----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:08:04]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.755219690000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.607085619999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.332801859999998 Atomic positions (fractional): *1 K 0.98564712227809 0.75000000000000 0.18280912971873 39.098 2 K 0.01435287772191 0.25000000000000 0.81719087028127 39.098 3 K 0.48564712227809 0.75000000000000 0.31719087028127 39.098 4 K 0.51435287772191 0.25000000000000 0.68280912971873 39.098 *5 Na 0.85423334835722 0.75000000000000 0.57437106150323 22.990 6 Na 0.14576665164278 0.25000000000000 0.42562893849677 22.990 7 Na 0.35423334835722 0.75000000000000 0.92562893849677 22.990 8 Na 0.64576665164278 0.25000000000000 0.07437106150323 22.990 *9 S 0.71880174741483 0.75000000000000 0.89316919605113 32.065 10 S 0.28119825258517 0.25000000000000 0.10683080394887 32.065 11 S 0.21880174741483 0.75000000000000 0.60683080394887 32.065 12 S 0.78119825258517 0.25000000000000 0.39316919605113 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.755219690000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.607085619999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.332801859999998 Atomic positions (fractional): *1 K 0.98564712227809 0.75000000000000 0.18280912971873 39.098 > 1 2 K 0.01435287772191 0.25000000000000 0.81719087028127 39.098 > 2 3 K 0.48564712227809 0.75000000000000 0.31719087028127 39.098 > 3 4 K 0.51435287772191 0.25000000000000 0.68280912971873 39.098 > 4 *5 Na 0.85423334835722 0.75000000000000 0.57437106150323 22.990 > 5 6 Na 0.14576665164278 0.25000000000000 0.42562893849677 22.990 > 6 7 Na 0.35423334835722 0.75000000000000 0.92562893849677 22.990 > 7 8 Na 0.64576665164278 0.25000000000000 0.07437106150323 22.990 > 8 *9 S 0.71880174741483 0.75000000000000 0.89316919605113 32.065 > 9 10 S 0.28119825258517 0.25000000000000 0.10683080394887 32.065 > 10 11 S 0.21880174741483 0.75000000000000 0.60683080394887 32.065 > 11 12 S 0.78119825258517 0.25000000000000 0.39316919605113 32.065 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.510439379999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.821256859999998 0.000000000000000 c 0.000000000000000 0.000000000000000 16.665603719999996 Atomic positions (fractional): *1 K 0.49282356113905 0.25000000000000 0.09140456485937 39.098 > 1 2 K 0.99282356113905 0.25000000000000 0.09140456485937 39.098 > 1 3 K 0.49282356113905 0.58333333333333 0.09140456485937 39.098 > 1 4 K 0.99282356113905 0.58333333333333 0.09140456485937 39.098 > 1 5 K 0.49282356113905 0.91666666666667 0.09140456485937 39.098 > 1 6 K 0.99282356113905 0.91666666666667 0.09140456485937 39.098 > 1 7 K 0.49282356113905 0.25000000000000 0.59140456485937 39.098 > 1 8 K 0.99282356113905 0.25000000000000 0.59140456485937 39.098 > 1 9 K 0.49282356113905 0.58333333333333 0.59140456485937 39.098 > 1 10 K 0.99282356113905 0.58333333333333 0.59140456485937 39.098 > 1 11 K 0.49282356113905 0.91666666666667 0.59140456485937 39.098 > 1 12 K 0.99282356113905 0.91666666666667 0.59140456485937 39.098 > 1 13 K 0.00717643886096 0.08333333333333 0.40859543514063 39.098 > 2 14 K 0.50717643886095 0.08333333333333 0.40859543514063 39.098 > 2 15 K 0.00717643886096 0.41666666666667 0.40859543514063 39.098 > 2 16 K 0.50717643886095 0.41666666666667 0.40859543514063 39.098 > 2 17 K 0.00717643886096 0.75000000000000 0.40859543514063 39.098 > 2 18 K 0.50717643886095 0.75000000000000 0.40859543514063 39.098 > 2 19 K 0.00717643886096 0.08333333333333 0.90859543514063 39.098 > 2 20 K 0.50717643886095 0.08333333333333 0.90859543514063 39.098 > 2 21 K 0.00717643886096 0.41666666666667 0.90859543514063 39.098 > 2 22 K 0.50717643886095 0.41666666666667 0.90859543514063 39.098 > 2 23 K 0.00717643886096 0.75000000000000 0.90859543514063 39.098 > 2 24 K 0.50717643886095 0.75000000000000 0.90859543514063 39.098 > 2 25 K 0.24282356113904 0.25000000000000 0.15859543514063 39.098 > 3 26 K 0.74282356113905 0.25000000000000 0.15859543514063 39.098 > 3 27 K 0.24282356113904 0.58333333333333 0.15859543514063 39.098 > 3 28 K 0.74282356113905 0.58333333333333 0.15859543514063 39.098 > 3 29 K 0.24282356113904 0.91666666666667 0.15859543514063 39.098 > 3 30 K 0.74282356113905 0.91666666666667 0.15859543514063 39.098 > 3 31 K 0.24282356113904 0.25000000000000 0.65859543514063 39.098 > 3 32 K 0.74282356113905 0.25000000000000 0.65859543514063 39.098 > 3 33 K 0.24282356113904 0.58333333333333 0.65859543514063 39.098 > 3 34 K 0.74282356113905 0.58333333333333 0.65859543514063 39.098 > 3 35 K 0.24282356113904 0.91666666666667 0.65859543514063 39.098 > 3 36 K 0.74282356113905 0.91666666666667 0.65859543514063 39.098 > 3 37 K 0.25717643886095 0.08333333333333 0.34140456485937 39.098 > 4 38 K 0.75717643886095 0.08333333333333 0.34140456485937 39.098 > 4 39 K 0.25717643886095 0.41666666666667 0.34140456485937 39.098 > 4 40 K 0.75717643886095 0.41666666666667 0.34140456485937 39.098 > 4 41 K 0.25717643886095 0.75000000000000 0.34140456485937 39.098 > 4 42 K 0.75717643886095 0.75000000000000 0.34140456485937 39.098 > 4 43 K 0.25717643886095 0.08333333333333 0.84140456485937 39.098 > 4 44 K 0.75717643886095 0.08333333333333 0.84140456485937 39.098 > 4 45 K 0.25717643886095 0.41666666666667 0.84140456485937 39.098 > 4 46 K 0.75717643886095 0.41666666666667 0.84140456485937 39.098 > 4 47 K 0.25717643886095 0.75000000000000 0.84140456485937 39.098 > 4 