ( 0.000 -0.515 0.000) 0.515 2.320 ( 0.000 3.158 0.000) 3.158 2.370 ( 0.000 4.613 0.000) 4.613 2.413 ( 0.000 7.283 0.000) 7.283 2.436 ( 0.000 10.430 0.000) 10.430 2.469 ( 0.000 8.588 0.000) 8.588 2.549 ( 0.000 0.035 0.000) 0.035 2.572 ( 0.000 7.395 0.000) 7.395 2.665 ( 0.000 8.567 0.000) 8.567 2.696 ( 0.000 1.620 0.000) 1.620 2.773 ( 0.000 -1.105 0.000) 1.105 2.831 ( 0.000 -1.715 0.000) 1.715 2.880 ( 0.000 -0.009 0.000) 0.009 2.891 ( 0.000 -4.787 0.000) 4.787 2.951 ( 0.000 4.634 0.000) 4.634 3.016 ( 0.000 7.322 0.000) 7.322 3.021 ( 0.000 1.419 0.000) 1.419 3.036 ( 0.000 -1.297 0.000) 1.297 3.076 ( 0.000 -3.114 0.000) 3.114 3.091 ( 0.000 -3.843 0.000) 3.843 3.189 ( 0.000 -0.773 0.000) 0.773 3.248 ( 0.000 8.261 0.000) 8.261 3.302 ( 0.000 -2.471 0.000) 2.471 3.438 ( 0.000 0.044 0.000) 0.044 3.571 ( 0.000 2.931 0.000) 2.931 3.655 ( 0.000 -1.531 0.000) 1.531 3.657 ( 0.000 -8.753 0.000) 8.753 3.703 ( 0.000 -3.468 0.000) 3.468 6.318 ( 0.000 -9.665 0.000) 9.665 6.552 ( 0.000 -3.631 0.000) 3.631 6.791 ( 0.000 -1.576 0.000) 1.576 6.835 ( 0.000 13.047 0.000) 13.047 6.863 ( 0.000 4.687 0.000) 4.687 7.101 ( 0.000 -24.289 0.000) 24.289 7.499 ( 0.000 3.897 0.000) 3.897 8.439 ( 0.000 -2.715 0.000) 2.715 8.450 ( 0.000 -8.605 0.000) 8.605 8.986 ( 0.000 4.197 0.000) 4.197 9.172 ( 0.000 -2.300 0.000) 2.300 9.508 ( 0.000 -18.838 0.000) 18.838 ======================= Grid point 15 (10/56) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( 2.011 13.879 0.000) 14.024 0.638 ( -5.231 18.639 0.000) 19.359 0.847 ( -2.281 11.150 0.000) 11.381 0.931 ( -4.191 11.402 0.000) 12.148 0.961 ( 3.612 1.087 0.000) 3.772 1.216 ( -0.430 5.418 0.000) 5.435 1.268 ( 5.545 15.340 0.000) 16.312 1.294 ( -4.495 6.464 0.000) 7.873 1.363 ( 0.564 11.082 0.000) 11.096 1.443 ( -1.473 5.985 0.000) 6.163 1.484 ( -0.557 3.307 0.000) 3.353 1.563 ( -1.046 -0.971 0.000) 1.427 1.574 ( -1.028 -0.441 0.000) 1.119 1.737 ( 6.678 7.848 0.000) 10.305 1.774 ( 5.644 11.838 0.000) 13.115 1.790 ( -2.392 2.591 0.000) 3.527 1.886 ( 0.898 3.134 0.000) 3.260 1.967 ( -0.201 -0.591 0.000) 0.625 2.074 ( -1.964 -1.826 0.000) 2.682 2.199 ( 1.752 1.547 0.000) 2.337 2.219 ( 3.066 -0.177 0.000) 3.072 2.339 ( 2.639 5.616 0.000) 6.205 2.366 ( -0.286 4.035 0.000) 4.046 2.400 ( -1.682 9.965 0.000) 10.107 2.434 ( -3.093 5.493 0.000) 6.304 2.437 ( 1.193 4.933 0.000) 5.075 2.524 ( -2.392 1.419 0.000) 2.781 2.564 ( -1.284 9.646 0.000) 9.731 2.626 ( -1.774 5.168 0.000) 5.464 2.704 ( 1.094 0.897 0.000) 1.414 2.768 ( -0.703 -1.459 0.000) 1.620 2.863 ( -1.973 0.979 0.000) 2.202 2.873 ( 2.706 -0.906 0.000) 2.854 2.901 ( 0.923 -4.926 0.000) 5.012 2.944 ( -1.314 1.416 0.000) 1.932 2.992 ( -1.228 6.180 0.000) 6.301 3.025 ( 0.908 6.651 0.000) 6.713 3.055 ( 1.658 -2.795 0.000) 3.250 3.103 ( 1.988 -2.445 0.000) 3.151 3.123 ( 2.897 -2.824 0.000) 4.046 3.198 ( 1.069 -1.369 0.000) 1.737 3.237 ( -1.116 7.345 0.000) 7.429 3.295 ( -0.809 -3.156 0.000) 3.258 3.411 ( -2.671 -0.078 0.000) 2.672 3.589 ( 1.787 1.081 0.000) 2.089 3.674 ( 1.903 -2.904 0.000) 3.472 3.684 ( 1.666 -7.249 0.000) 7.438 3.707 ( 0.963 -5.424 0.000) 5.508 6.360 ( 3.865 -6.686 0.000) 7.723 6.509 ( -3.645 -7.738 0.000) 8.554 6.749 ( -3.085 1.602 0.000) 3.477 6.782 ( -4.906 3.003 0.000) 5.753 6.905 ( 3.276 12.597 0.000) 13.016 7.106 ( 0.084 -11.587 0.000) 11.588 7.573 ( 6.944 -4.320 0.000) 8.178 8.352 ( -10.172 -6.459 0.000) 12.049 8.457 ( 1.929 -2.493 0.000) 3.152 8.843 ( -9.954 1.334 0.000) 10.043 9.186 ( 1.470 -3.124 0.000) 3.453 9.511 ( -1.821 -15.479 0.000) 15.586 ======================= Grid point 16 (11/56) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 3.005 9.438 0.000) 9.905 0.644 ( 0.843 10.872 0.000) 10.905 0.798 ( -1.965 10.819 0.000) 10.996 0.885 ( -0.172 6.452 0.000) 6.455 1.027 ( 2.955 4.953 0.000) 5.768 1.137 ( -8.994 1.675 0.000) 9.149 1.188 ( -2.869 4.932 0.000) 5.706 1.239 ( -5.832 -1.226 0.000) 5.959 1.337 ( -0.667 6.299 0.000) 6.334 1.457 ( -2.397 1.795 0.000) 2.994 1.551 ( 8.431 13.252 0.000) 15.706 1.621 ( 4.920 6.966 0.000) 8.529 1.633 ( 5.562 7.882 0.000) 9.647 1.722 ( -3.321 4.051 0.000) 5.238 1.830 ( 4.097 8.856 0.000) 9.758 1.886 ( -0.450 7.090 0.000) 7.105 1.948 ( 10.325 7.737 0.000) 12.902 1.963 ( -1.114 3.107 0.000) 3.301 2.008 ( -4.068 1.930 0.000) 4.503 2.217 ( -2.027 5.564 0.000) 5.922 2.225 ( 1.425 6.492 0.000) 6.647 2.300 ( -4.894 6.750 0.000) 8.337 2.324 ( -5.863 7.603 0.000) 9.601 2.368 ( -1.891 3.464 0.000) 3.946 2.444 ( -1.102 1.338 0.000) 1.733 2.458 ( 2.463 1.931 0.000) 3.130 2.526 ( 3.670 4.931 0.000) 6.147 2.545 ( 0.894 8.191 0.000) 8.240 2.628 ( 1.353 4.236 0.000) 4.446 2.731 ( -3.188 0.970 0.000) 3.332 2.732 ( 1.808 0.189 0.000) 1.818 2.828 ( -1.476 1.341 0.000) 1.994 2.883 ( -0.915 -3.590 0.000) 3.705 2.887 ( -3.143 -1.267 0.000) 3.389 2.946 ( 3.017 -2.266 0.000) 3.773 3.000 ( 1.030 4.562 0.000) 4.677 3.076 ( 3.285 7.360 0.000) 8.060 3.077 ( 1.337 -1.488 0.000) 2.001 3.137 ( 0.707 2.077 0.000) 2.194 3.162 ( 0.708 0.028 0.000) 0.708 3.213 ( -0.810 1.749 0.000) 1.928 3.224 ( 1.271 -3.516 0.000) 3.739 3.276 ( -0.846 -4.496 0.000) 4.575 3.348 ( -3.626 -1.475 0.000) 3.915 3.629 ( 2.112 -1.702 0.000) 2.712 3.686 ( -0.738 -3.945 0.000) 4.014 3.719 ( 2.452 -5.573 0.000) 6.088 3.745 ( 1.712 -8.858 0.000) 9.022 6.434 ( 3.097 0.114 0.000) 3.099 6.453 ( -1.506 -8.523 0.000) 8.655 6.681 ( -4.694 -9.897 0.000) 10.954 6.690 ( -3.064 1.229 0.000) 3.301 6.972 ( 3.646 20.984 0.000) 21.299 7.090 ( -1.849 8.418 0.000) 8.618 7.729 ( 8.891 -14.816 0.000) 17.279 8.118 ( -12.525 -9.826 0.000) 15.920 8.512 ( 3.787 -2.062 0.000) 4.312 8.696 ( -5.907 -2.223 0.000) 6.312 9.229 ( 3.172 -5.150 0.000) 6.049 9.426 ( -6.203 -10.723 0.000) 12.388 ======================= Grid point 17 (12/56) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( -0.437 6.873 0.000) 6.887 0.657 ( 0.437 6.873 0.000) 6.887 0.840 ( -5.924 4.886 0.000) 7.679 0.840 ( 5.924 4.886 0.000) 7.679 1.052 ( -0.636 7.093 0.000) 7.121 1.052 ( 0.636 7.093 0.000) 7.121 1.147 ( -0.354 1.842 0.000) 1.875 1.147 ( 0.354 1.842 0.000) 1.875 1.391 ( -4.311 2.203 0.000) 4.842 1.391 ( 4.311 2.203 0.000) 4.842 1.653 ( -3.001 6.046 0.000) 6.750 1.653 ( 3.001 6.046 0.000) 6.750 1.703 ( -1.387 9.059 0.000) 9.164 1.703 ( 1.387 9.059 0.000) 9.164 1.876 ( -0.836 8.425 0.000) 8.466 1.876 ( 0.836 8.425 0.000) 8.466 1.948 ( -0.841 4.802 0.000) 4.875 1.948 ( 0.841 4.802 0.000) 4.875 2.158 ( -10.589 8.553 0.000) 13.612 2.158 ( 10.589 8.553 0.000) 13.612 2.203 ( -1.243 10.482 0.000) 10.555 2.203 ( 1.243 10.482 0.000) 10.555 2.305 ( -3.607 0.169 0.000) 3.611 2.305 ( 3.607 0.169 0.000) 3.611 2.455 ( -1.270 3.602 0.000) 3.819 2.455 ( 1.270 3.602 0.000) 3.819 2.573 ( -0.216 6.099 0.000) 6.103 2.573 ( 0.216 6.099 0.000) 6.103 2.669 ( -2.891 3.988 0.000) 4.926 2.669 ( 2.891 3.988 0.000) 4.926 2.780 ( -3.260 0.154 0.000) 3.264 2.780 ( 3.260 0.154 0.000) 3.264 2.865 ( -0.550 -2.958 0.000) 3.008 2.865 ( 0.550 -2.958 0.000) 3.008 2.994 ( -1.738 -1.518 0.000) 2.308 2.994 ( 1.738 -1.518 0.000) 2.308 3.112 ( -2.533 5.796 0.000) 6.325 3.112 ( 2.533 5.796 0.000) 6.325 3.141 ( -2.662 5.199 0.000) 5.841 3.141 ( 2.662 5.199 0.000) 5.841 3.224 ( -1.168 -6.344 0.000) 6.450 3.224 ( 1.168 -6.344 0.000) 6.450 3.289 ( -2.266 -3.299 0.000) 4.003 3.289 ( 2.266 -3.299 0.000) 4.003 3.664 ( -1.515 -3.328 0.000) 3.657 3.664 ( 1.515 -3.328 0.000) 3.657 3.753 ( -0.855 -7.768 0.000) 7.815 3.753 ( 0.855 -7.768 0.000) 7.815 6.453 ( -0.737 -2.090 0.000) 2.216 6.453 ( 0.737 -2.090 0.000) 2.216 6.644 ( -1.038 -7.471 0.000) 7.543 6.644 ( 1.038 -7.471 0.000) 7.543 7.039 ( -3.309 20.521 0.000) 20.786 7.039 ( 3.309 20.521 0.000) 20.786 7.906 ( -9.946 -16.491 0.000) 19.259 7.906 ( 9.946 -16.491 0.000) 19.259 8.596 ( -4.906 -2.173 0.000) 5.366 8.596 ( 4.906 -2.173 0.000) 5.366 9.310 ( -5.407 -7.571 0.000) 9.303 9.310 ( 5.407 -7.571 0.000) 9.303 ======================= Grid point 21 (13/56) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( 0.000 13.569 0.000) 13.569 0.944 ( 0.000 3.616 0.000) 3.616 1.100 ( 0.000 18.575 0.000) 18.575 1.146 ( 0.000 15.273 0.000) 15.273 1.275 ( 0.000 15.427 0.000) 15.427 1.343 ( 0.000 7.639 0.000) 7.639 1.460 ( 0.000 -0.498 0.000) 0.498 1.469 ( 0.000 -4.699 0.000) 4.699 1.499 ( 0.000 5.218 0.000) 5.218 1.503 ( 0.000 1.361 0.000) 1.361 1.553 ( 0.000 7.515 0.000) 7.515 1.625 ( 0.000 17.161 0.000) 17.161 1.665 ( 0.000 6.811 0.000) 6.811 1.827 ( 0.000 1.928 0.000) 1.928 1.829 ( 0.000 9.961 0.000) 9.961 1.913 ( 0.000 2.824 0.000) 2.824 1.947 ( 0.000 11.076 0.000) 11.076 1.981 ( 0.000 1.502 0.000) 1.502 2.081 ( 0.000 0.902 0.000) 0.902 2.122 ( 0.000 -1.472 0.000) 1.472 2.151 ( 0.000 -0.812 0.000) 0.812 2.341 ( 0.000 0.141 0.000) 0.141 2.442 ( 0.000 2.027 0.000) 2.027 2.491 ( 0.000 -4.744 0.000) 4.744 2.547 ( 0.000 5.668 0.000) 5.668 2.580 ( 0.000 1.737 0.000) 1.737 2.610 ( 0.000 6.829 0.000) 6.829 2.720 ( 0.000 0.266 0.000) 0.266 2.734 ( 0.000 2.444 0.000) 2.444 2.779 ( 0.000 2.546 0.000) 2.546 2.788 ( 0.000 -1.378 0.000) 1.378 2.850 ( 0.000 7.574 0.000) 7.574 2.865 ( 0.000 7.961 0.000) 7.961 2.873 ( 0.000 -1.057 0.000) 1.057 2.927 ( 0.000 -0.197 0.000) 0.197 3.004 ( 0.000 -4.157 0.000) 4.157 3.012 ( 0.000 -4.229 0.000) 4.229 3.063 ( 0.000 3.174 0.000) 3.174 3.162 ( 0.000 2.152 0.000) 2.152 3.164 ( 0.000 8.450 0.000) 8.450 3.205 ( 0.000 7.038 0.000) 7.038 3.247 ( 0.000 -3.026 0.000) 3.026 3.391 ( 0.000 5.895 0.000) 5.895 3.413 ( 0.000 -1.916 0.000) 1.916 3.523 ( 0.000 -4.673 0.000) 4.673 3.641 ( 0.000 0.331 0.000) 0.331 3.643 ( 0.000 3.759 0.000) 3.759 3.648 ( 0.000 -2.058 0.000) 2.058 5.996 ( 0.000 -21.248 0.000) 21.248 6.180 ( 0.000 -26.083 0.000) 26.083 6.442 ( 0.000 -27.689 0.000) 27.689 6.553 ( 0.000 -31.339 0.000) 31.339 7.173 ( 0.000 19.234 0.000) 19.234 7.190 ( 0.000 19.966 0.000) 19.966 7.681 ( 0.000 9.045 0.000) 9.045 8.289 ( 0.000 -7.702 0.000) 7.702 8.411 ( 0.000 0.472 0.000) 0.472 9.049 ( 0.000 2.081 0.000) 2.081 9.147 ( 0.000 -0.418 0.000) 0.418 9.182 ( 0.000 -13.923 0.000) 13.923 ======================= Grid point 22 (14/56) ======================= q-point: ( 0.17 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 0.162 12.930 0.000) 12.931 0.963 ( -0.180 6.395 0.000) 6.397 1.023 ( -4.582 16.692 0.000) 17.310 1.130 ( -1.145 14.122 0.000) 14.168 1.165 ( -8.238 11.521 0.000) 14.163 1.346 ( -5.198 2.476 0.000) 5.758 1.355 ( -2.486 8.434 0.000) 8.793 1.368 ( -5.492 2.716 0.000) 6.127 1.518 ( -1.050 1.112 0.000) 1.529 1.560 ( -3.408 2.935 0.000) 4.498 1.600 ( 2.609 6.807 0.000) 7.290 1.638 ( 6.226 5.202 0.000) 8.113 1.709 ( 6.202 14.846 0.000) 16.090 1.846 ( -0.189 2.865 0.000) 2.871 1.891 ( 3.476 7.448 0.000) 8.219 1.958 ( 4.070 4.761 0.000) 6.263 1.966 ( 0.801 0.308 0.000) 0.858 2.009 ( 6.031 11.419 0.000) 12.914 2.059 ( 0.633 1.597 0.000) 1.718 2.189 ( 4.634 -1.607 0.000) 4.905 2.196 ( 0.912 -0.663 0.000) 1.128 2.367 ( 3.812 -0.354 0.000) 3.828 2.410 ( -2.878 -1.519 0.000) 3.255 2.454 ( -2.019 -0.993 0.000) 2.250 2.568 ( 0.573 2.817 0.000) 2.875 2.579 ( 0.346 4.764 0.000) 4.776 2.600 ( -1.103 8.749 0.000) 8.818 2.706 ( -2.513 2.040 0.000) 3.236 2.722 ( -1.025 0.287 0.000) 1.065 2.745 ( -0.952 3.936 0.000) 4.049 2.771 ( -0.582 1.870 0.000) 1.959 2.847 ( 0.375 3.313 0.000) 3.334 2.868 ( -1.083 -0.131 0.000) 1.091 2.914 ( 2.395 6.159 0.000) 6.608 2.934 ( 0.095 1.165 0.000) 1.169 3.031 ( 2.497 -4.210 0.000) 4.895 3.052 ( 3.674 -4.130 0.000) 5.528 3.057 ( -0.554 3.684 0.000) 3.725 3.143 ( -0.095 4.295 0.000) 4.296 3.183 ( 0.365 3.671 0.000) 3.689 3.198 ( -0.133 7.033 0.000) 7.035 3.231 ( -1.489 -2.095 0.000) 2.570 3.357 ( -3.190 2.768 0.000) 4.224 3.409 ( -0.682 1.407 0.000) 1.564 3.549 ( 2.290 -5.192 0.000) 5.674 3.631 ( -0.718 2.012 0.000) 2.137 3.642 ( -0.548 -2.241 0.000) 2.307 3.646 ( -0.045 0.767 0.000) 0.769 6.059 ( 6.221 -21.811 0.000) 22.681 6.130 ( -3.470 -24.814 0.000) 25.055 6.462 ( -8.237 -27.884 0.000) 29.075 6.505 ( 4.093 -27.585 0.000) 27.887 7.191 ( 1.105 17.825 0.000) 17.859 7.243 ( 6.243 16.482 0.000) 17.624 7.675 ( -0.677 8.489 0.000) 8.516 8.222 ( -7.683 -6.538 0.000) 10.089 8.444 ( 3.270 1.600 0.000) 3.640 8.849 ( -12.623 -0.857 0.000) 12.652 9.142 ( -0.389 -1.377 0.000) 1.431 9.269 ( 2.634 -8.832 0.000) 9.217 ======================= Grid point 23 (15/56) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( -1.983 11.601 0.000) 11.769 0.872 ( -4.777 15.141 0.000) 15.876 1.020 ( -0.028 10.837 0.000) 10.837 1.042 ( -3.464 9.599 0.000) 10.205 1.141 ( 2.943 6.833 0.000) 7.440 1.224 ( -5.340 6.079 0.000) 8.091 1.267 ( -4.800 5.385 0.000) 7.214 1.318 ( -3.019 8.553 0.000) 9.070 1.475 ( -2.749 7.691 0.000) 8.168 1.490 ( -1.634 2.930 0.000) 3.355 1.699 ( 5.124 4.303 0.000) 6.692 1.746 ( 4.636 2.832 0.000) 5.432 1.802 ( 2.942 7.442 0.000) 8.003 1.815 ( -1.851 5.513 0.000) 5.815 1.937 ( 2.399 4.215 0.000) 4.850 2.003 ( 1.863 0.833 0.000) 2.041 2.034 ( 2.652 7.977 0.000) 8.406 2.072 ( -0.222 4.622 0.000) 4.627 2.160 ( 7.486 12.064 0.000) 14.198 2.202 ( 1.944 -2.685 0.000) 3.315 2.210 ( -1.707 -1.790 0.000) 2.473 2.393 ( -2.683 -3.391 0.000) 4.324 2.425 ( 1.863 1.019 0.000) 2.124 2.436 ( 1.349 -0.392 0.000) 1.404 2.565 ( -0.779 8.757 0.000) 8.792 2.579 ( -1.058 11.792 0.000) 11.839 2.602 ( 2.500 2.227 0.000) 3.348 2.662 ( 0.011 1.920 0.000) 1.920 2.722 ( 1.097 3.470 0.000) 3.639 2.752 ( 0.512 1.264 0.000) 1.364 2.761 ( -0.438 0.136 0.000) 0.459 2.830 ( -2.688 1.211 0.000) 2.948 2.846 ( -0.282 2.279 0.000) 2.297 2.908 ( -2.624 4.273 0.000) 5.014 2.956 ( 2.282 3.917 0.000) 4.533 3.044 ( -0.944 4.692 0.000) 4.786 3.084 ( 2.493 -3.232 0.000) 4.081 3.117 ( 2.664 -4.082 0.000) 4.875 3.137 ( -1.787 0.220 0.000) 1.801 3.171 ( -0.851 -3.526 0.000) 3.627 3.214 ( -0.017 3.863 0.000) 3.863 3.234 ( 4.055 