48 K 0.75717643886095 0.75000000000000 0.84140456485937 39.098 > 4 *49 Na 0.42711667417861 0.25000000000000 0.28718553075162 22.990 > 5 50 Na 0.92711667417861 0.25000000000000 0.28718553075162 22.990 > 5 51 Na 0.42711667417861 0.58333333333333 0.28718553075162 22.990 > 5 52 Na 0.92711667417861 0.58333333333333 0.28718553075162 22.990 > 5 53 Na 0.42711667417861 0.91666666666667 0.28718553075162 22.990 > 5 54 Na 0.92711667417861 0.91666666666667 0.28718553075162 22.990 > 5 55 Na 0.42711667417861 0.25000000000000 0.78718553075162 22.990 > 5 56 Na 0.92711667417861 0.25000000000000 0.78718553075162 22.990 > 5 57 Na 0.42711667417861 0.58333333333333 0.78718553075162 22.990 > 5 58 Na 0.92711667417861 0.58333333333333 0.78718553075162 22.990 > 5 59 Na 0.42711667417861 0.91666666666667 0.78718553075162 22.990 > 5 60 Na 0.92711667417861 0.91666666666667 0.78718553075162 22.990 > 5 61 Na 0.07288332582139 0.08333333333333 0.21281446924838 22.990 > 6 62 Na 0.57288332582139 0.08333333333333 0.21281446924838 22.990 > 6 63 Na 0.07288332582139 0.41666666666667 0.21281446924838 22.990 > 6 64 Na 0.57288332582139 0.41666666666667 0.21281446924838 22.990 > 6 65 Na 0.07288332582139 0.75000000000000 0.21281446924838 22.990 > 6 66 Na 0.57288332582139 0.75000000000000 0.21281446924838 22.990 > 6 67 Na 0.07288332582139 0.08333333333333 0.71281446924838 22.990 > 6 68 Na 0.57288332582139 0.08333333333333 0.71281446924838 22.990 > 6 69 Na 0.07288332582139 0.41666666666667 0.71281446924838 22.990 > 6 70 Na 0.57288332582139 0.41666666666667 0.71281446924838 22.990 > 6 71 Na 0.07288332582139 0.75000000000000 0.71281446924838 22.990 > 6 72 Na 0.57288332582139 0.75000000000000 0.71281446924838 22.990 > 6 73 Na 0.17711667417861 0.25000000000000 0.46281446924838 22.990 > 7 74 Na 0.67711667417861 0.25000000000000 0.46281446924838 22.990 > 7 75 Na 0.17711667417861 0.58333333333333 0.46281446924838 22.990 > 7 76 Na 0.67711667417861 0.58333333333333 0.46281446924838 22.990 > 7 77 Na 0.17711667417861 0.91666666666667 0.46281446924838 22.990 > 7 78 Na 0.67711667417861 0.91666666666667 0.46281446924838 22.990 > 7 79 Na 0.17711667417861 0.25000000000000 0.96281446924838 22.990 > 7 80 Na 0.67711667417861 0.25000000000000 0.96281446924838 22.990 > 7 81 Na 0.17711667417861 0.58333333333333 0.96281446924838 22.990 > 7 82 Na 0.67711667417861 0.58333333333333 0.96281446924838 22.990 > 7 83 Na 0.17711667417861 0.91666666666667 0.96281446924838 22.990 > 7 84 Na 0.67711667417861 0.91666666666667 0.96281446924838 22.990 > 7 85 Na 0.32288332582139 0.08333333333333 0.03718553075162 22.990 > 8 86 Na 0.82288332582139 0.08333333333333 0.03718553075162 22.990 > 8 87 Na 0.32288332582139 0.41666666666667 0.03718553075162 22.990 > 8 88 Na 0.82288332582139 0.41666666666667 0.03718553075162 22.990 > 8 89 Na 0.32288332582139 0.75000000000000 0.03718553075162 22.990 > 8 90 Na 0.82288332582139 0.75000000000000 0.03718553075162 22.990 > 8 91 Na 0.32288332582139 0.08333333333333 0.53718553075162 22.990 > 8 92 Na 0.82288332582139 0.08333333333333 0.53718553075162 22.990 > 8 93 Na 0.32288332582139 0.41666666666667 0.53718553075162 22.990 > 8 94 Na 0.82288332582139 0.41666666666667 0.53718553075162 22.990 > 8 95 Na 0.32288332582139 0.75000000000000 0.53718553075162 22.990 > 8 96 Na 0.82288332582139 0.75000000000000 0.53718553075162 22.990 > 8 *97 S 0.35940087370741 0.25000000000000 0.44658459802556 32.065 > 9 98 S 0.85940087370741 0.25000000000000 0.44658459802556 32.065 > 9 99 S 0.35940087370741 0.58333333333333 0.44658459802556 32.065 > 9 100 S 0.85940087370741 0.58333333333333 0.44658459802556 32.065 > 9 101 S 0.35940087370741 0.91666666666667 0.44658459802556 32.065 > 9 102 S 0.85940087370741 0.91666666666667 0.44658459802556 32.065 > 9 103 S 0.35940087370741 0.25000000000000 0.94658459802556 32.065 > 9 104 S 0.85940087370741 0.25000000000000 0.94658459802556 32.065 > 9 105 S 0.35940087370741 0.58333333333333 0.94658459802556 32.065 > 9 106 S 0.85940087370741 0.58333333333333 0.94658459802556 32.065 > 9 107 S 0.35940087370741 0.91666666666667 0.94658459802556 32.065 > 9 108 S 0.85940087370741 0.91666666666667 0.94658459802556 32.065 > 9 109 S 0.14059912629259 0.08333333333333 0.05341540197443 32.065 > 10 110 S 0.64059912629259 0.08333333333333 0.05341540197443 32.065 > 10 111 S 0.14059912629259 0.41666666666667 0.05341540197443 32.065 > 10 112 S 0.64059912629259 0.41666666666667 0.05341540197443 32.065 > 10 113 S 0.14059912629259 0.75000000000000 0.05341540197443 32.065 > 10 114 S 0.64059912629259 0.75000000000000 0.05341540197443 32.065 > 10 115 S 0.14059912629259 0.08333333333333 0.55341540197443 32.065 > 10 116 S 0.64059912629259 0.08333333333333 0.55341540197443 32.065 > 10 117 S 0.14059912629259 0.41666666666667 0.55341540197443 32.065 > 10 118 S 0.64059912629259 0.41666666666667 0.55341540197443 32.065 > 10 119 S 0.14059912629259 0.75000000000000 0.55341540197443 32.065 > 10 120 S 0.64059912629259 0.75000000000000 0.55341540197443 32.065 > 10 121 S 0.10940087370741 0.25000000000000 0.30341540197444 32.065 > 11 122 S 0.60940087370741 0.25000000000000 0.30341540197444 32.065 > 11 123 S 0.10940087370741 0.58333333333333 0.30341540197444 32.065 > 11 124 S 0.60940087370741 0.58333333333333 0.30341540197444 32.065 > 11 125 S 0.10940087370741 0.91666666666667 0.30341540197444 32.065 > 11 126 S 0.60940087370741 0.91666666666667 0.30341540197444 32.065 > 11 127 S 0.10940087370741 0.25000000000000 0.80341540197444 32.065 > 11 128 