7.031 0.000) 8.117 3.284 ( -3.964 2.012 0.000) 4.446 3.383 ( -2.245 3.992 0.000) 4.581 3.593 ( 1.933 -5.309 0.000) 5.650 3.617 ( -0.657 0.352 0.000) 0.745 3.631 ( -0.500 -2.627 0.000) 2.674 3.643 ( -0.250 -1.733 0.000) 1.751 6.094 ( 0.306 -23.401 0.000) 23.403 6.212 ( 9.223 -22.853 0.000) 24.644 6.291 ( -8.738 -23.930 0.000) 25.475 6.519 ( -3.407 -24.157 0.000) 24.396 7.278 ( 8.228 12.916 0.000) 15.315 7.366 ( 5.764 15.080 0.000) 16.144 7.656 ( -0.949 5.529 0.000) 5.610 7.986 ( -16.003 -4.269 0.000) 16.562 8.522 ( 4.476 3.338 0.000) 5.584 8.675 ( -5.555 0.423 0.000) 5.571 9.143 ( 0.806 -3.539 0.000) 3.630 9.256 ( -3.233 -6.599 0.000) 7.348 ======================= Grid point 24 (16/56) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( -0.474 11.675 0.000) 11.685 0.831 ( 0.474 11.675 0.000) 11.685 1.017 ( -0.262 11.645 0.000) 11.648 1.017 ( 0.262 11.645 0.000) 11.648 1.175 ( -0.185 3.476 0.000) 3.481 1.175 ( 0.185 3.476 0.000) 3.481 1.248 ( -3.613 9.863 0.000) 10.504 1.248 ( 3.613 9.863 0.000) 10.504 1.462 ( -0.903 5.536 0.000) 5.609 1.462 ( 0.903 5.536 0.000) 5.609 1.772 ( -2.322 5.129 0.000) 5.630 1.772 ( 2.322 5.129 0.000) 5.630 1.814 ( -1.428 3.323 0.000) 3.616 1.814 ( 1.428 3.323 0.000) 3.616 1.999 ( -3.325 3.914 0.000) 5.135 1.999 ( 3.325 3.914 0.000) 5.135 2.046 ( -1.178 5.010 0.000) 5.146 2.046 ( 1.178 5.010 0.000) 5.146 2.214 ( -0.975 0.923 0.000) 1.342 2.214 ( 0.975 0.923 0.000) 1.342 2.301 ( -6.104 2.392 0.000) 6.556 2.301 ( 6.104 2.392 0.000) 6.556 2.447 ( -0.543 2.126 0.000) 2.194 2.447 ( 0.543 2.126 0.000) 2.194 2.555 ( -0.584 10.555 0.000) 10.572 2.555 ( 0.584 10.555 0.000) 10.572 2.662 ( -2.276 1.197 0.000) 2.571 2.662 ( 2.276 1.197 0.000) 2.571 2.753 ( -0.670 3.009 0.000) 3.083 2.753 ( 0.670 3.009 0.000) 3.083 2.773 ( -3.010 -1.054 0.000) 3.189 2.773 ( 3.010 -1.054 0.000) 3.189 2.857 ( -1.940 5.250 0.000) 5.597 2.857 ( 1.940 5.250 0.000) 5.597 3.006 ( -2.886 3.334 0.000) 4.410 3.006 ( 2.886 3.334 0.000) 4.410 3.111 ( -0.603 -2.795 0.000) 2.860 3.111 ( 0.603 -2.795 0.000) 2.860 3.154 ( -1.313 -3.757 0.000) 3.979 3.154 ( 1.313 -3.757 0.000) 3.979 3.227 ( -1.685 4.039 0.000) 4.376 3.227 ( 1.685 4.039 0.000) 4.376 3.320 ( -4.285 5.722 0.000) 7.148 3.320 ( 4.285 5.722 0.000) 7.148 3.610 ( -0.155 -2.288 0.000) 2.293 3.610 ( 0.155 -2.288 0.000) 2.293 3.634 ( -0.658 -3.717 0.000) 3.775 3.634 ( 0.658 -3.717 0.000) 3.775 6.149 ( -5.383 -23.410 0.000) 24.021 6.149 ( 5.383 -23.410 0.000) 24.021 6.393 ( -8.851 -21.867 0.000) 23.590 6.393 ( 8.851 -21.867 0.000) 23.590 7.418 ( -2.397 15.575 0.000) 15.758 7.418 ( 2.397 15.575 0.000) 15.758 7.709 ( -9.710 -2.717 0.000) 10.083 7.709 ( 9.710 -2.717 0.000) 10.083 8.599 ( -3.523 2.732 0.000) 4.458 8.599 ( 3.523 2.732 0.000) 4.458 9.184 ( -3.491 -5.233 0.000) 6.291 9.184 ( 3.491 -5.233 0.000) 6.291 ======================= Grid point 28 (17/56) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( 0.000 6.654 0.000) 6.654 1.089 ( 0.000 7.787 0.000) 7.787 1.364 ( 0.000 -4.375 0.000) 4.375 1.405 ( 0.000 -0.541 0.000) 0.541 1.412 ( 0.000 12.059 0.000) 12.059 1.453 ( 0.000 12.593 0.000) 12.593 1.500 ( 0.000 6.646 0.000) 6.646 1.540 ( 0.000 10.083 0.000) 10.083 1.589 ( 0.000 8.002 0.000) 8.002 1.629 ( 0.000 8.835 0.000) 8.835 1.669 ( 0.000 5.017 0.000) 5.017 1.793 ( 0.000 6.869 0.000) 6.869 1.859 ( 0.000 4.282 0.000) 4.282 1.879 ( 0.000 4.107 0.000) 4.107 1.978 ( 0.000 5.395 0.000) 5.395 1.996 ( 0.000 5.948 0.000) 5.948 2.031 ( 0.000 3.373 0.000) 3.373 2.116 ( 0.000 1.334 0.000) 1.334 2.130 ( 0.000 4.456 0.000) 4.456 2.152 ( 0.000 1.777 0.000) 1.777 2.197 ( 0.000 14.155 0.000) 14.155 2.342 ( 0.000 0.132 0.000) 0.132 2.373 ( 0.000 -6.377 0.000) 6.377 2.441 ( 0.000 -2.110 0.000) 2.110 2.561 ( 0.000 -2.615 0.000) 2.615 2.576 ( 0.000 -2.564 0.000) 2.564 2.651 ( 0.000 -5.056 0.000) 5.056 2.690 ( 0.000 -2.911 0.000) 2.911 2.761 ( 0.000 6.738 0.000) 6.738 2.803 ( 0.000 -1.164 0.000) 1.164 2.806 ( 0.000 1.404 0.000) 1.404 2.835 ( 0.000 -3.071 0.000) 3.071 2.924 ( 0.000 -3.794 0.000) 3.794 2.937 ( 0.000 -3.073 0.000) 3.073 3.003 ( 0.000 6.329 0.000) 6.329 3.031 ( 0.000 8.242 0.000) 8.242 3.046 ( 0.000 9.565 0.000) 9.565 3.147 ( 0.000 5.037 0.000) 5.037 3.171 ( 0.000 0.375 0.000) 0.375 3.217 ( 0.000 1.494 0.000) 1.494 3.306 ( 0.000 5.634 0.000) 5.634 3.367 ( 0.000 7.562 0.000) 7.562 3.375 ( 0.000 -1.963 0.000) 1.963 3.459 ( 0.000 0.973 0.000) 0.973 3.476 ( 0.000 -0.558 0.000) 0.558 3.618 ( 0.000 -1.366 0.000) 1.366 3.671 ( 0.000 2.462 0.000) 2.462 3.703 ( 0.000 2.320 0.000) 2.320 5.555 ( 0.000 -22.648 0.000) 22.648 5.653 ( 0.000 -26.559 0.000) 26.559 5.858 ( 0.000 -30.422 0.000) 30.422 5.927 ( 0.000 -31.904 0.000) 31.904 7.522 ( 0.000 13.115 0.000) 13.115 7.528 ( 0.000 16.574 0.000) 16.574 7.785 ( 0.000 2.112 0.000) 2.112 8.158 ( 0.000 -5.789 0.000) 5.789 8.480 ( 0.000 7.037 0.000) 7.037 8.983 ( 0.000 -6.528 0.000) 6.528 9.062 ( 0.000 -0.738 0.000) 0.738 9.134 ( 0.000 -1.672 0.000) 1.672 ======================= Grid point 29 (18/56) ======================= q-point: ( 0.17 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( 1.742 5.766 0.000) 6.023 1.090 ( 0.046 8.365 0.000) 8.365 1.312 ( -4.838 2.165 0.000) 5.300 1.340 ( -4.048 10.042 0.000) 10.827 1.408 ( -4.193 14.267 0.000) 14.870 1.416 ( -4.385 6.095 0.000) 7.508 1.447 ( -0.633 7.337 0.000) 7.364 1.541 ( -2.496 9.462 0.000) 9.786 1.596 ( -0.417 3.344 0.000) 3.370 1.622 ( 1.363 9.298 0.000) 9.397 1.701 ( 3.170 2.240 0.000) 3.881 1.767 ( -2.492 8.801 0.000) 9.147 1.871 ( 1.564 2.248 0.000) 2.738 1.886 ( 1.897 1.453 0.000) 2.390 1.989 ( -1.998 2.678 0.000) 3.341 2.012 ( 1.532 4.526 0.000) 4.779 2.071 ( 5.856 5.561 0.000) 8.076 2.085 ( 0.363 3.148 0.000) 3.169 2.182 ( 4.546 1.732 0.000) 4.864 2.192 ( 0.430 1.343 0.000) 1.410 2.281 ( 6.126 12.971 0.000) 14.345 2.319 ( -4.825 -5.514 0.000) 7.327 2.361 ( 2.506 0.010 0.000) 2.506 2.432 ( -0.423 -2.110 0.000) 2.152 2.580 ( 0.905 -2.104 0.000) 2.291 2.589 ( 2.069 -1.985 0.000) 2.867 2.641 ( -0.678 -4.751 0.000) 4.799 2.693 ( 0.632 -2.172 0.000) 2.262 2.757 ( -2.952 -2.975 0.000) 4.191 2.757 ( -1.235 4.744 0.000) 4.902 2.812 ( 1.146 4.207 0.000) 4.360 2.883 ( 2.603 -1.084 0.000) 2.819 2.938 ( 0.820 -2.410 0.000) 2.546 2.960 ( 2.426 -3.816 0.000) 4.522 2.997 ( -1.104 7.168 0.000) 7.253 3.014 ( 0.813 6.014 0.000) 6.068 3.097 ( 3.229 8.926 0.000) 9.493 3.147 ( -2.246 -0.334 0.000) 2.271 3.155 ( 0.764 5.620 0.000) 5.672 3.198 ( -1.934 2.263 0.000) 2.977 3.309 ( 0.431 5.582 0.000) 5.598 3.335 ( -3.502 -2.565 0.000) 4.341 3.363 ( -0.456 7.259 0.000) 7.274 3.466 ( 0.317 2.020 0.000) 2.045 3.490 ( 1.469 -0.989 0.000) 1.770 3.614 ( -0.317 -0.914 0.000) 0.967 3.662 ( -0.987 2.323 0.000) 2.524 3.692 ( -1.160 2.400 0.000) 2.666 5.596 ( 4.085 -24.058 0.000) 24.403 5.630 ( -1.562 -25.249 0.000) 25.297 5.880 ( -4.507 -30.351 0.000) 30.684 5.897 ( 2.818 -32.146 0.000) 32.269 7.494 ( -1.821 12.327 0.000) 12.461 7.554 ( 2.544 14.319 0.000) 14.543 7.780 ( -0.749 2.279 0.000) 2.399 8.107 ( -5.881 -5.328 0.000) 7.936 8.531 ( 4.838 7.350 0.000) 8.800 8.832 ( -8.717 0.045 0.000) 8.717 9.117 ( -1.567 -1.799 0.000) 2.386 9.151 ( 3.175 -4.475 0.000) 5.487 ======================= Grid point 30 (19/56) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( -0.079 11.178 0.000) 11.178 1.104 ( 1.855 6.816 0.000) 7.064 1.239 ( -1.722 9.636 0.000) 9.789 1.250 ( -4.702 15.397 0.000) 16.099 1.312 ( -4.365 9.893 0.000) 10.814 1.324 ( -5.359 4.154 0.000) 6.780 1.434 ( -0.101 9.970 0.000) 9.971 1.491 ( -2.450 8.619 0.000) 8.961 1.607 ( 0.153 4.619 0.000) 4.622 1.620 ( -0.725 10.555 0.000) 10.580 1.756 ( 1.740 3.607 0.000) 4.004 1.764 ( 2.735 0.014 0.000) 2.736 1.901 ( 1.399 3.277 0.000) 3.563 1.920 ( 0.494 4.612 0.000) 4.639 1.990 ( 2.464 -1.571 0.000) 2.922 2.011 ( -0.094 2.705 0.000) 2.707 2.149 ( 2.146 -2.233 0.000) 3.097 2.163 ( -0.551 3.793 0.000) 3.833 2.175 ( -2.304 -2.134 0.000) 3.141 2.193 ( 2.260 7.299 0.000) 7.641 2.284 ( 2.124 -4.999 0.000) 5.431 2.360 ( 1.235 6.517 0.000) 6.633 2.422 ( 3.013 0.801 0.000) 3.117 2.439 ( 1.096 -0.893 0.000) 1.414 2.597 ( 1.451 -1.930 0.000) 2.415 2.632 ( -0.017 -2.882 0.000) 2.882 2.648 ( 3.727 0.339 0.000) 3.742 2.701 ( -2.737 -2.596 0.000) 3.773 2.710 ( -2.133 0.624 0.000) 2.223 2.735 ( 1.733 -1.156 0.000) 2.083 2.830 ( 0.612 7.749 0.000) 7.773 2.907 ( -0.375 0.398 0.000) 0.547 2.946 ( 0.565 2.312 0.000) 2.380 3.000 ( 1.873 2.076 0.000) 2.796 3.013 ( -1.293 5.594 0.000) 5.742 3.027 ( 3.564 -2.343 0.000) 4.265 3.098 ( -2.782 -1.332 0.000) 3.085 3.148 ( -2.561 2.974 0.000) 3.925 3.158 ( 2.933 8.662 0.000) 9.146 3.174 ( 0.601 6.535 0.000) 6.563 3.269 ( -2.755 -2.679 0.000) 3.843 3.306 ( -1.614 4.278 0.000) 4.573 3.372 ( 2.348 6.343 0.000) 6.764 3.462 ( -0.845 3.305 0.000) 3.411 3.528 ( 2.460 -1.079 0.000) 2.686 3.611 ( 0.185 0.409 0.000) 0.449 3.630 ( -2.388 1.852 0.000) 3.022 3.662 ( -1.867 2.335 0.000) 2.989 5.619 ( 0.789 -24.217 0.000) 24.230 5.693 ( 4.585 -27.256 0.000) 27.639 5.786 ( -3.605 -27.433 0.000) 27.669 5.920 ( -1.173 -33.215 0.000) 33.236 7.503 ( 3.833 9.735 0.000) 10.463 7.612 ( 3.143 9.843 0.000) 10.333 7.752 ( -2.126 2.752 0.000) 3.478 7.926 ( -12.395 -2.459 0.000) 12.637 8.635 ( 5.156 7.685 0.000) 9.254 8.724 ( -2.575 4.598 0.000) 5.270 9.088 ( -0.881 -2.392 0.000) 2.549 9.157 ( -2.027 -4.161 0.000) 4.628 ======================= Grid point 31 (20/56) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( -1.570 15.515 0.000) 15.595 1.102 ( 1.570 15.515 0.000) 15.595 1.234 ( -3.187 4.767 0.000) 5.734 1.234 ( 3.187 4.767 0.000) 5.734 1.249 ( -2.197 9.890 0.000) 10.131 1.249 ( 2.197 9.890 0.000) 10.131 1.450 ( -1.719 9.681 0.000) 9.832 1.450 ( 1.719 9.681 0.000) 9.832 1.608 ( -0.364 9.218 0.000) 9.225 1.608 ( 0.364 9.218 0.000) 9.225 1.788 ( -0.478 -0.884 0.000) 1.005 1.788 ( 0.478 -0.884 0.000) 1.005 1.919 ( -0.416 5.890 0.000) 5.904 1.919 ( 0.416 5.890 0.000) 5.904 2.027 ( -0.556 -0.818 0.000) 0.989 2.027 ( 0.556 -0.818 0.000) 0.989 2.106 ( -0.334 0.192 0.000) 0.385 2.106 ( 0.334 0.192 0.000) 0.385 2.225 ( -1.820 -0.381 0.000) 1.860 2.225 ( 1.820 -0.381 0.000) 1.860 2.336 ( -3.024 2.053 0.000) 3.655 2.336 ( 3.024 2.053 0.000) 3.655 2.452 ( -0.198 -0.303 0.000) 0.362 2.452 ( 0.198 -0.303 0.000) 0.362 2.636 ( -1.313 -1.971 0.000) 2.369 2.636 ( 1.313 -1.971 0.000) 2.369 2.665 ( -0.185 -0.511 0.000) 0.543 2.665 ( 0.185 -0.511 0.000) 0.543 2.723 ( -3.432 0.183 0.000) 3.437 2.723 ( 3.432 0.183 0.000) 3.437 2.870 ( -3.109 3.660 0.000) 4.802 2.870 ( 3.109 3.660 0.000) 4.802 2.974 ( -2.192 4.276 0.000) 4.805 2.974 ( 2.192 4.276 0.000) 4.805 3.044 ( -2.713 1.492 0.000) 3.096 3.044 ( 2.713 1.492 0.000) 3.096 3.094 ( -3.217 0.188 0.000) 3.223 3.094 ( 3.217 0.188 0.000) 3.223 3.185 ( -0.265 7.030 0.000) 7.035 3.185 ( 0.265 7.030 0.000) 7.035 3.262 ( -2.096 0.811 0.000) 2.248 3.262 ( 2.096 0.811 0.000) 2.248 3.429 ( -2.736 4.797 0.000) 5.523 3.429 ( 2.736 4.797 0.000) 5.523 3.578 ( -2.771 0.218 0.000) 2.780 3.578 ( 2.771 0.218 0.000) 2.780 3.628 ( -1.537 1.836 0.000) 2.394 3.628 ( 1.537 1.836 0.000) 2.394 5.663 ( -3.637 -25.087 0.000) 25.350 5.663 ( 3.637 -25.087 0.000) 25.350 5.848 ( -5.740 -30.900 0.000) 31.428 5.848 ( 5.740 -30.900 0.000) 31.428 7.628 ( -5.494 6.789 0.000) 8.733 7.628 ( 5.494 6.789 0.000) 8.733 7.727 ( -2.970 2.366 0.000) 3.797 7.727 ( 2.970 2.366 0.000) 3.797 8.698 ( -1.474 6.961 0.000) 7.115 8.698 ( 1.475 6.961 0.000) 7.115 9.104 ( -2.540 -3.271 0.000) 4.141 9.104 ( 2.540 -3.271 0.000) 4.141 ======================= Grid point 35 (21/56) ======================= q-point: ( 0.00 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( 0.000 6.657 0.000) 6.657 1.187 ( 0.000 3.149 0.000) 3.149 1.291 ( 0.000 -3.186 0.000) 3.186 1.355 ( 0.000 -2.848 0.000) 2.848 1.568 ( 0.000 5.686 0.000) 5.686 1.585 ( 0.000 2.542 0.000) 2.542 1.635 ( 0.000 0.867 0.000) 0.867 1.700 ( 0.000 9.607 0.000) 9.607 1.774 ( 0.000 5.296 0.000) 5.296 1.785 ( 0.000 10.012 0.000) 10.012 1.802 ( 0.000 -3.849 0.000) 3.849 1.804 ( 0.000 6.676 0.000) 6.676 1.961 ( 0.000 3.742 0.000) 3.742 1.966 ( 0.000 6.471 0.000) 6.471 2.046 ( 0.000 1.876 0.000) 1.876 2.083 ( 0.000 2.801 0.000) 2.801 2.161 ( 0.000 9.527 0.000) 9.527 2.179 ( 0.000 1.401 0.000) 1.401 2.209 ( 0.000 3.693 0.000) 3.693 2.247 ( 0.000 5.684 0.000) 5.684 2.302 ( 0.000 2.502 0.000) 2.502 2.340 ( 0.000 -8.810 0.000) 8.810 2.360 ( 0.000 2.987 0.000) 2.987 2.426 ( 0.000 7.719 0.000) 7.719 2.499 ( 0.000 -3.234 0.000) 3.234 2.525 ( 0.000 -1.032 0.000) 1.032 2.565 ( 0.000 -3.525 0.000) 3.525 2.607 ( 0.000 -4.959 0.000) 4.959 2.745 ( 0.000 -4.163 0.000) 4.163 2.752 ( 0.000 -5.055 0.000) 5.055 2.815 ( 0.000 0.343 0.000) 0.343 2.854 ( 0.000 -0.676 0.000) 0.676 2.894 ( 0.000 3.136 0.000) 3.136 2.905 ( 0.000 -0.213 0.000) 0.213 3.092 ( 0.000 2.930 0.000) 2.930 3.155 ( 0.000 4.851 0.000) 4.851 3.170 ( 0.000 -0.726 0.000) 0.726 3.214 ( 0.000 6.948 0.000) 6.948 3.240 ( 0.000 4.258 0.000) 4.258 3.318 ( 0.000 5.805 0.000) 5.805 3.334 ( 0.000 -2.197 0.000) 2.197 3.370 ( 0.000 2.246 0.000) 2.246 3.436 ( 0.000 -2.932 0.000) 2.932 3.477 ( 0.000 3.441 0.000) 3.441 3.494 ( 0.000 2.038 0.000) 2.038 3.581 ( 0.000 -2.682 0.000) 2.682 3.717 ( 0.000 1.896 0.000) 1.896 3.733 ( 0.000 0.830 0.000) 0.830 5.186 ( 0.000 -13.551 0.000) 13.551 5.219 ( 0.000 -16.314 0.000) 16.314 5.335 ( 0.000 -21.669 0.000) 21.669 5.376 ( 0.000 -23.133 0.000) 23.133 7.694 ( 0.000 5.305 0.000) 5.305 7.790 ( 0.000 -0.932 0.000) 0.932 7.797 ( 0.000 10.975 0.000) 10.975 8.059 ( 0.000 -4.676 0.000) 4.676 8.673 ( 0.000 11.818 0.000) 11.818 8.921 ( 0.000 -0.189 0.000) 0.189 9.023 ( 0.000 -3.083 0.000) 3.083 9.061 ( 0.000 -6.083 0.000) 6.083 ======================= Grid point 36 (22/56) ======================= q-point: ( 0.17 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( 0.539 6.185 0.000) 6.208 1.208 ( 2.211 4.267 0.000) 4.806 1.306 ( 1.546 -1.477 0.000) 2.138 1.381 ( 2.335 -2.491 0.000) 3.414 1.535 ( -3.735 5.229 0.000) 6.425 1.572 ( 0.403 6.412 0.000) 6.425 1.672 ( 1.329 1.053 0.000) 1.696 1.680 ( -2.080 10.066 0.000) 10.279 1.741 ( -4.808 8.738 0.000) 9.973 1.746 ( -0.576 4.278 0.000) 4.316 1.802 ( 0.568 7.355 0.000) 7.377 1.842 ( 2.716 -3.674 0.000) 4.569 1.925 ( -3.007 6.928 0.000) 7.552 1.942 ( -1.521 4.939 0.000) 5.168 2.051 ( 0.022 -0.043 0.000) 0.048 2.088 ( -3.582 7.622 0.000) 8.421 2.126 ( 2.807 1.770 0.000) 3.319 2.170 ( -3.454 5.035 0.000) 6.105 2.188 ( -1.224 -3.704 0.000) 3.901 2.236 ( -0.822 2.243 0.000) 2.388 2.311 ( -0.088 2.866 0.000) 2.868 2.355 ( 1.684 -5.010 0.000) 5.286 2.373 ( 1.181 1.821 0.000) 2.170 2.483 ( 3.016 6.681 0.000) 7.330 2.516 ( 1.701 -3.207 0.000) 3.630 2.542 ( 2.092 -2.104 0.000) 2.967 2.553 ( 0.413 -4.036 0.000) 4.057 2.631 ( 1.798 -3.672 0.000) 4.088 2.700 ( -0.479 -1.432 0.000) 1.510 2.797 ( -2.559 0.119 0.000) 2.562 2.832 ( 3.711 -3.483 0.000) 5.090 2.848 ( 2.248 -2.099 0.000) 3.075 2.920 ( 2.604 1.573 0.000) 3.042 2.948 ( 1.975 3.111 0.000) 3.685 3.085 ( -0.625 1.877 0.000) 1.978 3.122 ( -1.848 4.833 0.000) 5.174 3.140 ( -2.739 -0.749 0.000) 2.839 3.242 ( 0.663 2.568 0.000) 2.652 3.244 ( -0.048 3.745 0.000) 3.745 3.295 ( -1.547 1.665 0.000) 2.273 3.306 ( -1.376 4.540 0.000) 4.744 3.386 ( 1.593 4.113 0.000) 4.411 3.468 ( 2.074 -1.844 0.000) 2.775 3.469 ( -0.666 3.459 0.000) 3.523 3.505 ( 1.169 2.096 0.000) 2.400 3.591 ( 1.210 -1.892 0.000) 2.246 3.709 ( -0.745 2.137 0.000) 2.263 3.728 ( -0.685 1.261 0.000) 1.435 5.199 ( 1.411 -14.843 0.000) 14.910 5.213 ( -0.374 -15.865 0.000) 15.869 5.345 ( 0.672 -22.750 0.000) 22.760 5.352 ( -2.318 -22.235 0.000) 22.355 7.665 ( -2.114 5.880 0.000) 6.249 7.781 ( -1.456 9.087 0.000) 9.203 7.786 ( -0.701 -1.188 0.000) 1.380 8.013 ( -4.945 -4.552 0.000) 6.721 8.712 ( 3.801 10.581 0.000) 11.243 8.869 ( -3.050 3.744 0.000) 4.829 9.052 ( -0.931 -5.282 0.000) 5.364 9.064 ( 2.130 -4.796 0.000) 5.248 ======================= Grid point 37 (23/56) ======================= q-point: ( 0.33 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.218 ( 3.345 5.940 0.000) 6.817 1.272 ( 4.535 6.698 0.000) 8.089 1.344 ( 2.051 1.797 0.000) 2.727 1.420 ( 1.044 -0.118 0.000) 1.051 1.454 ( -4.526 9.082 0.000) 10.147 1.563 ( -4.909 11.795 0.000) 12.775 1.588 ( -3.394 9.029 0.000) 9.646 1.640 ( -3.038 5.721 0.000) 6.477 1.705 ( 1.642 7.083 0.000) 7.271 1.778 ( 1.610 1.259 0.000) 2.044 1.818 ( 1.177 4.991 0.000) 5.128 1.865 ( -1.552 3.796 0.000) 4.101 1.916 ( 3.261 0.585 0.000) 3.313 1.927 ( 1.002 2.182 0.000) 2.401 2.032 ( -2.091 3.755 0.000) 4.298 2.032 ( -1.719 -0.915 0.000) 1.947 2.120 ( -4.111 -2.520 0.000) 4.822 2.126 ( -1.767 0.097 0.000) 1.770 2.177 ( 0.075 -3.414 0.000) 3.414 2.190 ( -3.274 -1.454 0.000) 3.582 2.328 ( 3.251 1.589 0.000) 3.618 2.389 ( 1.481 -3.536 0.000) 3.833 2.390 ( 0.525 0.689 0.000) 0.866 2.479 ( -2.104 0.522 0.000) 2.167 2.554 ( 2.322 -1.646 0.000) 2.847 2.599 ( 2.035 0.052 0.000) 2.036 2.608 ( 3.840 -3.295 0.000) 5.060 2.664 ( 1.214 -3.528 0.000) 3.731 2.713 ( 1.426 4.344 0.000) 4.573 2.751 ( -1.479 3.099 0.000) 3.434 2.879 ( 1.471 -1.604 0.000) 2.177 2.936 ( 6.067 -3.083 0.000) 6.806 2.950 ( -1.705 3.021 0.000) 3.468 2.963 ( 1.890 1.283 0.000) 2.284 3.059 ( -2.642 0.158 0.000) 2.647 3.091 ( -1.881 -0.323 0.000) 1.908 3.119 ( 1.585 4.562 0.000) 4.830 3.210 ( -1.546 -2.673 0.000) 3.087 3.227 ( -1.846 3.262 0.000) 3.748 3.261 ( -3.166 1.723 0.000) 3.605 3.324 ( 2.718 7.693 0.000) 8.159 3.403 ( -0.648 5.771 0.000) 5.807 3.468 ( 0.937 3.184 0.000) 3.319 3.493 ( 0.481 -0.309 0.000) 0.572 3.546 ( 3.341 2.567 0.000) 4.213 3.627 ( 2.368 0.471 0.000) 2.415 3.684 ( -2.281 3.014 0.000) 3.780 3.706 ( -1.471 1.924 0.000) 2.422 5.214 ( 0.553 -15.881 0.000) 15.890 5.237 ( 2.259 -17.804 0.000) 17.946 5.301 ( -2.507 -20.391 0.000) 20.545 5.345 ( -0.964 -23.708 0.000) 23.728 7.649 ( 1.148 5.513 0.000) 5.631 7.753 ( -1.263 5.147 0.000) 5.299 7.766 ( -1.135 -0.862 0.000) 1.425 7.880 ( -8.266 -2.365 0.000) 8.598 8.794 ( 4.083 8.201 0.000) 9.161 8.840 ( -0.152 6.818 0.000) 6.820 9.033 ( -0.664 -3.688 0.000) 3.747 9.075 ( -0.988 -4.669 0.000) 4.772 ======================= Grid point 38 (24/56) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( -4.452 4.474 0.000) 6.312 1.302 ( 4.452 4.474 0.000) 6.312 1.394 ( -4.836 6.426 0.000) 8.042 1.394 ( 4.836 6.426 0.000) 8.042 1.432 ( -3.643 12.433 0.000) 12.956 1.432 ( 3.643 12.433 0.000) 12.956 1.593 ( -1.657 5.459 0.000) 5.705 1.593 ( 1.657 5.459 0.000) 5.705 1.761 ( -3.055 4.695 0.000) 5.602 1.761 ( 3.055 4.695 0.000) 5.602 1.836 ( -1.224 5.924 0.000) 6.050 1.836 ( 1.224 5.924 0.000) 6.050 1.973 ( -0.199 -1.128 0.000) 1.145 1.973 ( 0.199 -1.128 0.000) 1.145 2.012 ( -0.003 0.834 0.000) 0.834 2.012 ( 0.003 0.834 0.000) 0.834 2.062 ( -1.623 -3.902 0.000) 4.226 2.062 ( 1.623 -3.902 0.000) 4.226 2.169 ( -0.413 -3.765 0.000) 3.787 2.169 ( 0.413 -3.765 0.000) 3.787 2.390 ( -1.154 0.949 0.000) 1.494 2.390 ( 1.154 0.949 0.000) 1.494 2.424 ( -3.166 -2.015 0.000) 3.753 2.424 ( 3.166 -2.015 0.000) 3.753 2.598 ( -1.828 -1.187 0.000) 2.180 2.598 ( 1.828 -1.187 0.000) 2.180 2.658 ( -1.455 -2.315 0.000) 2.734 2.658 ( 1.455 -2.315 0.000) 2.734 2.740 ( -0.801 5.253 0.000) 5.314 2.740 ( 0.801 5.253 0.000) 5.314 2.907 ( -2.039 1.232 0.000) 2.383 2.907 ( 2.039 1.232 0.000) 2.383 3.003 ( -2.638 -0.301 0.000) 2.655 3.003 ( 2.638 -0.301 0.000) 2.655 3.042 ( -4.148 -1.837 0.000) 4.537 3.042 ( 4.148 -1.837 0.000) 4.537 3.169 ( -3.523 3.946 0.000) 5.290 3.169 ( 3.523 3.946 0.000) 5.290 3.213 ( -1.547 -0.364 0.000) 1.590 3.213 ( 1.547 -0.364 0.000) 1.590 3.372 ( -2.218 6.894 0.000) 7.242 3.372 ( 2.218 6.894 0.000) 7.242 3.489 ( -0.845 1.106 0.000) 1.391 3.489 ( 0.845 1.106 0.000) 1.392 3.621 ( -4.035 3.574 0.000) 5.390 3.621 ( 4.035 3.574 0.000) 5.390 3.672 ( -2.187 2.028 0.000) 2.982 3.672 ( 2.187 2.028 0.000) 2.982 5.237 ( -1.737 -17.172 0.000) 17.260 5.237 ( 1.737 -17.172 0.000) 17.260 5.308 ( -2.524 -22.242 0.000) 22.384 5.308 ( 2.524 -22.242 0.000) 22.384 7.716 ( -4.743 2.890 0.000) 5.554 7.716 ( 4.743 2.890 0.000) 5.554 7.758 ( -1.506 0.591 0.000) 1.618 7.758 ( 1.506 0.591 0.000) 1.618 8.841 ( -0.614 7.125 0.000) 7.152 8.841 ( 0.614 7.125 0.000) 7.152 9.042 ( -1.697 -3.427 0.000) 3.824 9.042 ( 1.697 -3.427 0.000) 3.824 ======================= Grid point 42 (25/56) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( 0.000 -2.436 0.000) 2.436 1.237 ( 0.000 2.436 0.000) 2.436 1.289 ( 0.000 -4.242 0.000) 4.242 1.289 ( 0.000 4.242 0.000) 4.242 1.622 ( 0.000 -1.476 0.000) 1.476 1.622 ( 0.000 1.476 0.000) 1.476 1.677 ( 0.000 -5.886 0.000) 5.886 1.677 ( 0.000 5.886 0.000) 5.886 1.844 ( 0.000 -2.499 0.000) 2.499 1.844 ( 0.000 2.499 0.000) 2.499 1.852 ( 0.000 -2.170 0.000) 2.170 1.852 ( 0.000 2.170 0.000) 2.170 2.050 ( 0.000 -1.804 0.000) 1.804 2.050 ( 0.000 1.804 0.000) 1.804 2.111 ( 0.000 -7.004 0.000) 7.004 2.111 ( 0.000 7.005 0.000) 7.005 2.150 ( 0.000 -2.119 0.000) 2.119 2.150 ( 0.000 2.119 0.000) 2.119 2.271 ( 0.000 -1.928 0.000) 1.928 2.271 ( 0.000 1.928 0.000) 1.928 2.326 ( 0.000 -5.610 0.000) 5.610 2.326 ( 0.000 5.610 0.000) 5.610 2.476 ( 0.000 -5.404 0.000) 5.404 2.476 ( 0.000 5.404 0.000) 5.404 2.504 ( 0.000 -3.182 0.000) 3.182 2.504 ( 0.000 3.182 0.000) 3.182 2.521 ( 0.000 -2.888 0.000) 2.888 2.521 ( 0.000 2.888 0.000) 2.888 2.684 ( 0.000 -0.183 0.000) 0.183 2.684 ( 0.000 0.183 0.000) 0.183 2.833 ( 0.000 -1.000 0.000) 1.000 2.833 ( 0.000 1.000 0.000) 1.000 2.920 ( 0.000 -0.893 0.000) 0.893 2.920 ( 0.000 0.893 0.000) 0.893 3.140 ( 0.000 -2.178 0.000) 2.178 3.140 ( 0.000 2.178 0.000) 2.178 3.237 ( 0.000 -3.594 0.000) 3.594 3.237 ( 0.000 3.594 0.000) 3.594 3.312 ( 0.000 -3.084 0.000) 3.084 3.312 ( 0.000 3.084 0.000) 3.084 3.361 ( 0.000 -4.416 0.000) 4.416 3.361 ( 0.000 4.416 0.000) 4.416 3.474 ( 0.000 -4.581 0.000) 4.581 3.474 ( 0.000 4.581 0.000) 4.581 3.530 ( 0.000 -1.657 0.000) 1.657 3.530 ( 0.000 1.657 0.000) 1.657 3.738 ( 0.000 -0.322 0.000) 0.322 3.738 ( 0.000 0.322 0.000) 0.322 5.083 ( 0.000 -3.155 0.000) 3.155 5.083 ( 0.000 3.155 0.000) 3.155 5.093 ( 0.000 -4.950 0.000) 4.950 5.093 ( 0.000 4.950 0.000) 4.950 7.760 ( 0.000 -2.191 0.000) 2.191 7.760 ( 0.000 2.191 0.000) 2.191 7.959 ( 0.000 -6.190 0.000) 6.190 7.959 ( 0.000 6.190 0.000) 6.190 8.898 ( 0.000 -10.542 0.000) 10.542 8.898 ( 0.000 10.542 0.000) 10.542 8.957 ( 0.000 -3.247 0.000) 3.247 8.957 ( 0.000 3.247 0.000) 3.247 ======================= Grid point 44 (26/56) ======================= q-point: ( 0.17 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( 3.218 -2.296 0.000) 3.953 1.269 ( 3.218 2.296 0.000) 3.953 1.298 ( 1.145 -5.443 0.000) 5.562 1.298 ( 1.145 5.443 0.000) 5.562 1.624 ( 0.194 -4.089 0.000) 4.094 1.624 ( 0.194 4.089 0.000) 4.094 1.701 ( 1.823 -6.216 0.000) 6.477 1.701 ( 1.823 6.216 0.000) 6.477 1.827 ( -1.416 -1.153 0.000) 1.826 1.827 ( -1.416 1.153 0.000) 1.826 1.832 ( -1.865 -3.235 0.000) 3.734 1.832 ( -1.865 3.235 0.000) 3.734 2.024 ( -2.102 -2.987 0.000) 3.653 2.024 ( -2.102 2.987 0.000) 3.653 2.094 ( -0.988 -7.416 0.000) 7.482 2.094 ( -0.988 7.416 0.000) 7.482 2.170 ( -0.651 -4.587 0.000) 4.633 2.170 ( -0.651 4.587 0.000) 4.633 2.243 ( -3.758 -1.801 0.000) 4.168 2.243 ( -3.758 1.801 0.000) 4.168 2.292 ( -1.421 -7.127 0.000) 7.268 2.292 ( -1.421 7.127 0.000) 7.268 2.451 ( -1.005 -5.632 0.000) 5.720 2.451 ( -1.005 5.632 0.000) 5.720 2.505 ( 1.335 -1.852 0.000) 2.283 2.505 ( 1.335 1.852 0.000) 2.283 2.571 ( 3.384 -2.811 0.000) 4.399 2.571 ( 3.384 2.811 0.000) 4.399 2.748 ( 4.854 -5.009 0.000) 6.975 2.748 ( 4.854 5.009 0.000) 6.975 2.805 ( -0.542 -1.451 0.000) 1.549 2.805 ( -0.542 1.451 0.000) 1.549 2.969 ( 2.859 -1.631 0.000) 3.291 2.969 ( 2.859 1.631 0.000) 3.291 3.116 ( -2.149 -1.535 0.000) 2.641 3.116 ( -2.149 1.535 0.000) 2.641 3.197 ( -2.870 -3.410 0.000) 4.457 3.197 ( -2.870 3.410 0.000) 4.457 3.305 ( -1.165 -2.442 0.000) 2.706 3.305 ( -1.165 2.442 0.000) 2.706 3.398 ( 2.860 -5.162 0.000) 5.901 3.398 ( 2.860 5.162 0.000) 5.901 3.484 ( 0.519 -2.949 0.000) 2.994 3.484 ( 0.519 2.949 0.000) 2.994 3.543 ( 1.922 -2.123 0.000) 2.864 3.543 ( 1.922 2.123 0.000) 2.864 3.736 ( -0.269 -0.545 0.000) 0.608 3.736 ( -0.269 0.545 0.000) 0.608 5.081 ( -0.201 -3.354 0.000) 3.360 5.081 ( -0.201 3.354 0.000) 3.360 5.085 ( -0.723 -4.079 0.000) 4.142 5.085 ( -0.723 4.079 0.000) 4.142 7.746 ( -1.246 -2.883 0.000) 3.141 7.746 ( -1.246 2.883 0.000) 3.141 7.918 ( -3.946 -5.547 0.000) 6.807 7.918 ( -3.946 5.547 0.000) 6.807 8.910 ( 1.194 -9.163 0.000) 9.240 8.910 ( 1.194 9.163 0.000) 9.240 8.963 ( 0.513 -5.435 0.000) 5.459 8.963 ( 0.513 5.435 0.000) 5.460 ======================= Grid point 46 (27/56) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( 2.951 -6.099 0.000) 6.775 1.338 ( 2.951 6.099 0.000) 6.775 1.346 ( 4.138 -1.602 0.000) 4.437 1.346 ( 4.138 1.602 0.000) 4.437 1.628 ( 0.144 -7.452 0.000) 7.453 1.628 ( 0.144 7.452 0.000) 7.453 1.702 ( -2.368 -3.198 0.000) 3.979 1.702 ( -2.368 3.198 0.000) 3.979 1.802 ( -0.469 -2.864 0.000) 2.902 1.802 ( -0.469 2.864 0.000) 2.902 1.820 ( 1.018 -4.122 0.000) 4.246 1.820 ( 1.018 4.122 0.000) 4.246 1.992 ( -0.943 -2.908 0.000) 3.057 1.992 ( -0.943 2.908 0.000) 3.057 2.073 ( -2.179 -6.575 0.000) 6.927 2.073 ( -2.179 6.575 0.000) 6.927 2.094 ( -4.299 -3.111 0.000) 5.307 2.094 ( -4.299 3.111 0.000) 5.307 2.140 ( -5.685 -2.122 0.000) 6.068 2.140 ( -5.685 2.122 0.000) 6.068 2.328 ( 3.614 -2.212 0.000) 4.237 2.328 ( 3.614 2.212 0.000) 4.237 2.434 ( -1.299 -3.567 0.000) 3.796 2.434 ( -1.299 3.567 0.000) 3.796 2.553 ( 3.132 -1.647 0.000) 3.538 2.553 ( 3.132 1.647 0.000) 3.538 2.613 ( 0.751 -1.402 0.000) 1.591 2.613 ( 0.751 1.402 0.000) 1.591 2.828 ( 3.419 -4.878 0.000) 5.957 2.828 ( 3.419 4.878 0.000) 5.957 2.849 ( 4.481 -5.577 0.000) 7.154 2.849 ( 4.481 5.577 0.000) 7.154 2.981 ( -1.548 -0.459 0.000) 1.614 2.981 ( -1.548 0.459 0.000) 1.614 3.068 ( -3.038 -1.363 0.000) 3.329 3.068 ( -3.038 1.363 0.000) 3.329 3.173 ( 0.882 -1.587 0.000) 1.816 3.173 ( 0.882 1.587 0.000) 1.816 3.265 ( -2.798 -0.892 0.000) 2.937 3.265 ( -2.798 0.892 0.000) 2.937 3.445 ( 1.896 -4.568 0.000) 4.946 3.445 ( 1.896 4.568 0.000) 4.946 3.482 ( -0.516 -1.769 0.000) 1.843 3.482 ( -0.516 1.769 0.000) 1.843 3.607 ( 4.168 -2.693 0.000) 4.962 3.607 ( 4.168 2.693 0.000) 4.962 3.723 ( -1.340 -0.582 0.000) 1.461 3.723 ( -1.340 0.582 0.000) 1.461 5.071 ( -0.551 -1.831 0.000) 1.912 5.071 ( -0.551 1.831 0.000) 1.912 5.075 ( -0.430 -3.059 0.000) 3.089 5.075 ( -0.430 3.059 0.000) 3.089 7.728 ( -0.123 -2.903 0.000) 2.905 7.728 ( -0.123 2.903 0.000) 2.905 7.829 ( -4.874 -3.059 0.000) 5.754 7.829 ( -4.874 3.059 0.000) 5.755 8.937 ( 1.488 -6.266 0.000) 6.440 8.937 ( 1.488 6.266 0.000) 6.440 8.969 ( 0.020 -6.220 0.000) 6.220 8.969 ( 0.020 6.220 0.000) 6.220 ======================= Grid point 48 (28/56) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( -0.806 -3.692 0.000) 3.779 1.385 ( 0.806 -3.692 0.000) 3.779 1.385 ( -0.806 3.692 0.000) 3.779 1.385 ( 0.806 3.692 0.000) 3.779 1.645 ( -2.367 -4.111 0.000) 4.744 1.645 ( 2.367 -4.111 0.000) 4.744 1.645 ( -2.367 4.111 0.000) 4.744 1.645 ( 2.367 4.112 0.000) 4.744 1.821 ( -1.485 -3.264 0.000) 3.586 1.821 ( 1.486 -3.264 0.000) 3.586 1.821 ( -1.485 3.264 0.000) 3.586 1.821 ( 1.485 3.264 0.000) 3.586 2.002 ( -2.560 -1.612 0.000) 3.025 2.002 ( 2.560 -1.612 0.000) 3.025 2.002 ( -2.560 1.612 0.000) 3.025 2.002 ( 2.560 1.612 0.000) 3.025 2.075 ( -0.865 -6.606 0.000) 6.662 2.075 ( 0.865 -6.606 0.000) 6.662 2.075 ( -0.865 6.606 0.000) 6.662 