S 0.60940087370741 0.25000000000000 0.80341540197444 32.065 > 11 129 S 0.10940087370741 0.58333333333333 0.80341540197444 32.065 > 11 130 S 0.60940087370741 0.58333333333333 0.80341540197444 32.065 > 11 131 S 0.10940087370741 0.91666666666667 0.80341540197444 32.065 > 11 132 S 0.60940087370741 0.91666666666667 0.80341540197444 32.065 > 11 133 S 0.39059912629259 0.08333333333333 0.19658459802556 32.065 > 12 134 S 0.89059912629259 0.08333333333333 0.19658459802556 32.065 > 12 135 S 0.39059912629259 0.41666666666667 0.19658459802556 32.065 > 12 136 S 0.89059912629259 0.41666666666667 0.19658459802556 32.065 > 12 137 S 0.39059912629259 0.75000000000000 0.19658459802556 32.065 > 12 138 S 0.89059912629259 0.75000000000000 0.19658459802556 32.065 > 12 139 S 0.39059912629259 0.08333333333333 0.69658459802556 32.065 > 12 140 S 0.89059912629259 0.08333333333333 0.69658459802556 32.065 > 12 141 S 0.39059912629259 0.41666666666667 0.69658459802556 32.065 > 12 142 S 0.89059912629259 0.41666666666667 0.69658459802556 32.065 > 12 143 S 0.39059912629259 0.75000000000000 0.69658459802556 32.065 > 12 144 S 0.89059912629259 0.75000000000000 0.69658459802556 32.065 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7128155 0.0000000 0.0000000 0.0000000 3.7484163 0.0000000 0.0000000 0.0000000 3.7761804 -------------------------- Born effective charges -------------------------- 1 K 1.0993028 0.0000000 0.0005989 0.0000000 1.0905720 0.0000000 -0.0240886 0.0000000 1.0604843 2 K 1.0993028 0.0000000 0.0005989 0.0000000 1.0905720 0.0000000 -0.0240886 0.0000000 1.0604843 3 K 1.0993028 0.0000000 -0.0005989 0.0000000 1.0905720 0.0000000 0.0240886 0.0000000 1.0604843 4 K 1.0993028 0.0000000 -0.0005989 0.0000000 1.0905720 0.0000000 0.0240886 0.0000000 1.0604843 5 Na 0.9447702 0.0000000 -0.0410172 0.0000000 0.9840170 0.0000000 -0.0242528 0.0000000 0.9984120 6 Na 0.9447702 0.0000000 -0.0410172 0.0000000 0.9840170 0.0000000 -0.0242528 0.0000000 0.9984120 7 Na 0.9447702 0.0000000 0.0410172 0.0000000 0.9840170 0.0000000 0.0242528 0.0000000 0.9984120 8 Na 0.9447702 0.0000000 0.0410172 0.0000000 0.9840170 0.0000000 0.0242528 0.0000000 0.9984120 9 S -2.0440731 0.0000000 0.0330333 0.0000000 -2.0745891 0.0000000 0.0785379 0.0000000 -2.0588963 10 S -2.0440731 0.0000000 0.0330333 0.0000000 -2.0745891 0.0000000 0.0785379 0.0000000 -2.0588963 11 S -2.0440731 0.0000000 -0.0330333 0.0000000 -2.0745891 0.0000000 -0.0785379 0.0000000 -2.0588963 12 S -2.0440731 0.0000000 -0.0330333 0.0000000 -2.0745891 0.0000000 -0.0785379 0.0000000 -2.0588963 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1080 Number of blocks in projector: 1080 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: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (1080, 1065), data: False |-- (144, 144), data: True |-- (144, 144), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (288, 282), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 240 - Time: 1.733 Solver_block: 200 / 240 - Time: 1.753 Solver_block: 240 / 240 - Time: 0.780 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.342 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1080 Number of blocks in projector: 1080 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: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (1080, 1065), data: False |-- (144, 144), data: True |-- (144, 144), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (288, 282), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:08:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:08:31]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.755219690000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.607085619999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.332801859999998 Atomic positions (fractional): 1 K 0.98564712227809 0.75000000000000 0.18280912971873 39.098 2 K 0.01435287772191 0.25000000000000 0.81719087028127 39.098 3 K 0.48564712227809 0.75000000000000 0.31719087028127 39.098 4 K 0.51435287772191 0.25000000000000 0.68280912971873 39.098 5 Na 0.85423334835722 0.75000000000000 0.57437106150323 22.990 6 Na 0.14576665164278 0.25000000000000 0.42562893849677 22.990 7 Na 0.35423334835722 0.75000000000000 0.92562893849677 22.990 8 Na 0.64576665164278 0.25000000000000 0.07437106150323 22.990 9 S 0.71880174741483 0.75000000000000 0.89316919605113 32.065 10 S 0.28119825258517 0.25000000000000 0.10683080394887 32.065 11 S 0.21880174741483 0.75000000000000 0.60683080394887 32.065 12 S 0.78119825258517 0.25000000000000 0.39316919605113 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.510439379999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.821256859999998 0.000000000000000 c 0.000000000000000 0.000000000000000 16.665603719999996 Atomic positions (fractional): 1 K 0.49282356113905 0.25000000000000 0.09140456485937 39.098 > 1 2 K 0.99282356113905 0.25000000000000 0.09140456485937 39.098 > 1 3 K 0.49282356113905 0.58333333333333 0.09140456485937 39.098 > 1 4 K 0.99282356113905 0.58333333333333 0.09140456485937 39.098 > 1 5 K 0.49282356113905 0.91666666666667 0.09140456485937 39.098 > 1 6 K 0.99282356113905 0.91666666666667 0.09140456485937 39.098 > 1 7 K 0.49282356113905 0.25000000000000 0.59140456485937 39.098 > 1 8 K 0.99282356113905 0.25000000000000 0.59140456485937 39.098 > 1 9 K 0.49282356113905 0.58333333333333 0.59140456485937 39.098 > 1 10 K 0.99282356113905 0.58333333333333 0.59140456485937 39.098 > 1 11 K 0.49282356113905 0.91666666666667 0.59140456485937 