2.075 ( 0.865 6.606 0.000) 6.662 2.393 ( -2.955 -1.229 0.000) 3.201 2.393 ( -2.955 1.229 0.000) 3.201 2.393 ( 2.955 -1.229 0.000) 3.201 2.393 ( 2.955 1.229 0.000) 3.201 2.603 ( -1.740 -1.903 0.000) 2.579 2.603 ( 1.740 -1.903 0.000) 2.579 2.603 ( -1.740 1.903 0.000) 2.579 2.603 ( 1.740 1.903 0.000) 2.579 2.883 ( -2.152 -5.982 0.000) 6.357 2.883 ( 2.152 -5.982 0.000) 6.357 2.883 ( -2.152 5.982 0.000) 6.357 2.883 ( 2.152 5.982 0.000) 6.357 2.994 ( -4.152 -0.684 0.000) 4.208 2.994 ( -4.152 0.684 0.000) 4.208 2.994 ( 4.152 -0.684 0.000) 4.208 2.994 ( 4.152 0.684 0.000) 4.208 3.212 ( -2.606 -0.614 0.000) 2.677 3.212 ( -2.606 0.614 0.000) 2.677 3.212 ( 2.606 -0.614 0.000) 2.677 3.212 ( 2.606 0.614 0.000) 2.677 3.470 ( -0.823 -3.029 0.000) 3.139 3.470 ( 0.823 -3.030 0.000) 3.139 3.470 ( -0.823 3.030 0.000) 3.139 3.470 ( 0.823 3.030 0.000) 3.139 3.680 ( -3.196 -1.613 0.000) 3.580 3.680 ( 3.196 -1.613 0.000) 3.580 3.680 ( -3.196 1.613 0.000) 3.580 3.680 ( 3.196 1.613 0.000) 3.581 5.068 ( -0.169 -1.390 0.000) 1.401 5.068 ( 0.169 -1.390 0.000) 1.401 5.068 ( -0.169 1.391 0.000) 1.401 5.068 ( 0.169 1.391 0.000) 1.401 7.753 ( -2.783 -1.054 0.000) 2.976 7.753 ( -2.783 1.054 0.000) 2.976 7.753 ( 2.783 -1.054 0.000) 2.976 7.753 ( 2.783 1.054 0.000) 2.976 8.961 ( -0.917 -5.153 0.000) 5.234 8.961 ( 0.917 -5.153 0.000) 5.234 8.961 ( -0.917 5.153 0.000) 5.234 8.961 ( 0.917 5.153 0.000) 5.234 ======================= Grid point 91 (29/56) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.287 ( 0.000 0.000 12.850) 12.850 0.319 ( 0.000 0.000 14.792) 14.792 0.503 ( 0.000 0.000 6.814) 6.814 0.548 ( 0.000 0.000 8.518) 8.518 0.617 ( 0.000 0.000 -13.062) 13.062 0.811 ( 0.000 0.000 9.414) 9.414 0.980 ( 0.000 0.000 -17.064) 17.064 1.035 ( 0.000 0.000 -10.452) 10.452 1.174 ( 0.000 0.000 8.744) 8.744 1.332 ( 0.000 0.000 -5.727) 5.727 1.362 ( 0.000 0.000 1.554) 1.554 1.375 ( 0.000 0.000 0.110) 0.110 1.655 ( 0.000 0.000 7.812) 7.812 1.734 ( 0.000 0.000 1.976) 1.976 1.777 ( 0.000 0.000 -1.768) 1.768 1.832 ( 0.000 0.000 1.608) 1.608 1.839 ( 0.000 0.000 -3.974) 3.974 1.907 ( 0.000 0.000 -9.463) 9.463 2.037 ( 0.000 0.000 1.154) 1.154 2.062 ( 0.000 0.000 -0.965) 0.965 2.179 ( 0.000 0.000 0.043) 0.043 2.180 ( 0.000 0.000 -0.035) 0.035 2.297 ( 0.000 0.000 0.186) 0.186 2.301 ( 0.000 0.000 -0.173) 0.173 2.333 ( 0.000 0.000 4.434) 4.434 2.374 ( 0.000 0.000 10.016) 10.016 2.394 ( 0.000 0.000 -1.844) 1.844 2.588 ( 0.000 0.000 -8.323) 8.323 2.590 ( 0.000 0.000 6.050) 6.050 2.687 ( 0.000 0.000 -2.645) 2.645 2.711 ( 0.000 0.000 0.261) 0.261 2.717 ( 0.000 0.000 -0.260) 0.260 2.883 ( 0.000 0.000 0.414) 0.414 2.906 ( 0.000 0.000 -1.878) 1.878 2.948 ( 0.000 0.000 3.280) 3.280 3.003 ( 0.000 0.000 0.192) 0.192 3.007 ( 0.000 0.000 -0.189) 0.189 3.016 ( 0.000 0.000 -1.980) 1.980 3.135 ( 0.000 0.000 -0.371) 0.371 3.137 ( 0.000 0.000 -0.218) 0.218 3.220 ( 0.000 0.000 1.825) 1.825 3.222 ( 0.000 0.000 1.750) 1.750 3.349 ( 0.000 0.000 0.007) 0.007 3.409 ( 0.000 0.000 -5.714) 5.714 3.654 ( 0.000 0.000 3.524) 3.524 3.699 ( 0.000 0.000 -0.979) 0.979 3.918 ( 0.000 0.000 1.457) 1.457 3.952 ( 0.000 0.000 -1.495) 1.495 6.166 ( 0.000 0.000 0.113) 0.113 6.169 ( 0.000 0.000 -0.141) 0.141 6.209 ( 0.000 0.000 0.230) 0.230 6.214 ( 0.000 0.000 -0.201) 0.201 6.871 ( 0.000 0.000 6.051) 6.051 7.027 ( 0.000 0.000 -7.371) 7.371 7.624 ( 0.000 0.000 2.023) 2.023 7.672 ( 0.000 0.000 -2.020) 2.020 8.947 ( 0.000 0.000 9.501) 9.501 9.156 ( 0.000 0.000 -8.543) 8.543 10.029 ( 0.000 0.000 1.434) 1.434 10.058 ( 0.000 0.000 -1.089) 1.089 ======================= Grid point 92 (30/56) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.346 ( 7.099 0.000 9.868) 12.156 0.484 ( 14.224 0.000 9.441) 17.072 0.555 ( 4.176 0.000 -7.293) 8.404 0.685 ( 12.272 0.000 15.733) 19.953 0.710 ( 8.964 0.000 -10.946) 14.148 0.801 ( -0.963 0.000 8.661) 8.714 0.979 ( -0.379 0.000 -9.155) 9.162 1.024 ( -0.532 0.000 -9.732) 9.747 1.211 ( 3.593 0.000 8.087) 8.850 1.359 ( 2.500 0.000 -5.493) 6.035 1.411 ( 4.490 0.000 0.809) 4.563 1.470 ( 5.328 0.000 -4.408) 6.915 1.614 ( -0.499 0.000 3.972) 4.003 1.657 ( -7.646 0.000 2.492) 8.042 1.699 ( -9.574 0.000 -1.895) 9.760 1.713 ( -6.404 0.000 -2.504) 6.877 1.809 ( -4.232 0.000 0.036) 4.232 1.870 ( -3.564 0.000 -7.180) 8.016 1.926 ( -8.264 0.000 1.890) 8.477 1.962 ( -7.166 0.000 -1.350) 7.292 2.236 ( 2.368 0.000 0.154) 2.373 2.240 ( 2.547 0.000 -0.146) 2.552 2.305 ( -6.587 0.000 8.263) 10.567 2.327 ( 3.352 0.000 0.037) 3.353 2.328 ( 3.139 0.000 -0.031) 3.139 2.351 ( 0.566 0.000 3.982) 4.022 2.368 ( -1.363 0.000 0.099) 1.366 2.488 ( -5.885 0.000 -3.404) 6.798 2.628 ( 0.839 0.000 2.720) 2.846 2.686 ( 0.897 0.000 -2.043) 2.231 2.740 ( 2.835 0.000 0.250) 2.846 2.746 ( 2.801 0.000 -0.248) 2.812 2.863 ( -3.085 0.000 1.718) 3.531 2.914 ( 0.703 0.000 -2.227) 2.336 2.955 ( 1.208 0.000 1.767) 2.140 2.989 ( -1.469 0.000 0.185) 1.481 2.993 ( -1.484 0.000 -0.182) 1.495 2.994 ( -0.920 0.000 -0.809) 1.225 3.100 ( -1.212 0.000 2.712) 2.970 3.152 ( 1.481 0.000 -2.296) 2.733 3.231 ( 2.349 0.000 1.996) 3.083 3.272 ( 1.808 0.000 -0.694) 1.937 3.378 ( 3.009 0.000 2.815) 4.121 3.464 ( 1.372 0.000 -4.002) 4.230 3.693 ( 3.520 0.000 4.333) 5.583 3.768 ( 4.388 0.000 -3.098) 5.372 3.895 ( -0.525 0.000 2.612) 2.664 3.977 ( 1.636 0.000 -3.574) 3.931 6.169 ( 0.319 0.000 0.090) 0.331 6.171 ( 0.261 0.000 -0.115) 0.285 6.206 ( -0.275 0.000 0.207) 0.344 6.210 ( -0.326 0.000 -0.182) 0.373 7.007 ( -1.187 0.000 1.534) 1.940 7.186 ( 13.683 0.000 -20.116) 24.329 7.688 ( 9.014 0.000 0.952) 9.064 7.801 ( 11.168 0.000 -7.306) 13.346 8.950 ( 0.567 0.000 11.106) 11.120 9.179 ( 2.512 0.000 -8.880) 9.228 9.666 ( -25.200 0.000 23.023) 34.134 9.914 ( -13.155 0.000 -5.118) 14.116 ======================= Grid point 93 (31/56) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( 8.868 0.000 8.159) 12.050 0.668 ( 6.494 0.000 -0.419) 6.507 0.766 ( -1.776 0.000 3.445) 3.876 0.781 ( 15.988 0.000 5.146) 16.796 0.898 ( 7.270 0.000 5.073) 8.864 0.918 ( 11.794 0.000 -7.161) 13.798 0.970 ( -2.465 0.000 -4.573) 5.195 1.027 ( 3.181 0.000 -6.732) 7.446 1.284 ( 2.244 0.000 5.276) 5.734 1.377 ( -4.380 0.000 -3.380) 5.532 1.430 ( -5.558 0.000 -0.697) 5.602 1.466 ( -1.176 0.000 -3.784) 3.963 1.504 ( -4.485 0.000 2.709) 5.239 1.571 ( -6.302 0.000 -3.222) 7.078 1.580 ( -0.994 0.000 4.081) 4.200 1.669 ( -2.146 0.000 -4.459) 4.949 1.774 ( -6.894 0.000 2.681) 7.397 1.784 ( 5.107 0.000 1.350) 5.283 1.826 ( -6.959 0.000 -1.874) 7.207 1.855 ( 6.250 0.000 -4.097) 7.473 2.150 ( -9.164 0.000 9.073) 12.896 2.257 ( 0.413 0.000 0.151) 0.440 2.260 ( 0.277 0.000 -0.117) 0.300 2.315 ( -6.616 0.000 -5.335) 8.499 2.350 ( -3.038 0.000 0.993) 3.196 2.374 ( -1.871 0.000 -0.974) 2.110 2.395 ( 2.936 0.000 0.019) 2.936 2.395 ( 2.925 0.000 -0.018) 2.925 2.648 ( 1.291 0.000 3.427) 3.662 2.704 ( -0.025 0.000 -1.850) 1.850 2.807 ( -1.271 0.000 5.197) 5.350 2.808 ( 4.034 0.000 0.211) 4.039 2.813 ( 3.981 0.000 -0.209) 3.987 2.895 ( -2.807 0.000 -1.719) 3.292 2.948 ( -2.806 0.000 0.173) 2.812 2.952 ( -2.816 0.000 -0.171) 2.821 2.978 ( 0.685 0.000 1.287) 1.458 2.999 ( 3.343 0.000 -1.213) 3.557 3.089 ( -1.186 0.000 3.117) 3.335 3.177 ( -1.659 0.000 -3.827) 4.171 3.290 ( 4.358 0.000 0.789) 4.429 3.316 ( 3.882 0.000 -1.028) 4.015 3.420 ( 0.906 0.000 1.643) 1.876 3.457 ( -1.519 0.000 -1.492) 2.129 3.763 ( 3.304 0.000 4.707) 5.751 3.814 ( 0.739 0.000 1.162) 1.377 3.918 ( 2.430 0.000 -0.397) 2.462 3.994 ( -0.240 0.000 -5.123) 5.128 6.177 ( 0.540 0.000 0.031) 0.541 6.178 ( 0.446 0.000 -0.045) 0.448 6.199 ( -0.456 0.000 0.141) 0.477 6.202 ( -0.551 0.000 -0.127) 0.565 7.009 ( 1.995 0.000 7.519) 7.779 7.214 ( -5.568 0.000 -8.434) 10.106 7.899 ( 9.570 0.000 -9.434) 13.438 7.986 ( 6.202 0.000 -13.511) 14.866 8.986 ( 3.603 0.000 15.118) 15.542 9.249 ( 1.789 0.000 -1.958) 2.652 9.303 ( -9.782 0.000 17.556) 20.097 9.643 ( -13.859 0.000 -9.319) 16.701 ======================= Grid point 94 (32/56) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( -5.875 0.000 11.123) 12.579 0.655 ( 5.875 0.000 11.123) 12.579 0.844 ( -7.297 0.000 -4.096) 8.368 0.844 ( 7.297 0.000 -4.096) 8.368 1.032 ( -4.795 0.000 -7.581) 8.970 1.032 ( 4.795 0.000 -7.581) 8.970 1.038 ( -6.709 0.000 0.792) 6.756 1.038 ( 6.709 0.000 0.792) 6.756 1.250 ( -3.383 0.000 -1.741) 3.805 1.250 ( 3.383 0.000 -1.741) 3.805 1.405 ( -3.828 0.000 2.190) 4.410 1.405 ( 3.828 0.000 2.190) 4.410 1.513 ( -2.901 0.000 1.594) 3.310 1.513 ( 2.901 0.000 1.594) 3.310 1.601 ( -3.038 0.000 -1.875) 3.570 1.601 ( 3.038 0.000 -1.875) 3.570 1.721 ( -2.603 0.000 -0.648) 2.682 1.721 ( 2.603 0.000 -0.648) 2.682 1.927 ( -8.163 0.000 5.838) 10.036 1.927 ( 8.163 0.000 5.838) 10.036 2.107 ( -11.262 0.000 -4.657) 12.187 2.107 ( 11.262 0.000 -4.657) 12.187 2.261 ( -0.089 0.000 0.024) 0.092 2.261 ( 0.089 0.000 0.024) 0.092 2.346 ( -1.167 0.000 -1.262) 1.719 2.346 ( 1.167 0.000 -1.262) 1.719 2.424 ( -0.014 0.000 -0.001) 0.014 2.424 ( 0.014 0.000 -0.001) 0.014 2.678 ( -1.861 0.000 2.762) 3.330 2.678 ( 1.861 0.000 2.762) 3.330 2.834 ( -3.085 0.000 1.258) 3.332 2.834 ( 3.085 0.000 1.258) 3.332 2.884 ( -3.771 0.000 0.175) 3.775 2.884 ( 3.771 0.000 0.175) 3.775 2.888 ( -3.747 0.000 -0.173) 3.751 2.888 ( 3.747 0.000 -0.173) 3.751 3.014 ( -2.334 0.000 2.042) 3.101 3.014 ( 2.334 0.000 2.042) 3.101 3.110 ( -4.079 0.000 -2.209) 4.639 3.110 ( 4.079 0.000 -2.209) 4.639 3.360 ( -1.511 0.000 -1.404) 2.063 3.360 ( 1.511 0.000 -1.404) 2.063 3.425 ( -1.216 0.000 0.314) 1.256 3.425 ( 1.216 0.000 0.314) 1.256 3.808 ( -1.348 0.000 3.658) 3.899 3.808 ( 1.348 0.000 3.658) 3.899 3.967 ( -2.344 0.000 -3.436) 4.160 3.967 ( 2.344 0.000 -3.436) 4.160 6.186 ( -0.061 0.000 0.010) 0.061 6.186 ( 0.061 0.000 0.010) 0.061 6.192 ( -0.170 0.000 -0.010) 0.170 6.192 ( 0.170 0.000 -0.010) 0.170 7.089 ( -6.152 0.000 2.783) 6.752 7.089 ( 6.152 0.000 2.783) 6.752 8.016 ( -2.635 0.000 -13.250) 13.509 8.016 ( 2.635 0.000 -13.250) 13.509 9.092 ( -7.555 0.000 19.793) 21.186 9.092 ( 7.555 0.000 19.793) 21.186 9.415 ( -9.952 0.000 -9.936) 14.063 9.415 ( 9.952 0.000 -9.936) 14.063 ======================= Grid point 98 (33/56) ======================= q-point: ( 0.00 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.435 ( 0.000 8.874 11.622) 14.623 0.457 ( 0.000 14.482 7.909) 16.501 0.624 ( 0.000 10.018 -5.797) 11.574 0.710 ( 0.000 5.788 -13.124) 14.344 0.779 ( 0.000 21.641 13.804) 25.669 0.862 ( 0.000 5.566 8.534) 10.189 1.037 ( 0.000 5.167 -8.695) 10.115 1.087 ( 0.000 8.467 -7.771) 11.492 1.293 ( 0.000 10.346 3.261) 10.848 1.375 ( 0.000 1.768 0.989) 2.026 1.385 ( 0.000 1.256 -0.198) 1.271 1.420 ( 0.000 8.043 -5.722) 9.870 1.632 ( 0.000 -1.487 7.348) 7.497 1.743 ( 0.000 -1.402 0.774) 1.601 1.744 ( 0.000 -5.739 -0.912) 5.811 1.795 ( 0.000 -0.927 2.501) 2.668 1.811 ( 0.000 0.692 -3.762) 3.825 1.886 ( 0.000 -1.398 -8.612) 8.724 2.122 ( 0.000 5.695 1.084) 5.798 2.143 ( 0.000 5.631 -0.745) 5.680 2.185 ( 0.000 0.190 1.233) 1.248 2.226 ( 0.000 2.928 -2.409) 3.792 2.276 ( 0.000 0.909 2.210) 2.389 2.290 ( 0.000 1.213 0.113) 1.218 2.360 ( 0.000 2.306 4.653) 5.193 2.413 ( 0.000 4.036 6.762) 7.874 2.451 ( 0.000 4.876 -3.326) 5.903 2.547 ( 0.000 0.226 -3.305) 3.312 2.592 ( 0.000 0.907 5.340) 5.416 2.672 ( 0.000 -0.185 -2.085) 2.093 2.779 ( 0.000 3.945 1.693) 4.293 2.796 ( 0.000 6.564 -0.261) 6.569 2.865 ( 0.000 -1.334 0.094) 1.338 2.879 ( 0.000 -0.394 -1.904) 1.945 2.920 ( 0.000 -1.049 2.295) 2.524 2.967 ( 0.000 -0.608 -1.597) 1.709 3.072 ( 0.000 -1.982 2.535) 3.218 3.088 ( 0.000 3.733 0.028) 3.733 3.122 ( 0.000 -1.658 -0.290) 1.683 3.133 ( 0.000 -1.029 -1.833) 2.102 3.163 ( 0.000 -2.850 2.012) 3.488 3.189 ( 0.000 -0.161 -0.396) 0.428 3.338 ( 0.000 -0.972 0.213) 0.995 3.374 ( 0.000 -0.475 -2.743) 2.784 3.609 ( 0.000 -2.352 4.488) 5.067 3.676 ( 0.000 -2.128 -1.576) 2.648 3.790 ( 0.000 -5.867 1.557) 6.070 3.827 ( 0.000 -9.220 -1.670) 9.370 6.317 ( 0.000 9.091 0.934) 9.138 6.334 ( 0.000 11.846 -0.584) 11.860 6.552 ( 0.000 29.549 8.818) 30.837 6.816 ( 0.000 -4.694 4.842) 6.744 6.933 ( 0.000 0.881 -11.663) 11.696 6.989 ( 0.000 30.688 -31.752) 44.158 7.563 ( 0.000 -2.201 -1.159) 2.487 7.584 ( 0.000 -7.774 -1.483) 7.914 8.920 ( 0.000 -2.730 9.407) 9.795 9.127 ( 0.000 -2.754 -8.536) 8.970 9.672 ( 0.000 -27.302 18.254) 32.843 9.839 ( 0.000 -17.273 -2.220) 17.415 ======================= Grid point 99 (34/56) ======================= q-point: ( 0.17 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.432 ( 2.525 9.786 8.511) 13.213 0.507 ( 5.840 5.487 10.552) 13.249 0.619 ( 1.394 7.138 -5.960) 9.403 0.770 ( 4.990 3.891 -11.302) 12.953 0.842 ( -1.876 4.188 7.338) 8.654 0.937 ( 11.975 19.614 8.240) 24.413 1.048 ( -0.138 3.103 -8.495) 9.045 1.104 ( 2.242 12.422 -3.562) 13.116 1.285 ( 0.871 6.036 6.259) 8.739 1.376 ( 0.101 0.499 -1.350) 1.442 1.474 ( 5.680 5.522 -3.309) 8.585 1.476 ( 0.657 2.340 -2.421) 3.430 1.594 ( 0.454 -0.532 0.826) 1.082 1.631 ( -6.980 -2.564 -1.232) 7.538 1.658 ( -4.717 -0.481 3.437) 5.856 1.740 ( -5.050 1.167 -2.255) 5.652 1.825 ( -1.229 2.445 -0.094) 2.738 1.870 ( -1.737 0.635 -5.624) 5.921 2.056 ( -5.808 10.395 1.090) 11.958 2.084 ( -5.542 10.037 -1.211) 11.529 2.235 ( 0.842 -3.769 4.562) 5.977 2.268 ( 1.738 2.369 0.421) 2.968 2.275 ( 0.641 2.518 0.044) 2.599 2.307 ( 2.055 -1.549 -0.982) 2.754 2.353 ( -0.382 2.316 1.995) 3.080 2.414 ( -2.540 4.461 -1.597) 5.376 2.420 ( 1.487 4.674 4.349) 6.556 2.503 ( -3.834 2.673 -1.732) 4.984 2.618 ( 1.506 0.108 3.967) 4.245 2.682 ( 1.124 -0.035 -1.902) 2.209 2.792 ( 1.621 3.391 1.411) 4.015 2.813 ( 1.716 5.992 -0.586) 6.260 2.843 ( -2.491 -0.630 0.841) 2.704 2.886 ( 1.155 -1.938 -2.041) 3.042 2.940 ( 0.961 0.147 0.611) 1.148 2.960 ( -0.937 -0.910 -0.813) 1.538 3.037 ( -1.970 -1.330 2.796) 3.670 3.085 ( -1.745 3.866 -0.874) 4.331 3.092 ( -0.255 2.405 0.179) 2.425 3.125 ( -0.048 -2.289 -2.249) 3.210 3.201 ( 3.195 -2.094 2.267) 4.442 3.239 ( 2.606 -2.375 -0.437) 3.553 3.352 ( 1.459 -2.108 1.662) 3.055 3.411 ( 1.419 -3.846 -2.856) 4.996 3.653 ( 3.797 -3.065 4.277) 6.489 3.723 ( 4.300 -3.764 -2.372) 6.187 3.789 ( 0.300 -5.697 2.112) 6.083 3.853 ( 2.167 -9.333 -3.112) 10.074 6.315 ( -0.172 9.571 0.912) 9.616 6.331 ( -0.296 11.828 -0.498) 11.842 6.516 ( -3.148 27.484 3.979) 27.949 6.589 ( -10.066 22.210 -1.535) 24.433 6.921 ( -1.225 -8.302 2.653) 8.801 7.163 ( 3.599 -2.029 -21.211) 21.609 7.666 ( 10.239 -0.246 -5.927) 11.833 7.713 ( 10.969 -7.626 -6.553) 14.880 8.919 ( 0.108 -3.074 10.732) 11.164 9.142 ( 1.568 -3.716 -8.544) 9.448 9.449 ( -16.598 -17.443 24.844) 34.598 9.749 ( -9.667 -14.916 -6.760) 19.017 ======================= Grid point 100 (35/56) ======================= q-point: ( 0.33 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 7.772 4.610 6.641) 11.214 0.652 ( 10.178 -3.424 4.469) 11.631 0.700 ( 5.101 3.023 2.516) 6.441 0.799 ( -1.379 3.475 4.037) 5.502 0.872 ( 5.132 0.506 -6.622) 8.394 1.012 ( -3.185 2.013 -9.672) 10.380 1.094 ( -0.166 7.901 0.869) 7.950 1.139 ( -0.454 7.738 -1.886) 7.978 1.294 ( 0.114 2.085 3.666) 4.219 1.354 ( 0.072 2.119 -1.495) 2.594 1.457 ( 2.172 4.223 2.885) 5.557 1.487 ( -4.873 2.381 -0.299) 5.432 1.582 ( 0.491 3.394 -0.668) 3.494 1.597 ( 2.983 7.287 -2.279) 8.197 1.659 ( -1.409 5.149 2.354) 5.834 1.725 ( -0.084 5.539 -3.404) 6.502 1.816 ( 3.693 3.511 0.451) 5.116 1.860 ( 3.443 3.182 -2.042) 5.114 1.935 ( -4.521 12.062 -0.195) 12.883 1.958 ( -6.920 11.885 -1.412) 13.825 2.143 ( -7.728 -0.381 8.195) 11.271 2.282 ( -3.369 -0.053 -2.213) 4.031 2.301 ( 0.017 1.375 -1.142) 1.788 2.304 ( -0.302 -0.565 -1.821) 1.931 2.351 ( -1.666 3.799 0.059) 4.149 2.369 ( -1.810 2.508 -1.384) 3.388 2.455 ( 1.513 4.826 1.357) 5.236 2.464 ( 1.430 4.923 0.480) 5.149 2.643 ( 1.358 0.105 3.781) 4.019 2.701 ( 0.013 0.080 -1.732) 1.734 2.785 ( -1.613 -1.225 3.590) 4.122 2.824 ( 0.668 0.220 0.009) 0.704 2.869 ( 3.581 4.167 0.196) 5.498 2.898 ( -0.128 1.006 -1.241) 1.603 2.945 ( -0.236 0.273 0.058) 0.365 2.958 ( 1.593 -0.185 -1.406) 2.133 3.018 ( -0.871 0.668 3.143) 3.329 3.045 ( -1.636 5.010 0.187) 5.274 3.081 ( -1.140 2.117 0.056) 2.405 3.132 ( -1.051 -4.243 -3.405) 5.540 3.265 ( 3.848 -2.385 0.934) 4.623 3.290 ( 3.303 -2.562 -0.821) 4.260 3.372 ( 0.099 -4.389 1.401) 4.608 3.406 ( -1.582 -4.654 -1.429) 5.119 3.723 ( 3.216 -3.436 4.071) 6.223 3.777 ( 0.525 -3.410 0.858) 3.555 3.825 ( 3.502 -7.162 -0.694) 8.002 3.887 ( 0.909 -8.720 -4.104) 9.680 6.312 ( -0.016 10.602 0.762) 10.630 6.324 ( -0.473 11.732 -0.159) 11.742 6.461 ( -2.200 23.438 0.378) 23.544 6.471 ( -3.287 22.316 -0.418) 22.561 6.925 ( 2.017 -7.891 7.294) 10.933 7.118 ( -5.854 -9.106 -7.749) 13.313 7.854 ( 7.883 -4.663 -9.617) 13.281 7.897 ( 6.605 -8.316 -11.924) 15.968 8.934 ( 1.829 -5.004 14.319) 15.278 9.131 ( -6.949 -11.904 14.014) 19.657 9.247 ( 0.527 -3.949 0.796) 4.063 9.534 ( -11.444 -10.010 -10.051) 18.226 ======================= Grid point 101 (36/56) ======================= q-point: (-0.50 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( -5.052 2.151 10.330) 11.698 0.678 ( 5.052 2.151 10.330) 11.698 0.851 ( -2.658 -1.396 -0.643) 3.071 0.851 ( 2.658 -1.396 -0.643) 3.071 0.908 ( -4.906 -1.863 -5.996) 7.969 0.908 ( 4.906 -1.863 -5.996) 7.969 1.070 ( -4.282 0.815 -3.579) 5.640 1.070 ( 4.282 0.815 -3.579) 5.640 1.336 ( -4.402 4.701 -0.578) 6.466 1.336 ( 4.402 4.701 -0.578) 6.466 1.477 ( -3.850 5.831 -0.425) 7.000 1.477 ( 3.850 5.831 -0.425) 7.000 1.608 ( -3.942 8.533 3.692) 10.099 1.608 ( 3.942 8.533 3.692) 10.099 1.675 ( -3.170 7.771 -2.383) 8.724 1.675 ( 3.170 7.771 -2.383) 8.724 1.850 ( -2.221 12.112 -0.585) 12.328 1.850 ( 2.221 12.112 -0.585) 12.328 1.950 ( -7.695 2.681 5.460) 9.809 1.950 ( 7.695 2.681 5.460) 9.809 2.108 ( -10.540 0.529 -4.494) 11.470 2.108 ( 10.540 0.529 -4.494) 11.470 2.310 ( -0.805 0.026 0.230) 0.837 2.310 ( 0.805 0.026 0.230) 0.837 2.340 ( -1.425 4.386 -1.405) 4.821 2.340 ( 1.425 4.386 -1.405) 4.821 2.480 ( -0.327 4.657 0.143) 4.671 2.480 ( 0.327 4.657 0.143) 4.671 2.674 ( -1.925 0.090 2.808) 3.406 2.674 ( 1.925 0.090 2.808) 3.406 2.801 ( -2.169 -1.987 0.165) 2.946 2.801 ( 2.169 -1.987 0.165) 2.946 2.917 ( -2.195 1.076 1.488) 2.862 2.917 ( 2.195 1.076 1.488) 2.862 2.946 ( -3.237 4.333 -0.072) 5.409 2.946 ( 3.237 4.333 -0.072) 5.409 3.024 ( -1.727 2.119 0.214) 2.742 3.024 ( 1.727 2.119 0.214) 2.742 3.087 ( -2.546 -1.361 -1.621) 3.311 3.087 ( 2.546 -1.361 -1.621) 3.311 3.331 ( -1.821 -2.899 -0.788) 3.513 3.331 ( 1.821 -2.899 -0.788) 3.513 3.367 ( -1.760 -5.454 0.039) 5.731 3.367 ( 1.760 -5.454 0.039) 5.731 3.768 ( -1.424 -3.625 3.111) 4.985 3.768 ( 1.424 -3.625 3.111) 4.985 3.879 ( -1.750 -7.510 -2.928) 8.249 3.879 ( 1.750 -7.510 -2.928) 8.249 6.315 ( -0.329 11.386 0.381) 11.397 6.315 ( 0.329 11.386 0.381) 11.397 6.441 ( -0.152 21.491 -0.163) 21.492 6.441 ( 0.152 21.491 -0.163) 21.492 7.000 ( -5.617 -8.381 2.020) 10.289 7.000 ( 5.617 -8.381 2.020) 10.289 7.944 ( -1.395 -7.261 -11.715) 13.853 7.944 ( 1.395 -7.261 -11.715) 13.853 8.999 ( -5.204 -8.746 18.607) 21.208 8.999 ( 5.204 -8.746 18.607) 21.208 9.347 ( -7.931 -6.123 -9.671) 13.925 9.347 ( 7.931 -6.123 -9.671) 13.925 ======================= Grid point 105 (37/56) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 0.000 11.921 5.204) 13.007 0.773 ( 0.000 15.487 1.848) 15.597 0.805 ( 0.000 7.009 -5.978) 9.212 0.871 ( 0.000 14.817 -2.605) 15.044 1.009 ( 0.000 10.204 4.266) 11.060 1.141 ( 0.000 6.631 -6.297) 9.144 1.246 ( 0.000 23.420 7.916) 24.721 1.357 ( 0.000 13.273 0.989) 13.310 1.424 ( 0.000 2.810 -0.576) 2.869 1.429 ( 0.000 4.820 0.621) 4.860 1.528 ( 0.000 12.913 -3.164) 13.295 1.549 ( 0.000 1.014 0.526) 1.142 1.615 ( 0.000 -6.150 0.338) 6.159 1.655 ( 0.000 6.174 -3.392) 7.044 1.690 ( 0.000 -0.533 4.544) 4.575 1.831 ( 0.000 3.193 2.139) 3.844 1.846 ( 0.000 2.632 -5.692) 6.271 1.872 ( 0.000 0.141 -3.829) 3.831 2.140 ( 0.000 -1.227 1.880) 2.245 2.159 ( 0.000 -1.654 -0.264) 1.675 2.185 ( 0.000 -0.307 2.075) 2.097 2.263 ( 0.000 1.304 -5.397) 5.553 2.376 ( 0.000 1.359 4.931) 5.115 2.443 ( 0.000 10.833 0.326) 10.838 2.454 ( 0.000 10.788 0.968) 10.831 2.499 ( 0.000 -0.109 -4.478) 4.479 2.525 ( 0.000 6.974 5.045) 8.608 2.632 ( 0.000 6.678 -3.624) 7.598 2.650 ( 0.000 5.214 4.138) 6.657 2.694 ( 0.000 2.923 -0.500) 2.965 2.794 ( 0.000 -1.312 1.758) 2.194 2.824 ( 0.000 -1.554 -0.799) 1.747 2.894 ( 0.000 -0.035 0.989) 0.990 2.897 ( 0.000 -1.959 0.494) 2.020 2.954 ( 0.000 3.292 0.769) 3.381 2.995 ( 0.000 2.893 -2.186) 3.626 3.025 ( 0.000 2.595 0.494) 2.642 3.034 ( 0.000 -0.371 -0.245) 0.444 3.078 ( 0.000 -2.935 0.165) 2.940 3.085 ( 0.000 -3.078 -0.521) 3.122 3.198 ( 0.000 -0.269 1.056) 1.090 3.228 ( 0.000 2.826 -1.469) 3.186 3.334 ( 0.000 1.873 2.687) 3.275 3.401 ( 0.000 1.754 -3.093) 3.556 3.588 ( 0.000 0.289 1.465) 1.493 3.624 ( 0.000 -3.552 -1.731) 3.952 3.680 ( 0.000 -4.836 0.981) 4.934 3.697 ( 0.000 -3.936 -0.587) 3.979 6.374 ( 0.000 -9.117 4.881) 10.341 6.491 ( 0.000 -6.506 -5.173) 8.312 6.838 ( 0.000 12.124 0.408) 12.131 6.851 ( 0.000 8.381 -0.787) 8.418 6.866 ( 0.000 -6.198 6.893) 9.270 7.034 ( 0.000 -20.115 -6.658) 21.188 7.538 ( 0.000 8.448 4.647) 9.642 7.796 ( 0.000 15.413 -22.821) 27.538 8.840 ( 0.000 -5.777 11.693) 13.042 9.065 ( 0.000 -3.286 -9.014) 9.594 9.260 ( 0.000 -13.630 15.779) 20.850 9.470 ( 0.000 -18.299 -4.676) 18.888 ======================= Grid point 106 (38/56) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( 0.282 11.330 4.754) 12.291 0.716 ( -2.840 14.897 4.634) 15.857 0.805 ( -0.633 9.617 -4.708) 10.726 0.873 ( 1.886 9.469 -6.256) 11.505 0.976 ( -2.755 9.366 6.028) 11.474 1.132 ( -1.300 6.383 -7.113) 9.645 1.299 ( -1.734 9.996 2.779) 10.519 1.332 ( -5.121 3.833 0.821) 6.449 1.400 ( 0.542 10.856 2.185) 11.087 1.425 ( 1.889 8.214 -0.604) 8.450 1.523 ( 0.189 4.267 3.350) 5.429 1.583 ( -2.615 -0.410 -0.369) 2.672 1.593 ( 4.624 4.394 2.335) 6.793 1.679 ( 3.680 6.639 -4.425) 8.787 1.726 ( 5.641 9.029 -0.750) 10.673 1.784 ( -2.697 4.179 -2.808) 5.712 1.885 ( 1.309 3.235 -0.117) 3.492 1.897 ( 2.120 2.197 -2.286) 3.815 2.158 ( -0.481 -2.806 4.231) 5.100 2.201 ( 1.202 2.107 0.408) 2.460 2.221 ( 2.842 1.315 -0.188) 3.137 2.261 ( 1.063 -0.261 -5.152) 5.267 2.358 ( -0.501 3.190 2.756) 4.245 2.413 ( -2.949 10.512 -0.022) 10.918 2.441 ( -2.002 9.038 -0.456) 9.269 2.451 ( -2.095 1.104 -1.764) 2.953 2.540 ( 0.693 5.542 3.560) 6.623 2.604 ( -2.467 6.574 -0.999) 7.092 2.660 ( 0.859 4.512 3.837) 5.985 2.701 ( 0.959 2.191 -0.443) 2.433 2.791 ( -0.336 -1.272 1.978) 2.376 2.843 ( 1.460 -0.991 -2.461) 3.028 2.869 ( -1.519 0.355 1.324) 2.047 2.907 ( -0.515 -0.995 -0.985) 1.492 2.955 ( -0.231 -0.926 1.745) 1.988 2.997 ( -2.281 2.319 -0.581) 3.304 3.010 ( 1.848 5.372 -0.394) 5.694 3.033 ( 0.841 0.631 -1.564) 1.884 3.109 ( 2.458 -2.324 0.394) 3.405 3.117 ( 2.890 -2.409 -0.390) 3.782 3.210 ( 0.893 -0.913 0.943) 1.587 3.230 ( -0.117 2.605 -0.747) 2.712 3.319 ( -1.439 0.191 2.329) 2.744 3.379 ( -2.200 0.762 -2.719) 3.580 3.610 ( 2.117 -1.108 1.762) 2.968 3.651 ( 2.434 -4.007 -1.754) 5.006 3.692 ( 0.969 -5.046 0.375) 5.152 3.700 ( 0.572 -4.820 -0.474) 4.877 6.405 ( 2.938 -6.479 3.777) 8.054 6.484 ( -0.604 -6.809 -2.733) 7.362 6.763 ( -5.003 -1.314 1.136) 5.296 6.780 ( -5.225 1.415 -0.328) 5.423 6.933 ( 3.161 9.561 3.521) 10.668 7.050 ( 0.900 -6.254 -5.443) 8.340 7.588 ( 4.693 1.674 2.881) 5.756 7.802 ( 0.411 10.012 -20.070) 22.433 8.830 ( -0.996 -6.296 11.771) 13.386 9.023 ( -5.598 -8.551 -1.184) 10.289 9.183 ( -4.017 -7.218 11.220) 13.933 9.435 ( -4.251 -15.146 -7.758) 17.540 ======================= Grid point 107 (39/56) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 2.297 6.648 3.646) 7.923 0.700 ( -0.039 7.568 2.515) 7.975 0.825 ( 2.781 9.445 1.500) 9.959 0.913 ( -0.563 8.093 2.109) 8.383 0.951 ( 2.681 7.440 -3.230) 8.543 1.078 ( -4.948 5.176 -6.431) 9.624 1.163 ( -7.444 2.612 0.316) 7.895 1.200 ( -7.130 0.941 -2.744) 7.697 1.394 ( -0.653 6.502 4.543) 7.959 1.484 ( -2.845 4.271 -1.941) 5.486 1.532 ( 3.394 6.861 1.536) 7.807 1.589 ( 2.241 5.728 -2.196) 6.531 1.687 ( 4.820 7.596 3.392) 9.614 1.747 ( 3.770 5.847 0.099) 6.958 1.813 ( 5.170 10.646 0.756) 11.859 1.873 ( 3.084 9.509 -2.079) 10.211 1.904 ( 3.305 5.148 -0.553) 6.143 1.929 ( 4.444 5.151 -2.368) 7.203 2.104 ( -5.120 0.288 4.948) 7.126 2.182 ( -2.180 6.765 -2.954) 7.697 2.218 ( -1.513 6.869 0.398) 7.045 2.259 ( -2.248 -1.273 -2.290) 3.453 2.341 ( -4.242 9.295 0.787) 10.247 2.358 ( -2.714 7.844 -0.860) 8.344 2.431 ( 0.411 1.994 -0.681) 2.146 2.436 ( 1.518 2.564 -0.973) 3.134 2.564 ( 1.483 5.083 1.732) 5.571 2.571 ( 0.142 6.177 0.984) 6.256 2.678 ( 1.115 3.817 3.388) 5.224 2.722 ( 0.688 2.079 -0.812) 2.335 2.770 ( -1.496 0.209 3.063) 3.415 2.825 ( -2.579 1.225 -1.076) 3.052 2.868 ( 0.735 -2.094 0.528) 2.281 2.914 ( 1.658 -2.797 -1.975) 3.804 2.928 ( -1.411 -1.800 1.933) 2.994 2.982 ( -0.262 -0.165 -1.936) 1.961 3.064 ( 2.479 2.593 -0.502) 3.623 3.067 ( 3.416 6.504 -0.564) 7.368 3.145 ( 0.632 1.966 0.530) 2.132 3.156 ( 0.657 1.103 -0.492) 1.374 3.222 ( -0.115 -0.223 0.542) 0.597 3.228 ( 0.810 -3.142 0.098) 3.246 3.286 ( -1.839 -3.300 1.251) 3.979 3.325 ( -3.189 -1.724 -1.925) 4.105 3.655 ( 2.218 -3.257 2.167) 4.497 3.695 ( 0.694 -5.413 0.493) 5.480 3.703 ( 1.580 -4.333 -1.218) 4.770 3.724 ( 1.250 -7.237 -1.537) 7.504 6.466 ( 2.861 -0.203 2.240) 3.640 6.479 ( 0.423 -5.021 1.388) 5.227 6.674 ( -4.771 -9.432 -0.462) 10.580 6.679 ( -4.026 -4.576 -0.812) 6.149 6.985 ( 2.447 18.027 1.814) 18.283 7.052 ( -0.691 10.846 -3.458) 11.405 7.687 ( 5.032 -7.788 -1.182) 9.347 7.801 ( -0.800 -1.277 -13.657) 13.740 8.809 ( -0.870 -7.346 12.246) 14.307 8.887 ( -6.418 -10.714 12.190) 17.452 9.166 ( 1.302 -4.022 -2.171) 4.752 9.324 ( -6.436 -9.917 -9.388) 15.096 ======================= Grid point 108 (40/56) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( -0.511 1.773 2.849) 3.395 0.704 ( 0.511 1.773 2.849) 3.395 0.883 ( -3.999 7.454 4.098) 9.400 0.883 ( 3.999 7.454 4.098) 9.400 0.997 ( -3.056 7.944 -5.034) 9.889 0.997 ( 3.056 7.944 -5.034) 9.889 1.103 ( -2.488 2.701 -2.370) 4.371 1.103 ( 2.488 2.701 -2.370) 4.371 1.412 ( -2.978 3.849 1.241) 5.023 1.412 ( 2.978 3.849 1.241) 5.023 1.594 ( -1.598 6.010 -2.370) 6.655 1.594 ( 1.598 6.010 -2.370) 6.655 1.767 ( -2.327 6.814 2.436) 7.601 1.767 ( 2.327 6.814 2.436) 7.601 1.873 ( -1.051 10.586 -0.151) 10.639 1.873 ( 1.051 10.586 -0.151) 10.639 1.986 ( -6.126 2.790 3.412) 7.547 1.986 ( 6.126 2.790 3.412) 7.547 2.092 ( -7.401 5.082 -4.477) 10.032 2.092 ( 7.401 5.082 -4.477) 10.032 2.222 ( -2.484 15.191 0.591) 15.404 2.222 ( 2.484 15.191 0.591) 15.404 2.293 ( -2.082 0.002 -0.500) 2.141 2.293 ( 2.082 0.002 -0.500) 2.141 2.444 ( -0.577 3.806 -0.498) 3.881 2.444 ( 0.577 3.806 -0.498) 3.881 2.584 ( -0.448 5.627 0.371) 5.657 2.584 ( 0.448 5.627 0.371) 5.657 2.705 ( -1.680 3.166 2.201) 4.206 2.705 ( 1.680 3.166 2.201) 4.206 2.779 ( -2.014 0.317 -0.220) 2.051 2.779 ( 2.014 0.317 -0.220) 2.051 2.891 ( -1.625 -2.937 2.687) 4.300 2.891 ( 1.625 -2.937 2.687) 4.300 2.961 ( -1.973 -2.168 -3.005) 4.197 2.961 ( 1.973 -2.168 -3.005) 4.197 3.110 ( -1.201 6.146 -0.087) 6.263 3.110 ( 1.201 6.146 -0.087) 6.263 3.141 ( -1.178 5.404 -0.000) 5.531 3.141 ( 1.178 5.404 -0.000) 5.531 3.232 ( -0.819 -6.388 0.654) 6.473 3.232 ( 0.819 -6.388 0.654) 6.473 3.275 ( -1.483 -3.028 -0.939) 3.500 3.275 ( 1.483 -3.028 -0.939) 3.500 3.687 ( -1.090 -4.417 1.916) 4.936 3.687 ( 1.090 -4.417 1.916) 4.936 3.731 ( -0.649 -6.837 -1.876) 7.119 3.731 ( 0.649 -6.837 -1.876) 7.119 6.493 ( -0.567 1.404 2.704) 3.100 6.493 ( 0.567 1.404 