39.098 > 1 12 K 0.99282356113905 0.91666666666667 0.59140456485937 39.098 > 1 13 K 0.00717643886096 0.08333333333333 0.40859543514063 39.098 > 13 14 K 0.50717643886095 0.08333333333333 0.40859543514063 39.098 > 13 15 K 0.00717643886096 0.41666666666667 0.40859543514063 39.098 > 13 16 K 0.50717643886095 0.41666666666667 0.40859543514063 39.098 > 13 17 K 0.00717643886096 0.75000000000000 0.40859543514063 39.098 > 13 18 K 0.50717643886095 0.75000000000000 0.40859543514063 39.098 > 13 19 K 0.00717643886096 0.08333333333333 0.90859543514063 39.098 > 13 20 K 0.50717643886095 0.08333333333333 0.90859543514063 39.098 > 13 21 K 0.00717643886096 0.41666666666667 0.90859543514063 39.098 > 13 22 K 0.50717643886095 0.41666666666667 0.90859543514063 39.098 > 13 23 K 0.00717643886096 0.75000000000000 0.90859543514063 39.098 > 13 24 K 0.50717643886095 0.75000000000000 0.90859543514063 39.098 > 13 25 K 0.24282356113904 0.25000000000000 0.15859543514063 39.098 > 25 26 K 0.74282356113905 0.25000000000000 0.15859543514063 39.098 > 25 27 K 0.24282356113904 0.58333333333333 0.15859543514063 39.098 > 25 28 K 0.74282356113905 0.58333333333333 0.15859543514063 39.098 > 25 29 K 0.24282356113904 0.91666666666667 0.15859543514063 39.098 > 25 30 K 0.74282356113905 0.91666666666667 0.15859543514063 39.098 > 25 31 K 0.24282356113904 0.25000000000000 0.65859543514063 39.098 > 25 32 K 0.74282356113905 0.25000000000000 0.65859543514063 39.098 > 25 33 K 0.24282356113904 0.58333333333333 0.65859543514063 39.098 > 25 34 K 0.74282356113905 0.58333333333333 0.65859543514063 39.098 > 25 35 K 0.24282356113904 0.91666666666667 0.65859543514063 39.098 > 25 36 K 0.74282356113905 0.91666666666667 0.65859543514063 39.098 > 25 37 K 0.25717643886095 0.08333333333333 0.34140456485937 39.098 > 37 38 K 0.75717643886095 0.08333333333333 0.34140456485937 39.098 > 37 39 K 0.25717643886095 0.41666666666667 0.34140456485937 39.098 > 37 40 K 0.75717643886095 0.41666666666667 0.34140456485937 39.098 > 37 41 K 0.25717643886095 0.75000000000000 0.34140456485937 39.098 > 37 42 K 0.75717643886095 0.75000000000000 0.34140456485937 39.098 > 37 43 K 0.25717643886095 0.08333333333333 0.84140456485937 39.098 > 37 44 K 0.75717643886095 0.08333333333333 0.84140456485937 39.098 > 37 45 K 0.25717643886095 0.41666666666667 0.84140456485937 39.098 > 37 46 K 0.75717643886095 0.41666666666667 0.84140456485937 39.098 > 37 47 K 0.25717643886095 0.75000000000000 0.84140456485937 39.098 > 37 48 K 0.75717643886095 0.75000000000000 0.84140456485937 39.098 > 37 49 Na 0.42711667417861 0.25000000000000 0.28718553075162 22.990 > 49 50 Na 0.92711667417861 0.25000000000000 0.28718553075162 22.990 > 49 51 Na 0.42711667417861 0.58333333333333 0.28718553075162 22.990 > 49 52 Na 0.92711667417861 0.58333333333333 0.28718553075162 22.990 > 49 53 Na 0.42711667417861 0.91666666666667 0.28718553075162 22.990 > 49 54 Na 0.92711667417861 0.91666666666667 0.28718553075162 22.990 > 49 55 Na 0.42711667417861 0.25000000000000 0.78718553075162 22.990 > 49 56 Na 0.92711667417861 0.25000000000000 0.78718553075162 22.990 > 49 57 Na 0.42711667417861 0.58333333333333 0.78718553075162 22.990 > 49 58 Na 0.92711667417861 0.58333333333333 0.78718553075162 22.990 > 49 59 Na 0.42711667417861 0.91666666666667 0.78718553075162 22.990 > 49 60 Na 0.92711667417861 0.91666666666667 0.78718553075162 22.990 > 49 61 Na 0.07288332582139 0.08333333333333 0.21281446924838 22.990 > 61 62 Na 0.57288332582139 0.08333333333333 0.21281446924838 22.990 > 61 63 Na 0.07288332582139 0.41666666666667 0.21281446924838 22.990 > 61 64 Na 0.57288332582139 0.41666666666667 0.21281446924838 22.990 > 61 65 Na 0.07288332582139 0.75000000000000 0.21281446924838 22.990 > 61 66 Na 0.57288332582139 0.75000000000000 0.21281446924838 22.990 > 61 67 Na 0.07288332582139 0.08333333333333 0.71281446924838 22.990 > 61 68 Na 0.57288332582139 0.08333333333333 0.71281446924838 22.990 > 61 69 Na 0.07288332582139 0.41666666666667 0.71281446924838 22.990 > 61 70 Na 0.57288332582139 0.41666666666667 0.71281446924838 22.990 > 61 71 Na 0.07288332582139 0.75000000000000 0.71281446924838 22.990 > 61 72 Na 0.57288332582139 0.75000000000000 0.71281446924838 22.990 > 61 73 Na 0.17711667417861 0.25000000000000 0.46281446924838 22.990 > 73 74 Na 0.67711667417861 0.25000000000000 0.46281446924838 22.990 > 73 75 Na 0.17711667417861 0.58333333333333 0.46281446924838 22.990 > 73 76 Na 0.67711667417861 0.58333333333333 0.46281446924838 22.990 > 73 77 Na 0.17711667417861 0.91666666666667 0.46281446924838 22.990 > 73 78 Na 0.67711667417861 0.91666666666667 0.46281446924838 22.990 > 73 79 Na 0.17711667417861 0.25000000000000 0.96281446924838 22.990 > 73 80 Na 0.67711667417861 0.25000000000000 0.96281446924838 22.990 > 73 81 Na 0.17711667417861 0.58333333333333 0.96281446924838 22.990 > 73 82 Na 0.67711667417861 0.58333333333333 0.96281446924838 22.990 > 73 83 Na 0.17711667417861 0.91666666666667 0.96281446924838 22.990 > 73 84 Na 0.67711667417861 0.91666666666667 0.96281446924838 22.990 > 73 85 Na 0.32288332582139 0.08333333333333 0.03718553075162 22.990 > 85 86 Na 0.82288332582139 0.08333333333333 0.03718553075162 22.990 > 85 87 Na 0.32288332582139 0.41666666666667 0.03718553075162 22.990 > 85 88 Na 0.82288332582139 0.41666666666667 0.03718553075162 22.990 > 85 89 Na 0.32288332582139 0.75000000000000 0.03718553075162 22.990 > 85 90 Na 0.82288332582139 0.75000000000000 0.03718553075162 22.990 > 85 91 Na 0.32288332582139 