2.704) 3.100 6.628 ( -0.717 -11.609 -1.306) 11.704 6.628 ( 0.717 -11.609 -1.306) 11.704 7.027 ( -1.884 19.314 -0.818) 19.423 7.027 ( 1.884 19.314 -0.818) 19.423 7.765 ( -3.056 -9.217 -6.758) 11.830 7.765 ( 3.056 -9.217 -6.758) 11.830 8.812 ( -1.641 -8.701 13.089) 15.803 8.812 ( 1.641 -8.701 13.089) 15.803 9.219 ( -4.279 -6.259 -7.233) 10.478 9.219 ( 4.279 -6.259 -7.233) 10.478 ======================= Grid point 112 (41/56) ======================= q-point: ( 0.00 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( 0.000 12.024 0.658) 12.042 0.913 ( 0.000 7.064 -2.266) 7.418 1.131 ( 0.000 17.830 2.632) 18.024 1.173 ( 0.000 15.574 0.793) 15.594 1.245 ( 0.000 13.614 -0.778) 13.637 1.299 ( 0.000 9.317 -3.646) 10.005 1.464 ( 0.000 -1.982 -0.137) 1.987 1.469 ( 0.000 -2.728 0.289) 2.743 1.475 ( 0.000 3.073 -0.893) 3.200 1.481 ( 0.000 1.646 -0.567) 1.741 1.637 ( 0.000 7.230 5.967) 9.374 1.672 ( 0.000 13.407 3.860) 13.952 1.750 ( 0.000 7.663 2.290) 7.998 1.780 ( 0.000 11.149 -4.398) 11.985 1.786 ( 0.000 4.514 -0.198) 4.518 1.885 ( 0.000 2.113 -3.575) 4.153 1.932 ( 0.000 8.101 -0.659) 8.128 1.935 ( 0.000 6.102 -1.293) 6.238 2.131 ( 0.000 0.587 1.976) 2.061 2.136 ( 0.000 -0.201 0.966) 0.986 2.178 ( 0.000 -0.157 2.723) 2.727 2.287 ( 0.000 1.136 -6.690) 6.786 2.377 ( 0.000 0.047 0.905) 0.907 2.446 ( 0.000 -3.948 -3.753) 5.447 2.595 ( 0.000 2.202 4.131) 4.681 2.607 ( 0.000 2.483 2.065) 3.230 2.677 ( 0.000 7.281 0.499) 7.298 2.710 ( 0.000 1.427 -1.922) 2.393 2.738 ( 0.000 0.662 1.532) 1.669 2.769 ( 0.000 1.119 -1.323) 1.733 2.795 ( 0.000 2.356 1.500) 2.793 2.833 ( 0.000 2.788 -1.590) 3.209 2.873 ( 0.000 3.978 1.141) 4.138 2.899 ( 0.000 2.200 -0.200) 2.209 2.935 ( 0.000 1.783 3.448) 3.882 3.006 ( 0.000 -2.897 -0.695) 2.980 3.007 ( 0.000 -4.049 0.257) 4.057 3.034 ( 0.000 2.218 -2.884) 3.638 3.170 ( 0.000 8.616 0.560) 8.635 3.177 ( 0.000 4.222 0.945) 4.327 3.193 ( 0.000 4.249 -0.379) 4.266 3.222 ( 0.000 -1.717 -1.879) 2.545 3.400 ( 0.000 2.856 0.591) 2.916 3.410 ( 0.000 -0.605 -0.329) 0.689 3.551 ( 0.000 -2.612 2.309) 3.486 3.605 ( 0.000 -0.057 -2.478) 2.479 3.648 ( 0.000 0.612 0.524) 0.805 3.657 ( 0.000 0.878 -0.115) 0.886 6.039 ( 0.000 -22.317 3.762) 22.632 6.131 ( 0.000 -24.712 -4.112) 25.052 6.468 ( 0.000 -28.572 2.288) 28.663 6.524 ( 0.000 -30.464 -2.483) 30.565 7.177 ( 0.000 19.327 0.349) 19.330 7.185 ( 0.000 19.698 -0.392) 19.702 7.748 ( 0.000 8.525 6.606) 10.785 7.974 ( 0.000 4.101 -14.795) 15.353 8.712 ( 0.000 -5.969 14.714) 15.879 8.985 ( 0.000 -5.657 -10.973) 12.345 9.123 ( 0.000 -2.565 5.438) 6.012 9.207 ( 0.000 -7.542 -1.486) 7.687 ======================= Grid point 113 (42/56) ======================= q-point: ( 0.17 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( -0.319 11.597 0.829) 11.631 0.924 ( 0.166 7.528 -2.880) 8.062 1.067 ( -4.290 17.022 3.242) 17.851 1.129 ( -4.272 14.280 -2.047) 15.045 1.188 ( -3.368 11.956 3.901) 13.020 1.294 ( -1.464 10.144 -4.927) 11.372 1.352 ( -7.195 1.747 0.465) 7.419 1.364 ( -6.574 1.819 -0.515) 6.841 1.510 ( 0.460 1.456 1.056) 1.857 1.548 ( 3.337 1.009 -1.991) 4.014 1.646 ( -2.666 7.462 4.361) 9.045 1.703 ( 3.943 6.543 3.725) 8.499 1.719 ( 0.735 9.943 -0.228) 9.973 1.788 ( 2.266 4.399 -3.484) 6.052 1.899 ( 1.995 5.702 -0.512) 6.063 1.912 ( 5.659 5.547 -2.180) 8.219 1.968 ( 4.811 7.135 0.910) 8.654 1.992 ( 5.993 10.041 -1.450) 11.783 2.116 ( -0.366 -1.007 4.413) 4.541 2.197 ( 3.962 -0.312 -0.525) 4.009 2.226 ( 1.471 -0.052 1.848) 2.363 2.280 ( -0.017 1.079 -5.585) 5.688 2.382 ( 1.596 0.601 -1.493) 2.267 2.404 ( -2.108 -3.313 -1.986) 4.401 2.600 ( -0.493 3.769 2.291) 4.438 2.609 ( 0.756 2.777 2.796) 4.012 2.648 ( -2.698 7.494 0.338) 7.972 2.688 ( -2.500 1.441 -2.009) 3.516 2.740 ( 0.705 0.755 1.471) 1.797 2.752 ( -0.746 2.251 0.323) 2.394 2.793 ( -0.214 1.649 1.920) 2.540 2.843 ( -0.166 0.837 -2.177) 2.338 2.878 ( 0.572 3.165 2.171) 3.880 2.916 ( 0.587 3.321 -1.144) 3.561 2.935 ( 0.093 3.449 2.821) 4.457 3.017 ( 0.103 2.159 -2.742) 3.491 3.038 ( 2.671 -4.026 0.043) 4.832 3.050 ( 2.605 -2.173 -0.898) 3.509 3.152 ( -0.473 4.652 0.979) 4.777 3.178 ( -0.368 6.246 -1.193) 6.369 3.195 ( 0.153 2.263 0.712) 2.377 3.217 ( -0.728 -0.330 -1.095) 1.356 3.376 ( -2.354 2.159 1.379) 3.479 3.401 ( -1.090 1.458 -0.828) 2.000 3.564 ( 1.355 -3.452 1.430) 3.975 3.602 ( -0.154 -0.548 -1.907) 1.990 3.647 ( -0.117 -0.146 0.339) 0.387 3.652 ( -0.491 0.344 0.037) 0.600 6.086 ( 4.607 -22.848 2.136) 23.406 6.123 ( -0.509 -24.468 -0.933) 24.491 6.458 ( -6.029 -27.426 -0.015) 28.080 6.478 ( 0.354 -27.110 -1.795) 27.171 7.203 ( 2.348 17.522 1.099) 17.713 7.230 ( 4.966 16.814 -1.155) 17.570 7.735 ( -1.449 8.147 5.980) 10.210 7.946 ( -3.459 4.249 -13.979) 15.014 8.702 ( -0.764 -5.274 12.894) 13.952 8.878 ( -8.207 -5.793 -1.655) 10.181 9.119 ( -0.713 -1.113 1.389) 1.918 9.219 ( -0.277 -6.966 -4.812) 8.471 ======================= Grid point 114 (43/56) ======================= q-point: ( 0.33 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( -2.813 11.512 0.317) 11.855 0.874 ( -4.271 10.202 -1.578) 11.172 1.046 ( 1.337 12.556 3.010) 12.981 1.090 ( 0.705 9.331 1.034) 9.415 1.141 ( -1.059 11.303 1.913) 11.512 1.211 ( -5.608 7.388 -1.136) 9.345 1.244 ( -5.303 5.721 -1.743) 7.993 1.263 ( -3.094 7.550 -3.625) 8.928 1.508 ( -0.837 4.344 3.044) 5.370 1.537 ( -2.917 3.934 1.759) 5.204 1.661 ( 3.356 5.387 -0.912) 6.412 1.713 ( -0.351 6.783 -4.511) 8.153 1.795 ( 4.569 3.075 2.727) 6.146 1.840 ( 2.676 3.469 -1.047) 4.505 1.955 ( 3.614 4.305 2.187) 6.031 1.998 ( 3.063 3.731 -1.461) 5.044 2.046 ( 1.218 7.654 1.550) 7.904 2.082 ( -1.226 4.062 -0.577) 4.282 2.133 ( 3.646 7.242 0.781) 8.145 2.205 ( -1.179 -0.025 -2.562) 2.820 2.234 ( 1.997 -0.872 2.347) 3.203 2.295 ( 1.709 2.956 -4.458) 5.616 2.413 ( 2.354 -3.196 1.087) 4.115 2.451 ( 2.200 -0.272 -1.945) 2.949 2.579 ( -1.520 10.497 1.270) 10.683 2.593 ( -2.253 10.879 0.511) 11.122 2.630 ( 1.186 1.875 1.444) 2.647 2.655 ( 0.081 1.562 -0.762) 1.740 2.743 ( 0.332 1.278 1.318) 1.865 2.760 ( 0.584 0.688 0.055) 0.904 2.791 ( 0.366 -0.648 2.544) 2.651 2.833 ( -0.590 -1.128 -0.241) 1.296 2.866 ( -1.567 4.130 1.409) 4.636 2.895 ( -2.416 4.701 -1.131) 5.405 2.952 ( 1.336 5.677 1.046) 5.925 3.012 ( -0.731 5.402 -2.896) 6.173 3.087 ( 1.889 -3.347 0.313) 3.856 3.104 ( 2.311 -3.908 -1.009) 4.651 3.149 ( -0.677 -1.330 1.083) 1.844 3.168 ( -1.021 -3.813 -0.409) 3.968 3.208 ( 0.517 4.602 -0.304) 4.640 3.214 ( 2.702 5.979 -0.934) 6.627 3.321 ( -2.864 3.536 2.485) 5.185 3.367 ( -2.489 4.003 -1.533) 4.957 3.594 ( 1.460 -4.268 0.173) 4.514 3.603 ( 0.291 -1.947 -0.723) 2.097 3.639 ( -0.729 -1.381 0.339) 1.598 3.643 ( -0.425 -1.631 -0.050) 1.686 6.128 ( 1.450 -24.090 2.867) 24.303 6.192 ( 5.167 -24.677 -2.422) 25.328 6.336 ( -5.216 -22.570 4.611) 23.619 6.455 ( -3.195 -23.588 -5.407) 24.410 7.289 ( 6.506 13.964 1.441) 15.472 7.337 ( 5.502 14.795 -2.437) 15.971 7.691 ( -2.822 5.765 3.636) 7.377 7.828 ( -8.685 2.725 -9.292) 13.008 8.696 ( 0.306 -2.867 9.573) 9.997 8.754 ( -4.122 -3.321 4.583) 7.002 9.105 ( -0.383 -2.188 -1.376) 2.613 9.180 ( -3.290 -4.966 -6.223) 8.614 ======================= Grid point 115 (44/56) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( -0.776 10.146 -0.531) 10.190 0.819 ( 0.776 10.146 -0.531) 10.190 1.082 ( -1.924 11.840 4.886) 12.952 1.082 ( 1.924 11.840 4.886) 12.952 1.154 ( -2.194 5.136 -1.174) 5.707 1.154 ( 2.194 5.136 -1.174) 5.707 1.202 ( -2.745 10.065 -3.891) 11.134 1.202 ( 2.745 10.065 -3.891) 11.134 1.500 ( -0.724 5.366 2.356) 5.905 1.500 ( 0.724 5.366 2.356) 5.905 1.706 ( -1.020 5.262 -2.939) 6.113 1.706 ( 1.020 5.262 -2.939) 6.113 1.860 ( -1.482 2.935 1.522) 3.623 1.860 ( 1.482 2.935 1.522) 3.623 2.022 ( -3.072 4.175 0.686) 5.229 2.022 ( 3.072 4.175 0.686) 5.229 2.031 ( -1.640 2.545 0.299) 3.042 2.031 ( 1.640 2.545 0.299) 3.042 2.176 ( -1.923 3.230 -2.783) 4.677 2.176 ( 1.923 3.230 -2.783) 4.677 2.315 ( -2.697 3.334 1.044) 4.414 2.315 ( 2.697 3.334 1.044) 4.414 2.434 ( -1.887 -0.048 -0.759) 2.034 2.434 ( 1.887 -0.048 -0.759) 2.034 2.569 ( -0.588 11.855 0.668) 11.889 2.569 ( 0.588 11.855 0.668) 11.889 2.658 ( -1.084 1.280 -0.165) 1.685 2.658 ( 1.084 1.280 -0.165) 1.685 2.759 ( -0.872 1.931 0.238) 2.132 2.759 ( 0.872 1.931 0.238) 2.132 2.813 ( -1.737 -2.111 2.743) 3.873 2.813 ( 1.737 -2.111 2.743) 3.873 2.854 ( -0.994 5.473 -0.191) 5.565 2.854 ( 0.994 5.473 -0.191) 5.565 2.983 ( -1.982 5.307 -1.720) 5.920 2.983 ( 1.982 5.307 -1.720) 5.920 3.112 ( -1.052 -3.601 0.178) 3.756 3.112 ( 1.052 -3.601 0.178) 3.756 3.149 ( -0.941 -4.267 -0.350) 4.383 3.149 ( 0.941 -4.267 -0.350) 4.383 3.238 ( -1.633 4.600 0.657) 4.926 3.238 ( 1.633 4.600 0.657) 4.926 3.311 ( -2.687 5.782 -0.551) 6.399 3.311 ( 2.687 5.782 -0.551) 6.399 3.609 ( -0.175 -3.107 -0.038) 3.112 3.609 ( 0.175 -3.107 -0.038) 3.112 3.633 ( -0.362 -2.924 -0.050) 2.947 3.633 ( 0.362 -2.924 -0.050) 2.947 6.182 ( -3.929 -24.868 2.208) 25.274 6.182 ( 3.929 -24.868 2.208) 25.274 6.364 ( -5.686 -21.082 -2.044) 21.930 6.364 ( 5.686 -21.082 -2.044) 21.930 7.393 ( -1.560 15.369 -1.521) 15.522 7.393 ( 1.560 15.369 -1.521) 15.522 7.680 ( -4.007 0.854 -1.385) 4.324 7.680 ( 4.007 0.854 -1.385) 4.324 8.710 ( -1.163 -1.352 7.004) 7.227 8.710 ( 1.163 -1.352 7.004) 7.227 9.121 ( -2.292 -3.724 -4.401) 6.204 9.121 ( 2.292 -3.724 -4.401) 6.204 ======================= Grid point 119 (45/56) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( 0.000 7.457 0.918) 7.514 1.079 ( 0.000 8.028 -0.868) 8.075 1.376 ( 0.000 -3.939 1.048) 4.075 1.399 ( 0.000 -2.793 -0.767) 2.896 1.433 ( 0.000 11.150 1.917) 11.314 1.455 ( 0.000 11.863 0.423) 11.870 1.478 ( 0.000 8.680 -1.504) 8.809 1.493 ( 0.000 10.709 -3.461) 11.255 1.582 ( 0.000 8.278 0.218) 8.281 1.599 ( 0.000 8.505 -1.333) 8.608 1.745 ( 0.000 4.709 4.935) 6.821 1.837 ( 0.000 3.074 -3.025) 4.313 1.846 ( 0.000 5.605 3.664) 6.697 1.911 ( 0.000 6.936 3.002) 7.558 1.927 ( 0.000 4.588 -3.555) 5.804 1.970 ( 0.000 7.183 -2.546) 7.621 2.042 ( 0.000 3.613 1.004) 3.750 2.073 ( 0.000 2.784 -2.209) 3.554 2.172 ( 0.000 3.624 2.782) 4.569 2.193 ( 0.000 2.295 2.123) 3.126 2.222 ( 0.000 9.797 2.407) 10.088 2.300 ( 0.000 0.183 -3.056) 3.062 2.358 ( 0.000 -4.210 -0.677) 4.264 2.400 ( 0.000 1.631 -4.451) 4.740 2.577 ( 0.000 -2.631 1.508) 3.033 2.580 ( 0.000 -2.768 1.246) 3.036 2.665 ( 0.000 -4.409 1.009) 4.523 2.686 ( 0.000 -3.748 -0.846) 3.842 2.785 ( 0.000 2.354 1.256) 2.668 2.798 ( 0.000 -2.617 -0.091) 2.619 2.809 ( 0.000 2.359 -0.147) 2.363 2.819 ( 0.000 -1.787 -1.143) 2.121 2.926 ( 0.000 -3.707 0.193) 3.712 2.932 ( 0.000 -3.282 -0.370) 3.303 3.014 ( 0.000 7.611 0.388) 7.621 3.024 ( 0.000 8.811 -1.027) 8.870 3.057 ( 0.000 6.722 2.850) 7.301 3.126 ( 0.000 4.573 -2.669) 5.295 3.189 ( 0.000 2.181 1.525) 2.661 3.212 ( 0.000 2.081 -0.583) 2.161 3.311 ( 0.000 5.042 0.602) 5.077 3.334 ( 0.000 4.355 -1.545) 4.621 3.404 ( 0.000 1.508 1.289) 1.983 3.430 ( 0.000 1.237 -1.296) 1.791 3.525 ( 0.000 -0.900 3.014) 3.145 3.587 ( 0.000 -1.260 -2.574) 2.866 3.683 ( 0.000 2.483 0.946) 2.657 3.700 ( 0.000 2.368 -0.477) 2.415 5.579 ( 0.000 -23.567 2.028) 23.654 5.627 ( 0.000 -25.516 -2.165) 25.608 5.874 ( 0.000 -30.737 1.436) 30.771 5.909 ( 0.000 -31.484 -1.516) 31.521 7.519 ( 0.000 13.513 -0.146) 13.514 7.521 ( 0.000 15.046 -0.375) 15.050 7.846 ( 0.000 2.605 5.536) 6.118 8.007 ( 0.000 0.306 -9.285) 9.290 8.657 ( 0.000 0.900 11.642) 11.677 8.880 ( 0.000 -3.607 -8.617) 9.341 9.090 ( 0.000 -1.841 2.196) 2.866 9.130 ( 0.000 -2.746 -1.031) 2.933 ======================= Grid point 120 (46/56) ======================= q-point: ( 0.17 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( 0.635 7.061 0.241) 7.094 1.079 ( -0.094 8.347 -0.834) 8.389 1.325 ( -4.411 3.290 1.296) 5.653 1.350 ( -3.653 5.745 -0.307) 6.815 1.414 ( -3.460 10.571 0.901) 11.159 1.423 ( -2.643 9.493 0.635) 9.875 1.451 ( -1.412 9.594 0.824) 9.732 1.514 ( -1.495 10.303 -3.654) 11.033 1.580 ( 0.986 5.973 -0.380) 6.066 1.590 ( 0.153 6.012 -0.796) 6.066 1.740 ( 0.740 2.119 3.388) 4.064 1.815 ( -1.538 3.130 -1.160) 3.676 1.838 ( -0.397 5.963 0.852) 6.037 1.880 ( -0.747 4.577 -0.790) 4.704 1.975 ( 0.718 3.268 -0.458) 3.378 1.989 ( 3.116 3.672 -1.429) 5.024 2.104 ( 6.097 4.169 2.179) 7.701 2.133 ( 1.860 4.287 2.113) 5.129 2.161 ( 3.584 3.228 0.674) 4.870 2.221 ( 0.422 0.891 1.301) 1.632 2.255 ( -0.789 3.230 -2.332) 4.061 2.295 ( 0.291 0.492 -3.856) 3.899 2.340 ( 0.969 1.345 2.355) 2.879 2.413 ( 1.327 1.012 -3.579) 3.949 2.587 ( 1.296 -2.409 2.028) 3.405 2.606 ( 2.194 -2.196 0.843) 3.217 2.653 ( -0.840 -3.795 0.924) 3.995 2.681 ( 0.111 -2.757 -1.244) 3.027 2.765 ( -2.264 -1.056 0.753) 2.609 2.772 ( -2.230 -0.692 0.245) 2.347 2.819 ( 1.671 3.437 0.747) 3.894 2.854 ( 2.122 0.730 -2.238) 3.169 2.943 ( 1.518 -2.966 0.447) 3.362 2.954 ( 2.181 -3.744 -0.473) 4.359 3.013 ( -0.214 6.973 1.367) 7.109 3.025 ( 0.750 6.691 0.484) 6.751 3.089 ( 2.251 7.486 0.457) 7.830 3.127 ( -0.245 2.638 -2.061) 3.356 3.177 ( -0.725 4.249 1.306) 4.503 3.194 ( -1.925 2.683 -0.395) 3.325 3.304 ( -0.392 4.567 -0.163) 4.586 3.312 ( -2.082 2.267 -1.003) 3.238 3.394 ( -0.712 2.755 1.881) 3.411 3.433 ( 0.211 1.542 -1.826) 2.399 3.533 ( 0.784 -0.358 2.665) 2.801 3.588 ( 0.062 -0.662 -2.225) 2.323 3.673 ( -1.100 2.321 0.838) 2.701 3.688 ( -1.223 2.358 -0.490) 2.701 5.608 ( 2.968 -24.579 0.994) 24.778 5.626 ( 0.036 -25.181 -0.486) 25.186 5.878 ( -2.969 -30.445 -0.017) 30.589 5.886 ( 0.781 -31.324 -0.711) 31.341 7.504 ( -0.779 12.327 0.993) 12.391 7.533 ( 1.352 13.091 -1.560) 13.253 7.837 ( -1.331 2.786 5.077) 5.942 7.983 ( -3.280 0.161 -8.192) 8.825 8.667 ( 1.398 2.036 9.080) 9.410 8.810 ( -4.986 -0.815 -3.347) 6.060 9.101 ( -0.647 -1.434 -0.161) 1.581 9.129 ( 0.195 -3.466 -1.916) 3.965 ======================= Grid point 121 (47/56) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( -0.375 10.633 -0.722) 10.664 1.079 ( -0.051 10.039 -1.558) 10.159 1.251 ( -2.744 7.882 1.450) 8.471 1.277 ( -3.383 8.467 -0.566) 9.135 1.346 ( -3.329 10.158 2.946) 11.088 1.359 ( -3.147 9.242 3.822) 10.485 1.416 ( -1.167 11.237 -1.499) 11.396 1.463 ( -2.786 10.738 -3.338) 11.584 1.604 ( 1.054 7.128 0.255) 7.210 1.615 ( 1.261 3.324 -0.221) 3.562 1.758 ( 0.733 3.515 1.279) 3.812 1.792 ( -0.644 1.851 -0.058) 1.961 1.862 ( 2.519 4.502 -0.929) 5.242 1.891 ( 2.016 2.270 -2.412) 3.877 2.001 ( 1.989 1.010 2.169) 3.112 2.040 ( 1.802 1.278 -0.188) 2.217 2.136 ( -1.861 3.250 -0.450) 3.772 2.154 ( -4.470 0.423 -0.790) 4.559 2.183 ( -0.457 -0.322 1.533) 1.631 2.218 ( 2.590 2.790 0.467) 3.835 2.287 ( 3.749 1.815 0.016) 4.165 2.325 ( 3.714 -1.854 -2.419) 4.804 2.387 ( 1.973 4.260 0.931) 4.786 2.439 ( 0.697 -1.083 -2.487) 2.801 2.611 ( 1.178 -1.872 1.327) 2.579 2.629 ( 0.094 -2.325 -0.329) 2.350 2.679 ( 3.978 -0.752 2.503) 4.760 2.701 ( -1.402 -2.450 0.213) 2.831 2.715 ( -3.241 -0.868 -0.065) 3.356 2.729 ( 1.338 -1.320 -0.998) 2.128 2.853 ( 1.537 6.416 1.448) 6.754 2.888 ( 1.385 4.906 -1.663) 5.362 2.970 ( 0.945 -0.018 1.895) 2.118 3.000 ( 1.918 -1.837 -0.799) 2.773 3.018 ( 0.415 2.697 1.348) 3.043 3.034 ( 0.533 4.576 0.283) 4.615 3.093 ( -2.352 -0.227 -0.077) 2.364 3.118 ( -1.135 2.231 -1.952) 3.174 3.152 ( -1.183 6.409 0.218) 6.521 3.173 ( -0.388 7.467 -1.156) 7.566 3.279 ( -0.460 1.059 1.316) 1.751 3.307 ( 0.279 3.273 -0.766) 3.373 3.388 ( 0.434 4.202 1.759) 4.576 3.433 ( -0.343 2.677 -2.142) 3.446 3.554 ( 1.408 0.105 1.805) 2.292 3.591 ( 0.346 0.627 -1.559) 1.716 3.642 ( -2.043 1.808 0.765) 2.833 3.656 ( -1.971 2.163 -0.536) 2.975 5.638 ( 1.403 -24.962 1.595) 25.052 5.675 ( 3.080 -26.507 -1.576) 26.732 5.817 ( -2.402 -28.736 2.765) 28.969 5.884 ( -1.398 -31.639 -2.986) 31.810 7.522 ( 3.319 9.606 1.844) 10.329 7.576 ( 3.023 9.377 -2.756) 10.230 7.785 ( -3.903 3.005 2.884) 5.708 7.865 ( -8.640 0.778 -4.321) 9.691 8.713 ( 2.944 4.098 4.968) 7.081 8.752 ( -0.847 2.919 1.348) 3.325 9.073 ( -1.575 -1.514 -0.455) 2.232 9.112 ( -2.197 -2.787 -3.457) 4.954 ======================= Grid point 122 (48/56) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( -0.595 14.548 -1.475) 14.635 1.069 ( 0.595 14.548 -1.475) 14.635 1.234 ( -1.046 4.386 -0.228) 4.515 1.234 ( 1.046 4.386 -0.228) 4.515 1.319 ( -0.761 11.210 5.098) 12.338 1.319 ( 0.761 11.210 5.098) 12.338 1.420 ( -1.508 11.016 -3.092) 11.540 1.420 ( 1.508 11.016 -3.092) 11.540 1.619 ( -0.515 6.856 0.844) 6.927 1.619 ( 0.515 6.856 0.844) 6.927 1.776 ( -1.021 1.803 -0.876) 2.249 1.776 ( 1.021 1.803 -0.876) 2.249 1.911 ( -1.260 3.028 -0.305) 3.294 1.911 ( 1.260 3.028 -0.305) 3.294 2.047 ( -2.632 0.321 1.706) 3.153 2.047 ( 2.632 0.321 1.706) 3.153 2.086 ( -1.362 0.984 -1.579) 2.306 2.086 ( 1.362 0.984 -1.579) 2.306 2.215 ( -1.964 1.547 -1.272) 2.805 2.215 ( 1.964 1.547 -1.272) 2.805 2.351 ( -2.020 -1.838 2.123) 3.459 2.351 ( 2.020 -1.838 2.123) 3.459 2.425 ( -2.034 1.155 -2.266) 3.256 2.425 ( 2.034 1.155 -2.266) 3.256 2.641 ( -0.640 -1.893 0.298) 2.020 2.641 ( 0.640 -1.893 0.298) 2.020 2.659 ( -0.160 -0.245 -0.222) 0.367 2.659 ( 0.160 -0.245 -0.222) 0.367 2.749 ( -1.900 -2.369 1.258) 3.287 2.749 ( 1.900 -2.369 1.258) 3.287 2.885 ( -1.826 7.131 0.906) 7.417 2.885 ( 1.826 7.131 0.906) 7.417 2.989 ( -1.545 3.769 1.181) 4.241 2.989 ( 1.545 3.769 1.181) 4.241 3.043 ( -2.252 0.322 0.069) 2.276 3.043 ( 2.252 0.322 0.069) 2.276 3.073 ( -2.531 -0.544 -1.567) 3.026 3.073 ( 2.531 -0.544 -1.567) 3.026 3.155 ( -0.888 6.750 -1.414) 6.953 3.155 ( 0.888 6.750 -1.414) 6.953 3.295 ( -1.353 2.238 1.701) 3.120 3.295 ( 1.353 2.238 1.701) 3.120 3.414 ( -1.685 4.191 -0.975) 4.621 3.414 ( 1.685 4.191 -0.975) 4.621 3.586 ( -1.665 0.941 0.469) 1.969 3.586 ( 1.665 0.941 0.469) 1.969 3.623 ( -1.091 1.533 -0.346) 1.913 3.623 ( 1.091 1.533 -0.346) 1.913 5.677 ( -2.231 -25.734 0.849) 25.844 5.677 ( 2.231 -25.734 0.849) 25.844 5.834 ( -3.278 -30.211 -0.905) 30.402 5.834 ( 3.278 -30.211 -0.905) 30.402 7.609 ( -2.623 7.533 -1.010) 8.041 7.609 ( 2.623 7.534 -1.010) 8.041 7.730 ( -1.395 2.659 0.123) 3.005 7.730 ( 1.395 2.659 0.123) 3.005 8.750 ( -0.528 4.730 3.265) 5.772 8.750 ( 0.528 4.730 3.265) 5.772 9.068 ( -1.477 -2.061 -2.373) 3.472 9.068 ( 1.477 -2.061 -2.373) 3.472 ======================= Grid point 126 (49/56) ======================= q-point: ( 0.00 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( 0.000 5.254 0.163) 5.257 1.187 ( 0.000 3.604 -0.044) 3.604 1.308 ( 0.000 -2.928 1.419) 3.254 1.339 ( 0.000 -2.937 -1.312) 3.216 1.581 ( 0.000 6.629 1.956) 6.912 1.611 ( 0.000 3.484 1.562) 3.818 1.627 ( 0.000 2.977 -0.829) 3.090 1.657 ( 0.000 8.383 -3.575) 9.113 1.748 ( 0.000 5.835 -1.001) 5.921 1.749 ( 0.000 7.568 -1.289) 7.677 1.848 ( 0.000 4.522 2.551) 5.192 1.851 ( 0.000 -2.040 3.201) 3.795 1.918 ( 0.000 2.892 -0.496) 2.934 1.978 ( 0.000 0.693 -4.793) 4.843 2.075 ( 0.000 8.685 4.830) 9.938 2.089 ( 0.000 1.737 0.363) 1.774 2.120 ( 0.000 1.871 -2.507) 3.128 2.146 ( 0.000 9.897 -1.618) 10.029 2.258 ( 0.000 3.321 1.143) 3.512 2.265 ( 0.000 1.446 2.491) 2.880 2.290 ( 0.000 4.805 -0.777) 4.867 2.318 ( 0.000 3.667 -1.616) 4.008 2.381 ( 0.000 -3.679 0.268) 3.688 2.390 ( 0.000 2.682 -1.494) 3.070 2.541 ( 0.000 -1.500 2.106) 2.586 2.543 ( 0.000 -0.530 1.664) 1.746 2.585 ( 0.000 -2.960 1.160) 3.179 2.600 ( 0.000 -4.574 -0.632) 4.617 2.715 ( 0.000 -5.107 -1.737) 5.394 2.717 ( 0.000 -5.211 -1.955) 5.566 2.835 ( 0.000 0.297 1.291) 1.325 2.854 ( 0.000 -0.739 -0.305) 0.799 2.896 ( 0.000 2.780 0.004) 2.780 2.899 ( 0.000 0.607 -0.375) 0.714 3.111 ( 0.000 2.122 1.630) 2.676 3.150 ( 0.000 0.742 -1.749) 1.900 3.162 ( 0.000 4.886 0.555) 4.918 3.179 ( 0.000 5.190 -1.288) 5.347 3.287 ( 0.000 5.683 2.394) 6.167 3.316 ( 0.000 5.965 -0.225) 5.969 3.332 ( 0.000 -2.020 -0.118) 2.024 3.344 ( 0.000 -0.236 -1.533) 1.552 3.463 ( 0.000 0.438 1.210) 1.286 3.475 ( 0.000 3.023 -0.212) 3.030 3.505 ( 0.000 -0.027 1.548) 1.548 3.553 ( 0.000 -2.256 -2.303) 3.223 3.725 ( 0.000 1.589 0.580) 1.691 3.734 ( 0.000 1.041 -0.118) 1.048 5.194 ( 0.000 -14.213 0.689) 14.230 5.210 ( 0.000 -15.593 -0.729) 15.610 5.345 ( 0.000 -22.018 0.878) 22.036 5.366 ( 0.000 -22.752 -0.885) 22.770 7.694 ( 0.000 5.020 0.296) 5.029 7.720 ( 0.000 4.810 -2.345) 5.351 7.899 ( 0.000 3.829 5.214) 6.469 8.004 ( 0.000 -0.658 -4.430) 4.478 8.746 ( 0.000 7.614 5.803) 9.573 8.867 ( 0.000 2.095 -4.758) 5.199 9.034 ( 0.000 -4.024 0.887) 4.121 9.053 ( 0.000 -5.579 -0.753) 5.629 ======================= Grid point 127 (50/56) ======================= q-point: ( 0.17 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( 0.869 5.719 0.591) 5.815 1.203 ( 1.726 4.752 -0.505) 5.081 1.322 ( 1.398 -1.662 1.425) 2.598 1.358 ( 1.603 -2.155 -1.744) 3.203 1.575 ( -2.496 6.093 3.105) 7.280 1.592 ( 0.393 5.728 1.756) 6.004 1.641 ( -0.354 3.648 -2.414) 4.389 1.653 ( -0.166 7.578 -2.791) 8.077 1.712 ( -2.174 6.049 0.640) 6.460 1.755 ( -0.061 7.490 -2.885) 8.026 1.806 ( -2.329 5.150 2.657) 6.245 1.853 ( -1.329 1.504 -1.174) 2.325 1.912 ( 0.621 1.736 2.244) 2.905 1.967 ( -1.317 3.205 -1.384) 3.731 2.056 ( -0.898 4.644 0.872) 4.810 2.078 ( -3.186 7.337 -1.036) 8.066 2.132 ( 2.716 -0.015 1.740) 3.226 2.176 ( 1.256 -1.503 -1.242) 2.320 2.225 ( -2.164 3.430 2.229) 4.628 2.229 ( -2.704 -1.101 1.987) 3.531 2.289 ( -0.127 3.293 -1.978) 3.843 2.321 ( -0.127 2.857 -3.067) 4.193 2.392 ( 0.916 -2.074 1.572) 2.759 2.435 ( 3.050 2.701 -2.560) 4.812 2.548 ( 1.023 -1.260 2.134) 2.680 2.569 ( 0.318 -1.997 0.722) 2.147 2.581 ( 2.199 -2.100 2.066) 3.676 2.616 ( 1.374 -2.959 -1.296) 3.511 2.699 ( 0.166 -3.196 0.542) 3.246 2.742 ( -0.344 -2.430 -3.331) 4.137 2.838 ( 1.704 -1.755 0.459) 2.489 2.848 ( 1.626 -2.351 -0.391) 2.885 2.934 ( 3.059 2.723 1.143) 4.252 2.954 ( 3.304 3.429 -0.240) 4.768 3.087 ( -2.058 1.278 0.770) 2.541 3.113 ( -2.240 0.807 -1.220) 2.675 3.160 ( -0.844 3.462 1.940) 4.057 3.204 ( 1.113 4.613 -1.975) 5.140 3.284 ( -2.983 -0.795 1.484) 3.425 3.304 ( -0.545 4.672 0.124) 4.705 3.308 ( -0.175 3.345 1.089) 3.522 3.354 ( 1.560 3.653 -2.327) 4.604 3.470 ( -0.537 3.107 0.140) 3.156 3.474 ( 0.402 1.681 -0.061) 1.730 3.525 ( 2.052 -0.440 1.870) 2.811 3.568 ( 1.636 -1.600 -1.891) 2.969 3.717 ( -0.796 1.934 0.606) 2.177 3.727 ( -0.772 1.475 -0.225) 1.680 5.204 ( 1.064 -15.190 0.379) 15.232 5.211 ( 0.155 -15.708 -0.230) 15.710 5.345 ( -0.138 -22.468 0.080) 22.468 5.349 ( -1.648 -22.222 -0.248) 22.285 7.672 ( -1.635 5.387 0.821) 5.689 7.708 ( -0.922 4.663 -2.702) 5.467 7.878 ( -2.279 2.298 4.574) 5.603 7.968 ( -3.931 -1.445 -3.682) 5.577 8.768 ( 2.287 7.518 4.310) 8.962 8.847 ( -1.151 4.210 -2.421) 4.991 9.046 ( -0.324 -4.488 -0.228) 4.506 9.053 ( 0.709 -4.707 -0.747) 4.819 ======================= Grid point 128 (51/56) ======================= q-point: ( 0.33 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( 3.370 6.733 0.985) 7.593 1.256 ( 3.907 7.187 -1.337) 8.289 1.350 ( 0.907 2.044 0.775) 2.367 1.379 ( -0.074 2.060 -1.927) 2.822 1.513 ( -3.365 6.146 3.174) 7.692 1.558 ( -5.461 8.986 -0.920) 10.555 1.606 ( -0.536 7.691 1.677) 7.890 1.641 ( -1.952 6.958 -0.935) 7.287 1.705 ( 1.740 6.162 1.251) 6.524 1.765 ( 1.443 6.428 -3.210) 7.328 1.788 ( 0.012 1.968 0.826) 2.134 1.829 ( -0.978 2.400 -2.438) 3.558 1.940 ( 2.248 2.234 1.429) 3.476 1.949 ( 0.309 5.024 0.867) 5.107 2.032 ( -1.091 2.194 0.389) 2.481 2.045 ( -0.812 -0.567 -0.077) 0.993 2.121 ( -3.983 -1.653 0.839) 4.393 2.148 ( -4.245 -1.454 -0.442) 4.509 2.197 ( -0.201 -0.445 2.814) 2.856 2.209 ( 0.576 -2.437 2.166) 3.311 2.294 ( 0.654 -0.853 -2.307) 2.545 2.328 ( 1.016 -0.801 -4.617) 4.795 2.402 ( 0.037 -0.964 1.346) 1.656 2.448 ( -1.593 -0.148 -2.351) 2.844 2.578 ( 1.612 -1.280 1.592) 2.602 2.600 ( 1.977 -0.563 -0.098) 2.058 2.627 ( 2.126 -2.404 0.913) 3.337 2.644 ( 1.131 -2.656 -1.136) 3.102 2.720 ( 1.835 2.807 0.346) 3.371 2.734 ( 1.269 1.961 -0.837) 2.482 2.890 ( 3.076 -1.601 1.155) 3.655 2.920 ( 5.009 -3.046 -1.420) 6.032 2.978 ( 0.977 2.749 1.383) 3.228 2.992 ( 0.059 2.767 1.537) 3.166 3.045 ( -2.285 -0.192 -0.141) 2.297 3.072 ( -1.931 -0.657 -1.495) 2.529 3.146 ( -0.192 4.269 2.178) 4.796 3.197 ( -1.755 3.236 -2.167) 4.272 3.230 ( -1.719 -0.003 1.106) 2.044 3.253 ( -2.988 0.947 -0.820) 3.240 3.348 ( 2.466 6.450 1.958) 7.177 3.389 ( 1.292 5.478 -1.481) 5.820 3.460 ( -0.130 2.543 -0.033) 2.546 3.475 ( -0.146 1.432 -1.143) 1.838 3.574 ( 3.001 1.448 1.866) 3.819 3.610 ( 2.535 0.733 -1.417) 2.995 3.692 ( -1.990 2.767 0.626) 3.465 3.703 ( -1.662 2.240 -0.332) 2.809 5.220 ( 0.852 -16.352 0.546) 16.383 5.232 ( 1.666 -17.324 -0.479) 17.410 5.311 ( -1.943 -21.157 0.919) 21.266 5.333 ( -1.209 -22.824 -0.966) 22.876 7.661 ( 1.035 4.912 1.173) 5.155 7.700 ( 0.410 3.660 -2.486) 4.444 7.816 ( -3.890 0.716 2.416) 4.635 7.860 ( -6.817 -1.025 -1.704) 7.101 8.824 ( 3.122 6.601 2.042) 7.582 8.846 ( 0.931 6.017 0.114) 6.090 9.030 ( -0.968 -3.139 0.104) 3.286 9.052 ( -1.034 -3.701 -1.703) 4.204 ======================= Grid point 129 (52/56) ======================= q-point: (-0.50 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.310 ( -4.235 5.683 0.830) 7.136 1.310 ( 4.235 5.683 0.830) 7.136 1.343 ( -3.748 9.028 -2.327) 10.048 1.343 ( 3.748 9.028 -2.327) 10.048 1.482 ( -0.882 5.942 1.976) 6.324 1.482 ( 0.882 5.942 1.976) 6.324 1.608 ( -1.003 7.958 0.759) 8.056 1.608 ( 1.003 7.958 0.759) 8.056 1.755 ( -2.659 5.484 0.507) 6.116 1.755 ( 2.659 5.484 0.507) 6.116 1.806 ( -1.694 2.555 -2.541) 3.982 1.806 ( 1.694 2.555 -2.541) 3.982 1.974 ( -0.465 3.845 0.516) 3.907 1.974 ( 0.465 3.845 0.516) 3.907 2.041 ( -2.495 -1.214 1.518) 3.163 2.041 ( 2.495 -1.214 1.518) 3.163 2.061 ( -3.277 -3.099 -0.260) 4.517 2.061 ( 3.277 -3.099 -0.260) 4.517 2.205 ( -0.681 -3.030 2.438) 3.948 2.205 ( 0.681 -3.030 2.438) 3.948 2.326 ( -1.652 -0.009 -3.526) 3.893 2.326 ( 1.652 -0.009 -3.526) 3.893 2.411 ( -1.492 -2.665 -1.255) 3.302 2.411 ( 1.492 -2.665 -1.255) 3.302 2.603 ( -0.998 -1.322 0.264) 1.677 2.603 ( 0.998 -1.322 0.264) 1.677 2.650 ( -0.348 -2.387 -0.393) 2.444 2.650 ( 0.348 -2.387 -0.393) 2.444 2.760 ( -0.702 5.811 1.033) 5.944 2.760 ( 0.702 5.811 1.033) 5.944 2.945 ( -2.751 0.033 2.737) 3.881 2.945 ( 2.751 0.033 2.737) 3.881 2.993 ( -0.881 -0.376 -1.185) 1.523 2.993 ( 0.881 -0.376 -1.185) 1.523 3.028 ( -2.782 -1.865 -0.799) 3.443 3.028 ( 2.782 -1.865 -0.799) 3.443 3.162 ( -1.647 4.719 -0.393) 5.014 3.162 ( 1.647 4.719 -0.393) 5.014 3.217 ( -0.540 0.633 0.146) 0.845 3.217 ( 0.540 0.633 0.146) 0.845 3.386 ( -1.368 5.800 0.976) 6.039 3.386 ( 1.368 5.800 0.976) 6.039 3.468 ( -0.615 1.431 -1.304) 2.031 3.468 ( 0.616 1.431 -1.304) 2.031 3.633 ( -2.534 3.213 0.717) 4.155 3.633 ( 2.534 3.213 0.717) 4.155 3.667 ( -1.727 2.236 -0.393) 2.852 3.667 ( 1.727 2.236 -0.393) 2.852 5.242 ( -1.033 -17.465 0.302) 17.498 5.242 ( 1.033 -17.465 0.302) 17.498 5.303 ( -1.425 -21.890 -0.285) 21.939 5.303 ( 1.425 -21.890 -0.285) 21.939 7.710 ( -2.104 3.321 -0.345) 3.946 7.710 ( 2.104 3.321 -0.345) 3.946 7.760 ( -0.540 0.451 0.106) 0.711 7.760 ( 0.540 0.451 0.106) 0.711 8.860 ( -0.220 5.907 1.229) 6.037 8.860 ( 0.220 5.907 1.229) 6.037 9.027 ( -0.929 -2.522 -1.006) 2.869 9.027 ( 0.929 -2.522 -1.006) 2.869 ======================= Grid point 133 (53/56) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( 0.000 -1.245 -0.025) 1.246 1.237 ( 0.000 1.245 -0.025) 1.246 1.285 ( 0.000 -2.110 -0.210) 2.121 1.285 ( 0.000 2.110 -0.210) 2.121 1.642 ( 0.000 -0.428 1.191) 1.266 1.642 ( 0.000 0.428 1.191) 1.266 1.703 ( 0.000 -4.834 1.762) 5.145 1.703 ( 0.000 4.834 1.762) 5.145 1.811 ( 0.000 -0.231 -0.951) 0.978 1.811 ( 0.000 0.231 -0.951) 0.978 1.864 ( 0.000 -2.640 -1.226) 2.911 