0.08333333333333 0.53718553075162 22.990 > 85 92 Na 0.82288332582139 0.08333333333333 0.53718553075162 22.990 > 85 93 Na 0.32288332582139 0.41666666666667 0.53718553075162 22.990 > 85 94 Na 0.82288332582139 0.41666666666667 0.53718553075162 22.990 > 85 95 Na 0.32288332582139 0.75000000000000 0.53718553075162 22.990 > 85 96 Na 0.82288332582139 0.75000000000000 0.53718553075162 22.990 > 85 97 S 0.35940087370741 0.25000000000000 0.44658459802556 32.065 > 97 98 S 0.85940087370741 0.25000000000000 0.44658459802556 32.065 > 97 99 S 0.35940087370741 0.58333333333333 0.44658459802556 32.065 > 97 100 S 0.85940087370741 0.58333333333333 0.44658459802556 32.065 > 97 101 S 0.35940087370741 0.91666666666667 0.44658459802556 32.065 > 97 102 S 0.85940087370741 0.91666666666667 0.44658459802556 32.065 > 97 103 S 0.35940087370741 0.25000000000000 0.94658459802556 32.065 > 97 104 S 0.85940087370741 0.25000000000000 0.94658459802556 32.065 > 97 105 S 0.35940087370741 0.58333333333333 0.94658459802556 32.065 > 97 106 S 0.85940087370741 0.58333333333333 0.94658459802556 32.065 > 97 107 S 0.35940087370741 0.91666666666667 0.94658459802556 32.065 > 97 108 S 0.85940087370741 0.91666666666667 0.94658459802556 32.065 > 97 109 S 0.14059912629259 0.08333333333333 0.05341540197443 32.065 > 109 110 S 0.64059912629259 0.08333333333333 0.05341540197443 32.065 > 109 111 S 0.14059912629259 0.41666666666667 0.05341540197443 32.065 > 109 112 S 0.64059912629259 0.41666666666667 0.05341540197443 32.065 > 109 113 S 0.14059912629259 0.75000000000000 0.05341540197443 32.065 > 109 114 S 0.64059912629259 0.75000000000000 0.05341540197443 32.065 > 109 115 S 0.14059912629259 0.08333333333333 0.55341540197443 32.065 > 109 116 S 0.64059912629259 0.08333333333333 0.55341540197443 32.065 > 109 117 S 0.14059912629259 0.41666666666667 0.55341540197443 32.065 > 109 118 S 0.64059912629259 0.41666666666667 0.55341540197443 32.065 > 109 119 S 0.14059912629259 0.75000000000000 0.55341540197443 32.065 > 109 120 S 0.64059912629259 0.75000000000000 0.55341540197443 32.065 > 109 121 S 0.10940087370741 0.25000000000000 0.30341540197444 32.065 > 121 122 S 0.60940087370741 0.25000000000000 0.30341540197444 32.065 > 121 123 S 0.10940087370741 0.58333333333333 0.30341540197444 32.065 > 121 124 S 0.60940087370741 0.58333333333333 0.30341540197444 32.065 > 121 125 S 0.10940087370741 0.91666666666667 0.30341540197444 32.065 > 121 126 S 0.60940087370741 0.91666666666667 0.30341540197444 32.065 > 121 127 S 0.10940087370741 0.25000000000000 0.80341540197444 32.065 > 121 128 S 0.60940087370741 0.25000000000000 0.80341540197444 32.065 > 121 129 S 0.10940087370741 0.58333333333333 0.80341540197444 32.065 > 121 130 S 0.60940087370741 0.58333333333333 0.80341540197444 32.065 > 121 131 S 0.10940087370741 0.91666666666667 0.80341540197444 32.065 > 121 132 S 0.60940087370741 0.91666666666667 0.80341540197444 32.065 > 121 133 S 0.39059912629259 0.08333333333333 0.19658459802556 32.065 > 133 134 S 0.89059912629259 0.08333333333333 0.19658459802556 32.065 > 133 135 S 0.39059912629259 0.41666666666667 0.19658459802556 32.065 > 133 136 S 0.89059912629259 0.41666666666667 0.19658459802556 32.065 > 133 137 S 0.39059912629259 0.75000000000000 0.19658459802556 32.065 > 133 138 S 0.89059912629259 0.75000000000000 0.19658459802556 32.065 > 133 139 S 0.39059912629259 0.08333333333333 0.69658459802556 32.065 > 133 140 S 0.89059912629259 0.08333333333333 0.69658459802556 32.065 > 133 141 S 0.39059912629259 0.41666666666667 0.69658459802556 32.065 > 133 142 S 0.89059912629259 0.41666666666667 0.69658459802556 32.065 > 133 143 S 0.39059912629259 0.75000000000000 0.69658459802556 32.065 > 133 144 S 0.89059912629259 0.75000000000000 0.69658459802556 32.065 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7128155 0.0000000 0.0000000 0.0000000 3.7484163 0.0000000 0.0000000 0.0000000 3.7761804 -------------------------- Born effective charges -------------------------- 1 K 1.0993028 0.0000000 0.0005989 0.0000000 1.0905720 0.0000000 -0.0240886 0.0000000 1.0604843 2 K 1.0993028 0.0000000 0.0005989 0.0000000 1.0905720 0.0000000 -0.0240886 0.0000000 1.0604843 3 K 1.0993028 0.0000000 -0.0005989 0.0000000 1.0905720 0.0000000 0.0240886 0.0000000 1.0604843 4 K 1.0993028 0.0000000 -0.0005989 0.0000000 1.0905720 0.0000000 0.0240886 0.0000000 1.0604843 5 Na 0.9447702 0.0000000 -0.0410172 0.0000000 0.9840170 0.0000000 -0.0242528 0.0000000 0.9984120 6 Na 0.9447702 0.0000000 -0.0410172 0.0000000 0.9840170 0.0000000 -0.0242528 0.0000000 0.9984120 7 Na 0.9447702 0.0000000 0.0410172 0.0000000 0.9840170 0.0000000 0.0242528 0.0000000 0.9984120 8 Na 0.9447702 0.0000000 0.0410172 0.0000000 0.9840170 0.0000000 0.0242528 0.0000000 0.9984120 9 S -2.0440731 0.0000000 0.0330333 0.0000000 -2.0745891 0.0000000 0.0785379 0.0000000 -2.0588963 10 S -2.0440731 0.0000000 0.0330333 0.0000000 -2.0745891 0.0000000 0.0785379 0.0000000 -2.0588963 11 S -2.0440731 0.0000000 -0.0330333 0.0000000 -2.0745891 0.0000000 -0.0785379 0.0000000 -2.0588963 12 S -2.0440731 0.0000000 -0.0330333 0.0000000 -2.0745891 0.0000000 -0.0785379 0.0000000 -2.0588963 ---------------------------------------------------------------------------- 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[ 49, 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 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) 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 