1.864 ( 0.000 2.640 -1.226) 2.911 1.960 ( 0.000 -1.868 -2.633) 3.228 1.960 ( 0.000 1.868 -2.633) 3.228 2.118 ( 0.000 -1.236 -0.828) 1.488 2.118 ( 0.000 1.236 -0.828) 1.488 2.231 ( 0.000 -6.286 4.310) 7.622 2.231 ( 0.000 6.286 4.310) 7.622 2.275 ( 0.000 -0.057 -0.231) 0.237 2.275 ( 0.000 0.057 -0.231) 0.237 2.333 ( 0.000 -3.986 1.028) 4.117 2.333 ( 0.000 3.986 1.028) 4.117 2.429 ( 0.000 -0.767 -2.680) 2.787 2.429 ( 0.000 0.767 -2.680) 2.787 2.517 ( 0.000 -1.169 1.245) 1.708 2.517 ( 0.000 1.169 1.245) 1.708 2.555 ( 0.000 -0.168 1.053) 1.066 2.555 ( 0.000 0.168 1.053) 1.066 2.645 ( 0.000 -0.108 -2.250) 2.253 2.645 ( 0.000 0.108 -2.250) 2.253 2.837 ( 0.000 -0.330 0.099) 0.345 2.837 ( 0.000 0.330 0.099) 0.345 2.929 ( 0.000 -0.703 0.543) 0.888 2.929 ( 0.000 0.703 0.543) 0.888 3.139 ( 0.000 -1.125 -0.050) 1.126 3.139 ( 0.000 1.125 -0.050) 1.126 3.241 ( 0.000 -2.246 0.249) 2.259 3.241 ( 0.000 2.246 0.249) 2.259 3.287 ( 0.000 -2.074 -1.098) 2.347 3.287 ( 0.000 2.074 -1.098) 2.347 3.390 ( 0.000 -2.907 1.449) 3.248 3.390 ( 0.000 2.907 1.449) 3.248 3.466 ( 0.000 -3.174 -0.601) 3.230 3.466 ( 0.000 3.174 -0.601) 3.230 3.526 ( 0.000 -0.721 -0.237) 0.759 3.526 ( 0.000 0.721 -0.237) 0.759 3.742 ( 0.000 -0.173 0.193) 0.259 3.742 ( 0.000 0.173 0.193) 0.259 5.085 ( 0.000 -3.148 0.177) 3.153 5.085 ( 0.000 3.148 0.177) 3.153 5.091 ( 0.000 -4.046 -0.177) 4.050 5.091 ( 0.000 4.046 -0.177) 4.050 7.745 ( 0.000 -0.868 -0.788) 1.172 7.745 ( 0.000 0.868 -0.788) 1.172 7.972 ( 0.000 -2.868 0.712) 2.955 7.972 ( 0.000 2.868 0.712) 2.955 8.912 ( 0.000 -8.322 1.184) 8.406 8.912 ( 0.000 8.322 1.184) 8.406 8.943 ( 0.000 -4.674 -1.159) 4.815 8.943 ( 0.000 4.674 -1.159) 4.815 ======================= Grid point 135 (54/56) ======================= q-point: ( 0.17 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( 3.248 -1.099 0.008) 3.429 1.269 ( 3.248 1.100 0.008) 3.429 1.297 ( 1.412 -2.625 -0.037) 2.981 1.297 ( 1.412 2.625 -0.037) 2.981 1.631 ( -0.712 -1.961 0.732) 2.211 1.631 ( -0.712 1.961 0.732) 2.211 1.710 ( -0.046 -3.284 -0.418) 3.310 1.710 ( -0.046 3.284 -0.418) 3.310 1.798 ( -0.616 -2.680 0.495) 2.794 1.798 ( -0.616 2.680 0.495) 2.794 1.866 ( -0.292 -1.029 0.537) 1.197 1.866 ( -0.292 1.029 0.537) 1.197 1.965 ( 0.737 -2.518 -2.431) 3.577 1.965 ( 0.737 2.518 -2.431) 3.577 2.138 ( 0.981 -0.892 -0.048) 1.327 2.138 ( 0.981 0.892 -0.048) 1.327 2.169 ( -4.455 -4.987 2.212) 7.044 2.169 ( -4.455 4.987 2.212) 7.044 2.224 ( -4.326 -4.595 -1.982) 6.615 2.224 ( -4.326 4.595 -1.982) 6.615 2.325 ( -3.510 -0.799 2.709) 4.505 2.325 ( -3.510 0.800 2.709) 4.505 2.415 ( 1.303 -3.235 -2.120) 4.081 2.415 ( 1.303 3.235 -2.120) 4.081 2.539 ( 0.491 -0.245 1.624) 1.714 2.539 ( 0.491 0.245 1.624) 1.714 2.583 ( 3.299 -1.267 0.745) 3.611 2.583 ( 3.299 1.267 0.745) 3.611 2.693 ( 3.858 -2.416 -2.968) 5.434 2.693 ( 3.858 2.416 -2.968) 5.434 2.815 ( 0.213 -0.301 0.229) 0.434 2.815 ( 0.213 0.301 0.229) 0.434 2.986 ( 3.620 -1.001 0.923) 3.868 2.986 ( 3.620 1.001 0.923) 3.868 3.104 ( -2.875 -0.837 -0.571) 3.049 3.104 ( -2.875 0.837 -0.571) 3.049 3.228 ( -1.716 -3.233 2.293) 4.319 3.228 ( -1.716 3.233 2.293) 4.319 3.277 ( -0.939 -2.948 -2.159) 3.773 3.277 ( -0.939 2.948 -2.159) 3.773 3.409 ( 1.697 -2.661 0.581) 3.209 3.409 ( 1.697 2.661 0.581) 3.209 3.484 ( 0.940 -1.669 -0.036) 1.916 3.484 ( 0.940 1.669 -0.036) 1.916 3.536 ( 1.848 -1.072 -0.419) 2.177 3.536 ( 1.848 1.072 -0.419) 2.177 3.740 ( -0.274 -0.273 0.188) 0.430 3.740 ( -0.274 0.273 0.188) 0.430 5.082 ( -0.379 -3.233 0.089) 3.256 5.082 ( -0.380 3.233 0.089) 3.256 5.084 ( -0.517 -3.598 -0.071) 3.636 5.084 ( -0.517 3.598 -0.071) 3.636 7.733 ( -1.034 -1.223 -0.676) 1.739 7.733 ( -1.034 1.224 -0.676) 1.739 7.929 ( -4.177 -2.551 0.584) 4.929 7.929 ( -4.177 2.551 0.584) 4.929 8.923 ( 1.015 -7.301 1.023) 7.442 8.923 ( 1.015 7.302 1.023) 7.443 8.951 ( 0.719 -5.340 -0.980) 5.476 8.951 ( 0.719 5.340 -0.980) 5.476 ======================= Grid point 137 (55/56) ======================= q-point: ( 0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( 3.142 -3.929 0.227) 5.036 1.342 ( 3.142 3.929 0.227) 5.036 1.346 ( 4.124 -1.572 0.001) 4.414 1.346 ( 4.124 1.572 0.001) 4.414 1.622 ( -0.308 -4.896 -0.068) 4.907 1.622 ( -0.308 4.896 -0.068) 4.907 1.679 ( -2.975 -2.312 -1.635) 4.107 1.679 ( -2.975 2.313 -1.635) 4.107 1.804 ( 1.171 -3.193 0.846) 3.504 1.804 ( 1.171 3.193 0.846) 3.504 1.853 ( -0.744 -1.714 1.226) 2.235 1.853 ( -0.744 1.714 1.226) 2.235 1.987 ( 1.139 -2.039 -0.079) 2.337 1.987 ( 1.139 2.039 -0.079) 2.337 2.076 ( -4.876 -2.071 -0.414) 5.313 2.076 ( -4.876 2.071 -0.414) 5.313 2.099 ( -2.879 -2.250 1.000) 3.788 2.099 ( -2.879 2.250 1.000) 3.788 2.173 ( -3.541 -1.935 1.523) 4.313 2.173 ( -3.541 1.935 1.523) 4.313 2.288 ( 1.891 -0.437 -1.815) 2.657 2.288 ( 1.891 0.437 -1.815) 2.657 2.410 ( -1.986 -1.894 -1.584) 3.169 2.410 ( -1.986 1.894 -1.584) 3.169 2.574 ( 2.124 -1.059 0.921) 2.546 2.574 ( 2.124 1.059 0.921) 2.546 2.614 ( 0.078 -0.648 -0.041) 0.654 2.614 ( 0.078 0.648 -0.041) 0.654 2.786 ( 6.284 -0.344 -1.312) 6.428 2.786 ( 6.284 0.344 -1.312) 6.428 2.869 ( 4.433 -0.956 0.228) 4.541 2.869 ( 4.433 0.957 0.228) 4.541 3.010 ( -1.941 -0.658 2.048) 2.898 3.010 ( -1.941 0.658 2.048) 2.898 3.051 ( -2.764 -1.189 -1.341) 3.294 3.051 ( -2.764 1.189 -1.341) 3.294 3.199 ( -0.390 -1.467 1.709) 2.286 3.199 ( -0.390 1.467 1.709) 2.286 3.250 ( -1.750 -0.960 -1.140) 2.299 3.250 ( -1.750 0.960 -1.140) 2.299 3.442 ( 1.496 -2.088 -0.192) 2.576 3.442 ( 1.496 2.088 -0.192) 2.576 3.481 ( -0.746 -0.792 -0.076) 1.091 3.481 ( -0.746 0.792 -0.076) 1.091 3.604 ( 4.473 -1.354 -0.151) 4.676 3.604 ( 4.473 1.354 -0.151) 4.676 3.726 ( -1.373 -0.288 0.172) 1.413 3.726 ( -1.373 0.288 0.172) 1.413 5.071 ( -0.485 -0.556 -0.008) 0.737 5.071 ( -0.485 0.556 -0.008) 0.738 5.076 ( -0.481 -1.176 0.052) 1.272 5.076 ( -0.481 1.176 0.052) 1.272 7.721 ( 0.200 -1.295 -0.395) 1.368 7.721 ( 0.200 1.295 -0.395) 1.369 7.834 ( -5.196 -1.380 0.293) 5.384 7.834 ( -5.196 1.380 0.293) 5.384 8.945 ( 1.154 -4.947 0.590) 5.114 8.945 ( 1.154 4.948 0.590) 5.115 8.963 ( 0.365 -4.945 -0.524) 4.986 8.963 ( 0.365 4.945 -0.524) 4.986 ======================= Grid point 139 (56/56) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( -0.420 -2.653 0.204) 2.694 1.388 ( 0.350 -2.650 0.204) 2.681 1.388 ( -0.350 2.650 0.204) 2.681 1.388 ( 0.420 2.653 0.204) 2.694 1.628 ( -1.441 -6.476 -0.927) 6.699 1.628 ( 1.377 -6.473 -0.927) 6.682 1.628 ( -1.377 6.473 -0.927) 6.682 1.628 ( 1.441 6.476 -0.927) 6.699 1.834 ( -1.454 -3.453 0.637) 3.801 1.834 ( 1.298 -3.438 0.637) 3.730 1.834 ( -1.298 3.438 0.637) 3.730 1.834 ( 1.454 3.454 0.637) 3.801 2.006 ( -1.815 -1.021 0.170) 2.089 2.006 ( -0.222 -0.481 0.170) 0.556 2.006 ( 0.222 0.481 0.170) 0.556 2.006 ( 1.815 1.021 0.170) 2.089 2.102 ( -1.302 -7.031 1.850) 7.386 2.102 ( 0.333 -7.003 1.850) 7.251 2.102 ( -0.333 7.003 1.850) 7.251 2.102 ( 1.302 7.031 1.850) 7.386 2.353 ( -2.374 -2.486 -2.532) 4.270 2.353 ( -1.674 -2.340 -2.532) 3.833 2.353 ( 1.674 2.340 -2.532) 3.833 2.353 ( 2.374 2.486 -2.532) 4.270 2.603 ( -0.946 -1.454 -0.024) 1.735 2.603 ( 0.723 -1.421 -0.024) 1.595 2.603 ( -0.723 1.421 -0.024) 1.595 2.603 ( 0.946 1.454 -0.024) 1.735 2.906 ( -2.845 -6.277 1.449) 7.043 2.906 ( 0.214 -6.115 1.449) 6.288 2.906 ( -0.214 6.115 1.449) 6.288 2.906 ( 2.845 6.277 1.449) 7.043 2.982 ( -3.170 -1.163 -0.885) 3.491 2.982 ( -2.165 0.113 -0.885) 2.342 2.982 ( 2.165 -0.113 -0.885) 2.342 2.982 ( 3.170 1.163 -0.885) 3.491 3.217 ( -1.443 -0.953 0.295) 1.755 3.217 ( -0.469 -0.665 0.295) 0.866 3.217 ( 0.469 0.665 0.295) 0.866 3.217 ( 1.443 0.953 0.295) 1.755 3.465 ( -0.765 -1.996 -0.303) 2.159 3.465 ( 0.501 -1.975 -0.303) 2.060 3.465 ( -0.501 1.975 -0.303) 2.060 3.465 ( 0.765 1.996 -0.303) 2.159 3.682 ( -3.177 -0.981 0.084) 3.326 3.682 ( -2.498 0.026 0.084) 2.500 3.682 ( 2.498 -0.025 0.084) 2.500 3.682 ( 3.177 0.981 0.084) 3.326 5.068 ( -0.117 -1.178 0.026) 1.184 5.068 ( 0.097 -1.178 0.026) 1.182 5.068 ( -0.097 1.178 0.026) 1.182 5.068 ( 0.117 1.178 0.026) 1.184 7.752 ( -2.717 -0.971 -0.049) 2.885 7.752 ( -2.159 -0.513 -0.049) 2.220 7.752 ( 2.159 0.513 -0.049) 2.220 7.752 ( 2.717 0.971 -0.049) 2.886 8.961 ( -0.475 -4.310 0.035) 4.336 8.961 ( 0.460 -4.309 0.035) 4.334 8.961 ( -0.460 4.310 0.035) 4.334 8.961 ( 0.475 4.310 0.035) 4.336 =================== 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 3/12960 10.0 23.954 60.453 23.681 0.000 0.000 -0.000 3/12960 20.0 6.182 17.829 5.738 0.000 0.000 -0.000 3/12960 30.0 3.014 9.058 2.660 0.000 0.000 -0.000 3/12960 40.0 1.969 6.016 1.675 0.000 0.000 -0.000 3/12960 50.0 1.471 4.543 1.223 0.000 0.000 -0.000 3/12960 60.0 1.179 3.673 0.968 0.000 0.000 -0.000 3/12960 70.0 0.986 3.095 0.804 0.000 0.000 -0.000 3/12960 80.0 0.849 2.680 0.690 0.000 0.000 -0.000 3/12960 90.0 0.746 2.367 0.606 0.000 0.000 -0.000 3/12960 100.0 0.666 2.122 0.541 0.000 0.000 -0.000 3/12960 110.0 0.602 1.923 0.490 0.000 0.000 -0.000 3/12960 120.0 0.550 1.760 0.448 0.000 0.000 -0.000 3/12960 130.0 0.506 1.623 0.414 0.000 0.000 -0.000 3/12960 140.0 0.469 1.505 0.384 0.000 0.000 -0.000 3/12960 150.0 0.437 1.404 0.359 0.000 0.000 -0.000 3/12960 160.0 0.409 1.316 0.336 0.000 0.000 -0.000 3/12960 170.0 0.385 1.238 0.317 0.000 0.000 -0.000 3/12960 180.0 0.363 1.170 0.300 0.000 0.000 -0.000 3/12960 190.0 0.344 1.108 0.284 0.000 0.000 -0.000 3/12960 200.0 0.326 1.053 0.270 0.000 0.000 -0.000 3/12960 210.0 0.311 1.002 0.258 0.000 0.000 -0.000 3/12960 220.0 0.297 0.957 0.246 0.000 0.000 -0.000 3/12960 230.0 0.284 0.915 0.236 0.000 0.000 -0.000 3/12960 240.0 0.272 0.877 0.226 0.000 0.000 -0.000 3/12960 250.0 0.261 0.842 0.217 0.000 0.000 -0.000 3/12960 260.0 0.251 0.810 0.209 0.000 0.000 -0.000 3/12960 270.0 0.241 0.780 0.201 0.000 0.000 -0.000 3/12960 280.0 0.233 0.752 0.194 0.000 0.000 -0.000 3/12960 290.0 0.225 0.726 0.188 0.000 0.000 -0.000 3/12960 300.0 0.217 0.702 0.182 0.000 0.000 -0.000 3/12960 310.0 0.210 0.680 0.176 0.000 0.000 -0.000 3/12960 320.0 0.204 0.658 0.170 0.000 0.000 -0.000 3/12960 330.0 0.198 0.639 0.165 0.000 0.000 -0.000 3/12960 340.0 0.192 0.620 0.160 0.000 0.000 -0.000 3/12960 350.0 0.186 0.602 0.156 0.000 0.000 -0.000 3/12960 360.0 0.181 0.586 0.152 0.000 0.000 -0.000 3/12960 370.0 0.176 0.570 0.148 0.000 0.000 -0.000 3/12960 380.0 0.172 0.555 0.144 0.000 0.000 -0.000 3/12960 390.0 0.167 0.541 0.140 0.000 0.000 -0.000 3/12960 400.0 0.163 0.527 0.137 0.000 0.000 -0.000 3/12960 410.0 0.159 0.514 0.133 0.000 0.000 -0.000 3/12960 420.0 0.155 0.502 0.130 0.000 0.000 -0.000 3/12960 430.0 0.152 0.490 0.127 0.000 0.000 -0.000 3/12960 440.0 0.148 0.479 0.124 0.000 0.000 -0.000 3/12960 450.0 0.145 0.469 0.122 0.000 0.000 -0.000 3/12960 460.0 0.142 0.459 0.119 0.000 0.000 -0.000 3/12960 470.0 0.139 0.449 0.117 0.000 0.000 -0.000 3/12960 480.0 0.136 0.439 0.114 0.000 0.000 -0.000 3/12960 490.0 0.133 0.431 0.112 0.000 0.000 -0.000 3/12960 500.0 0.130 0.422 0.110 0.000 0.000 -0.000 3/12960 510.0 0.128 0.414 0.107 0.000 0.000 -0.000 3/12960 520.0 0.125 0.406 0.105 0.000 0.000 -0.000 3/12960 530.0 0.123 0.398 0.103 0.000 0.000 -0.000 3/12960 540.0 0.121 0.391 0.102 0.000 0.000 -0.000 3/12960 550.0 0.119 0.384 0.100 0.000 0.000 -0.000 3/12960 560.0 0.117 0.377 0.098 0.000 0.000 -0.000 3/12960 570.0 0.114 0.370 0.096 0.000 0.000 -0.000 3/12960 580.0 0.112 0.364 0.095 0.000 0.000 -0.000 3/12960 590.0 0.111 0.358 0.093 0.000 0.000 -0.000 3/12960 600.0 0.109 0.352 0.091 0.000 0.000 -0.000 3/12960 610.0 0.107 0.346 0.090 0.000 0.000 -0.000 3/12960 620.0 0.105 0.340 0.088 0.000 0.000 -0.000 3/12960 630.0 0.104 0.335 0.087 0.000 0.000 -0.000 3/12960 640.0 0.102 0.330 0.086 0.000 0.000 -0.000 3/12960 650.0 0.100 0.325 0.084 0.000 0.000 -0.000 3/12960 660.0 0.099 0.320 0.083 0.000 0.000 -0.000 3/12960 670.0 0.097 0.315 0.082 0.000 0.000 -0.000 3/12960 680.0 0.096 0.310 0.081 0.000 0.000 -0.000 3/12960 690.0 0.095 0.306 0.080 0.000 0.000 -0.000 3/12960 700.0 0.093 0.302 0.078 0.000 0.000 -0.000 3/12960 710.0 0.092 0.297 0.077 0.000 0.000 -0.000 3/12960 720.0 0.091 0.293 0.076 0.000 0.000 -0.000 3/12960 730.0 0.089 0.289 0.075 0.000 0.000 -0.000 3/12960 740.0 0.088 0.285 0.074 0.000 0.000 -0.000 3/12960 750.0 0.087 0.281 0.073 0.000 0.000 -0.000 3/12960 760.0 0.086 0.278 0.072 0.000 0.000 -0.000 3/12960 770.0 0.085 0.274 0.071 0.000 0.000 -0.000 3/12960 780.0 0.084 0.271 0.070 0.000 0.000 -0.000 3/12960 790.0 0.083 0.267 0.070 0.000 0.000 -0.000 3/12960 800.0 0.082 0.264 0.069 0.000 0.000 -0.000 3/12960 810.0 0.081 0.261 0.068 0.000 0.000 -0.000 3/12960 820.0 0.080 0.258 0.067 0.000 0.000 -0.000 3/12960 830.0 0.079 0.254 0.066 0.000 0.000 -0.000 3/12960 840.0 0.078 0.251 0.065 0.000 0.000 -0.000 3/12960 850.0 0.077 0.248 0.065 0.000 0.000 -0.000 3/12960 860.0 0.076 0.246 0.064 0.000 0.000 -0.000 3/12960 870.0 0.075 0.243 0.063 0.000 0.000 -0.000 3/12960 880.0 0.074 0.240 0.062 0.000 0.000 -0.000 3/12960 890.0 0.073 0.237 0.062 0.000 0.000 -0.000 3/12960 900.0 0.073 0.235 0.061 0.000 0.000 -0.000 3/12960 910.0 0.072 0.232 0.060 0.000 0.000 -0.000 3/12960 920.0 0.071 0.230 0.060 0.000 0.000 -0.000 3/12960 930.0 0.070 0.227 0.059 0.000 0.000 -0.000 3/12960 940.0 0.069 0.225 0.058 0.000 0.000 -0.000 3/12960 950.0 0.069 0.222 0.058 0.000 0.000 -0.000 3/12960 960.0 0.068 0.220 0.057 0.000 0.000 -0.000 3/12960 970.0 0.067 0.218 0.057 0.000 0.000 -0.000 3/12960 980.0 0.067 0.216 0.056 0.000 0.000 -0.000 3/12960 990.0 0.066 0.213 0.056 0.000 0.000 -0.000 3/12960 1000.0 0.065 0.211 0.055 0.000 0.000 -0.000 3/12960 Thermal conductivity related properties were written into "kappa-m6123.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:45:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|