07:08:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:08:50]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.755219690000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.607085619999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.332801859999998 Atomic positions (fractional): 1 K 0.98564712227809 0.75000000000000 0.18280912971873 39.098 2 K 0.01435287772191 0.25000000000000 0.81719087028127 39.098 3 K 0.48564712227809 0.75000000000000 0.31719087028127 39.098 4 K 0.51435287772191 0.25000000000000 0.68280912971873 39.098 5 Na 0.85423334835722 0.75000000000000 0.57437106150323 22.990 6 Na 0.14576665164278 0.25000000000000 0.42562893849677 22.990 7 Na 0.35423334835722 0.75000000000000 0.92562893849677 22.990 8 Na 0.64576665164278 0.25000000000000 0.07437106150323 22.990 9 S 0.71880174741483 0.75000000000000 0.89316919605113 32.065 10 S 0.28119825258517 0.25000000000000 0.10683080394887 32.065 11 S 0.21880174741483 0.75000000000000 0.60683080394887 32.065 12 S 0.78119825258517 0.25000000000000 0.39316919605113 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.510439379999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.821256859999998 0.000000000000000 c 0.000000000000000 0.000000000000000 16.665603719999996 Atomic positions (fractional): 1 K 0.49282356113905 0.25000000000000 0.09140456485937 39.098 > 1 2 K 0.99282356113905 0.25000000000000 0.09140456485937 39.098 > 1 3 K 0.49282356113905 0.58333333333333 0.09140456485937 39.098 > 1 4 K 0.99282356113905 0.58333333333333 0.09140456485937 39.098 > 1 5 K 0.49282356113905 0.91666666666667 0.09140456485937 39.098 > 1 6 K 0.99282356113905 0.91666666666667 0.09140456485937 39.098 > 1 7 K 0.49282356113905 0.25000000000000 0.59140456485937 39.098 > 1 8 K 0.99282356113905 0.25000000000000 0.59140456485937 39.098 > 1 9 K 0.49282356113905 0.58333333333333 0.59140456485937 39.098 > 1 10 K 0.99282356113905 0.58333333333333 0.59140456485937 39.098 > 1 11 K 0.49282356113905 0.91666666666667 0.59140456485937 39.098 > 1 12 K 0.99282356113905 0.91666666666667 0.59140456485937 39.098 > 1 13 K 0.00717643886096 0.08333333333333 0.40859543514063 39.098 > 13 14 K 0.50717643886095 0.08333333333333 0.40859543514063 39.098 > 13 15 K 0.00717643886096 0.41666666666667 0.40859543514063 39.098 > 13 16 K 0.50717643886095 0.41666666666667 0.40859543514063 39.098 > 13 17 K 0.00717643886096 0.75000000000000 0.40859543514063 39.098 > 13 18 K 0.50717643886095 0.75000000000000 0.40859543514063 39.098 > 13 19 K 0.00717643886096 0.08333333333333 0.90859543514063 39.098 > 13 20 K 0.50717643886095 0.08333333333333 0.90859543514063 39.098 > 13 21 K 0.00717643886096 0.41666666666667 0.90859543514063 39.098 > 13 22 K 0.50717643886095 0.41666666666667 0.90859543514063 39.098 > 13 23 K 0.00717643886096 0.75000000000000 0.90859543514063 39.098 > 13 24 K 0.50717643886095 0.75000000000000 0.90859543514063 39.098 > 13 25 K 0.24282356113904 0.25000000000000 0.15859543514063 39.098 > 25 26 K 0.74282356113905 0.25000000000000 0.15859543514063 39.098 > 25 27 K 0.24282356113904 0.58333333333333 0.15859543514063 39.098 > 25 28 K 0.74282356113905 0.58333333333333 0.15859543514063 39.098 > 25 29 K 0.24282356113904 0.91666666666667 0.15859543514063 39.098 > 25 30 K 0.74282356113905 0.91666666666667 0.15859543514063 39.098 > 25 31 K 0.24282356113904 0.25000000000000 0.65859543514063 39.098 > 25 32 K 0.74282356113905 0.25000000000000 0.65859543514063 39.098 > 25 33 K 0.24282356113904 0.58333333333333 0.65859543514063 39.098 > 25 34 K 0.74282356113905 0.58333333333333 0.65859543514063 39.098 > 25 35 K 0.24282356113904 0.91666666666667 0.65859543514063 39.098 > 25 36 K 0.74282356113905 0.91666666666667 0.65859543514063 39.098 > 25 37 K 0.25717643886095 0.08333333333333 0.34140456485937 39.098 > 37 38 K 0.75717643886095 0.08333333333333 0.34140456485937 39.098 > 37 39 K 0.25717643886095 0.41666666666667 0.34140456485937 39.098 > 37 40 K 0.75717643886095 0.41666666666667 0.34140456485937 39.098 > 37 41 K 0.25717643886095 0.75000000000000 0.34140456485937 39.098 > 37 42 K 0.75717643886095 0.75000000000000 0.34140456485937 39.098 > 37 43 K 0.25717643886095 0.08333333333333 0.84140456485937 39.098 > 37 44 K 0.75717643886095 0.08333333333333 0.84140456485937 39.098 > 37 45 K 0.25717643886095 0.41666666666667 0.84140456485937 39.098 > 37 46 K 0.75717643886095 0.41666666666667 0.84140456485937 39.098 > 37 47 K 0.25717643886095 0.75000000000000 0.84140456485937 39.098 > 37 48 K 0.75717643886095 0.75000000000000 0.84140456485937 39.098 > 37 49 Na 0.42711667417861 0.25000000000000 0.28718553075162 22.990 > 49 50 Na 0.92711667417861 0.25000000000000 0.28718553075162 22.990 > 49 51 Na 0.42711667417861 0.58333333333333 0.28718553075162 22.990 > 49 52 Na 0.92711667417861 0.58333333333333 0.28718553075162 22.990 > 49 53 Na 0.42711667417861 0.91666666666667 0.28718553075162 22.990 > 49 54 Na 0.92711667417861 0.91666666666667 0.28718553075162 22.990 > 49 55 Na 0.42711667417861 0.25000000000000 0.78718553075162 22.990 > 49 56 Na 0.92711667417861 0.25000000000000 0.78718553075162 22.990 > 49 57 Na 0.42711667417861 0.58333333333333 0.78718553075162 22.990 > 49 58 Na 0.92711667417861 0.58333333333333 0.78718553075162 22.990 > 49 59 Na 0.42711667417861 0.91666666666667 0.78718553075162 22.990 > 49 60 Na 0.92711667417861 0.91666666666667 0.78718553075162 22.990 > 49 61 Na 0.07288332582139 0.08333333333333 0.21281446924838 22.990 > 61 62 Na 0.57288332582139 0.08333333333333 0.21281446924838 22.990 > 61 63 Na 0.07288332582139 0.41666666666667 0.21281446924838 22.990 > 61 64 Na 0.57288332582139 0.41666666666667 0.21281446924838 22.990 > 61 65 Na 0.07288332582139 0.75000000000000 0.21281446924838 22.990 > 61 66 Na 0.57288332582139 0.75000000000000 0.21281446924838 22.990 > 61 67 Na 0.07288332582139 0.08333333333333 0.71281446924838 22.990 > 61 68 Na 0.57288332582139 0.08333333333333 0.71281446924838 22.990 > 61 69 Na 0.07288332582139 0.41666666666667 0.71281446924838 22.990 > 61 70 Na 0.57288332582139 0.41666666666667 0.71281446924838 22.990 > 61 71 Na 0.07288332582139 0.75000000000000 0.71281446924838 22.990 > 61 72 Na 0.57288332582139 0.75000000000000 0.71281446924838 22.990 > 61 73 Na 0.17711667417861 0.25000000000000 0.46281446924838 22.990 > 73 74 Na 0.67711667417861 0.25000000000000 0.46281446924838 22.990 > 73 75 Na 0.17711667417861 0.58333333333333 0.46281446924838 22.990 > 73 76 Na 0.67711667417861 0.58333333333333 0.46281446924838 22.990 > 73 77 Na 0.17711667417861 0.91666666666667 0.46281446924838 22.990 > 73 78 Na 0.67711667417861 0.91666666666667 0.46281446924838 22.990 > 73 79 Na 0.17711667417861 0.25000000000000 0.96281446924838 22.990 > 73 80 Na 0.67711667417861 0.25000000000000 0.96281446924838 22.990 > 73 81 Na 0.17711667417861 0.58333333333333 0.96281446924838 22.990 > 73 82 Na 0.67711667417861 0.58333333333333 0.96281446924838 22.990 > 73 83 Na 0.17711667417861 0.91666666666667 0.96281446924838 22.990 > 73 84 Na 0.67711667417861 0.91666666666667 0.96281446924838 22.990 > 73 85 Na 0.32288332582139 0.08333333333333 0.03718553075162 22.990 > 85 86 Na 0.82288332582139 0.08333333333333 0.03718553075162 22.990 > 85 87 Na 0.32288332582139 0.41666666666667 0.03718553075162 22.990 > 85 88 Na 0.82288332582139 0.41666666666667 0.03718553075162 22.990 > 85 89 Na 0.32288332582139 0.75000000000000 0.03718553075162 22.990 > 85 90 Na 0.82288332582139 0.75000000000000 0.03718553075162 22.990 > 85 91 Na 0.32288332582139 0.08333333333333 0.53718553075162 22.990 > 85 92 Na 0.82288332582139 0.08333333333333 0.53718553075162 22.990 > 85 93 Na 0.32288332582139 0.41666666666667 0.53718553075162 22.990 > 85 94 Na 0.82288332582139 0.41666666666667 0.53718553075162 22.990 > 85 95 Na 0.32288332582139 0.75000000000000 0.53718553075162 22.990 > 85 96 Na 0.82288332582139 0.75000000000000 0.53718553075162 22.990 > 85 97 S 0.35940087370741 0.25000000000000 0.44658459802556 32.065 > 97 98 S 0.85940087370741 0.25000000000000 0.44658459802556 32.065 > 97 99 S 0.35940087370741 0.58333333333333 0.44658459802556 32.065 > 97 100 S 0.85940087370741 0.58333333333333 0.44658459802556 32.065 > 97 101 S 0.35940087370741 0.91666666666667 0.44658459802556 32.065 > 97 102 S 0.85940087370741 0.91666666666667 0.44658459802556 32.065 > 97 103 S 0.35940087370741 0.25000000000000 0.94658459802556 32.065 > 97 104 S 0.85940087370741 0.25000000000000 0.94658459802556 32.065 > 97 105 S 0.35940087370741 0.58333333333333 0.94658459802556 32.065 > 97 106 S 0.85940087370741 0.58333333333333 0.94658459802556 32.065 > 97 107 S 0.35940087370741 0.91666666666667 0.94658459802556 32.065 > 97 108 S 0.85940087370741 0.91666666666667 0.94658459802556 32.065 > 97 109 S 0.14059912629259 0.08333333333333 0.05341540197443 32.065 > 109 110 S 0.64059912629259 0.08333333333333 0.05341540197443 32.065 > 109 111 S 0.14059912629259 0.41666666666667 0.05341540197443 32.065 > 109 112 S 0.64059912629259 0.41666666666667 0.05341540197443 32.065 > 109 113 S 0.14059912629259 0.75000000000000 0.05341540197443 32.065 > 109 114 S 0.64059912629259 0.75000000000000 0.05341540197443 32.065 > 109 115 S 0.14059912629259 0.08333333333333 0.55341540197443 32.065 > 109 116 S 0.64059912629259 0.08333333333333 0.55341540197443 32.065 > 109 117 S 0.14059912629259 0.41666666666667 0.55341540197443 32.065 > 109 118 S 0.64059912629259 0.41666666666667 0.55341540197443 32.065 > 109 119 S 0.14059912629259 0.75000000000000 0.55341540197443 32.065 > 109 120 S 0.64059912629259 0.75000000000000 0.55341540197443 32.065 > 109 121 S 0.10940087370741 0.25000000000000 0.30341540197444 32.065 > 121 122 S 0.60940087370741 0.25000000000000 0.30341540197444 32.065 > 121 123 S 0.10940087370741 0.58333333333333 0.30341540197444 32.065 > 121 124 S 0.60940087370741 0.58333333333333 0.30341540197444 32.065 > 121 125 S 0.10940087370741 0.91666666666667 0.30341540197444 32.065 > 121 126 S 0.60940087370741 0.91666666666667 0.30341540197444 32.065 > 121 127 S 0.10940087370741 0.25000000000000 0.80341540197444 32.065 > 121 128 S 0.60940087370741 0.25000000000000 0.80341540197444 32.065 > 121 129 S 0.10940087370741 0.58333333333333 0.80341540197444 32.065 > 121 130 S 0.60940087370741 0.58333333333333 0.80341540197444 32.065 > 121 131 S 0.10940087370741 0.91666666666667 0.80341540197444 32.065 > 121 132 S 0.60940087370741 0.91666666666667 0.80341540197444 32.065 > 121 133 S 0.39059912629259 0.08333333333333 0.19658459802556 32.065 > 133 134 S 0.89059912629259 0.08333333333333 0.19658459802556 32.065 > 133 135 S 0.39059912629259 0.41666666666667 0.19658459802556 32.065 > 133 136 S 0.89059912629259 0.41666666666667 0.19658459802556 32.065 > 133 137 S 0.39059912629259 0.75000000000000 0.19658459802556 32.065 > 133 138 S 0.89059912629259 0.75000000000000 0.19658459802556 32.065 > 133 139 S 0.39059912629259 0.08333333333333 0.69658459802556 32.065 > 133 140 S 0.89059912629259 0.08333333333333 0.69658459802556 32.065 > 133 141 S 0.39059912629259 0.41666666666667 0.69658459802556 32.065 > 133 142 S 0.89059912629259 0.41666666666667 0.69658459802556 32.065 > 133 143 S 0.39059912629259 0.75000000000000 0.69658459802556 32.065 > 133 144 S 0.89059912629259 0.75000000000000 0.69658459802556 32.065 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7128155 0.0000000 0.0000000 0.0000000 3.7484163 0.0000000 0.0000000 0.0000000 3.7761804 -------------------------- Born effective charges -------------------------- 1 K 1.0993028 0.0000000 0.0005989 0.0000000 1.0905720 0.0000000 -0.0240886 0.0000000 1.0604843 2 K 1.0993028 0.0000000 0.0005989 0.0000000 1.0905720 0.0000000 -0.0240886 0.0000000 1.0604843 3 K 1.0993028 0.0000000 -0.0005989 0.0000000 1.0905720 0.0000000 0.0240886 0.0000000 1.0604843 4 K 1.0993028 0.0000000 -0.0005989 0.0000000 1.0905720 0.0000000 0.0240886 0.0000000 1.0604843 5 Na 0.9447702 0.0000000 -0.0410172 0.0000000 0.9840170 0.0000000 -0.0242528 0.0000000 0.9984120 6 Na 0.9447702 0.0000000 -0.0410172 0.0000000 0.9840170 0.0000000 -0.0242528 0.0000000 0.9984120 7 Na 0.9447702 0.0000000 0.0410172 0.0000000 0.9840170 0.0000000 0.0242528 0.0000000 0.9984120 8 Na 0.9447702 0.0000000 0.0410172 0.0000000 0.9840170 0.0000000 0.0242528 0.0000000 0.9984120 9 S -2.0440731 0.0000000 0.0330333 0.0000000 -2.0745891 0.0000000 0.0785379 0.0000000 -2.0588963 10 S -2.0440731 0.0000000 0.0330333 0.0000000 -2.0745891 0.0000000 0.0785379 0.0000000 -2.0588963 11 S -2.0440731 0.0000000 -0.0330333 0.0000000 -2.0745891 0.0000000 -0.0785379 0.0000000 -2.0588963 12 S -2.0440731 0.0000000 -0.0330333 0.0000000 -2.0745891 0.0000000 -0.0785379 0.0000000 -2.0588963 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 11 6 ] 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: 0.62, Number of G-points: 299, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/96) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.491 ( 0.000 0.000 0.000) 0.000 2.672 ( 0.000 0.000 0.000) 0.000 2.844 ( 0.000 0.000 0.000) 0.000 2.926 ( 0.000 0.000 0.000) 0.000 3.028 ( 0.000 0.000 0.000) 0.000 3.098 ( 0.000 0.000 0.000) 0.000 3.167 ( 0.000 0.000 0.000) 0.000 3.237 ( 0.000 0.000 0.000) 0.000 3.320 ( 0.000 0.000 0.000) 0.000 3.700 ( 0.000 0.000 0.000) 0.000 3.826 ( 0.000 0.000 0.000) 0.000 3.844 ( 0.000 0.000 0.000) 0.000 3.885 ( 0.000 0.000 0.000) 0.000 3.956 ( 0.000 0.000 0.000) 0.000 3.990 ( 0.000 0.000 0.000) 0.000 4.098 ( 0.000 0.000 0.000) 0.000 4.674 ( 0.000 0.000 0.000) 0.000 4.969 ( 0.000 0.000 0.000) 0.000 4.978 ( 0.000 0.000 0.000) 0.000 4.988 ( 0.000 0.000 0.000) 0.000 5.335 ( 0.000 0.000 0.000) 0.000 5.353 ( 0.000 0.000 0.000) 0.000 5.603 ( 0.000 0.000 0.000) 0.000 5.623 ( 0.000 0.000 0.000) 0.000 5.815 ( 0.000 0.000 0.000) 0.000 5.947 ( 0.000 0.000 0.000) 0.000 5.951 ( 0.000 0.000 0.000) 0.000 5.973 ( 0.000 0.000 0.000) 0.000 6.106 ( 0.000 0.000 0.000) 0.000 6.144 ( 0.000 0.000 0.000) 0.000 6.233 ( 0.000 0.000 0.000) 0.000 6.423 ( 0.000 0.000 0.000) 0.000 6.745 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/96) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( 26.006 0.000 0.000) 26.006 0.629 ( 28.911 0.000 0.000) 28.911 1.015 ( 46.107 0.000 0.000) 46.107 2.298 ( -13.421 0.000 0.000) 13.421 2.675 ( -14.181 0.000 0.000) 14.181 2.744 ( 3.799 0.000 0.000) 3.799 2.965 ( 2.347 0.000 0.000) 2.347 2.973 ( -8.673 0.000 0.000) 8.673 3.042 ( 1.307 0.000 0.000) 1.307 3.156 ( -2.083 0.000 0.000) 2.083 3.232 ( -0.962 0.000 0.000) 0.962 3.350 ( 3.128 0.000 0.000) 3.128 3.749 ( -7.298 0.000 0.000) 7.298 3.789 ( 6.878 0.000 0.000) 6.878 3.793 ( -4.825 0.000 0.000) 4.825 3.911 ( -5.903 0.000 0.000) 5.903 3.965 ( 4.349 0.000 0.000) 4.349 4.120 ( -1.559 0.000 0.000) 1.559 4.126 ( 1.211 0.000 0.000) 1.211 4.585 ( -4.139 0.000 0.000) 4.139 4.601 ( -19.526 0.000 0.000) 19.526 5.131 ( -9.877 0.000 0.000) 9.877 5.229 ( 12.652 0.000 0.000) 12.652 5.302 ( 1.546 0.000 0.000) 1.546 5.558 ( 6.876 0.000 0.000) 6.876 5.608 ( 0.361 0.000 0.000) 0.361 5.832 ( 1.489 0.000 0.000) 1.489 5.952 ( -0.004 0.000 0.000) 0.004 5.960 ( -0.943 0.000 0.000) 0.943 5.968 ( 1.898 0.000 0.000) 1.898 6.103 ( -0.286 0.000 0.000) 0.286 6.134 ( -0.928 0.000 0.000) 0.928 6.322 ( -1.142 0.000 0.000) 1.142 6.580 ( -5.079 0.000 0.000) 5.079 6.610 ( 18.623 0.000 0.000) 18.623 7.699 ( -3.818 0.000 0.000) 3.818 ======================= Grid point 2 (3/96) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( 22.062 0.000 0.000) 22.062 1.235 ( 27.347 0.000 0.000) 27.347 1.791 ( 4.833 0.000 0.000) 4.833 2.159 ( 21.576 0.000 0.000) 21.576 2.290 ( -20.879 0.000 0.000) 20.879 2.818 ( -4.357 0.000 0.000) 4.357 2.839 ( 5.617 0.000 0.000) 5.617 2.975 ( -1.845 0.000 0.000) 1.845 3.070 ( -5.917 0.000 0.000) 5.917 3.082 ( 2.315 0.000 0.000) 2.315 3.194 ( -2.387 0.000 0.000) 2.387 3.452 ( 6.099 0.000 0.000) 6.099 3.575 ( -8.787 0.000 0.000) 8.787 3.626 ( -7.639 0.000 0.000) 7.639 3.765 ( -7.455 0.000 0.000) 7.455 3.847 ( -21.292 0.000 0.000) 21.292 3.943 ( 6.793 0.000 0.000) 6.793 4.126 ( -1.378 0.000 0.000) 1.378 4.168 ( 4.708 0.000 0.000) 4.708 4.277 ( -4.144 0.000 0.000) 4.144 4.542 ( -0.005 0.000 0.000) 0.005 4.806 ( -13.499 0.000 0.000) 13.499 5.411 ( 5.117 0.000 0.000) 5.117 5.468 ( 7.384 0.000 0.000) 7.384 5.629 ( 3.033 0.000 0.000) 3.033 5.793 ( 10.891 0.000 0.000) 10.891 5.874 ( 2.268 0.000 0.000) 2.268 5.919 ( -2.473 0.000 0.000) 2.473 5.946 ( -0.615 0.000 0.000) 0.615 6.019 ( 2.317 0.000 0.000) 2.317 6.096 ( -0.295 0.000 0.000) 0.295 6.110 ( -1.088 0.000 0.000) 1.088 6.265 ( -2.641 0.000 0.000) 2.641 6.429 ( -8.500 0.000 0.000) 8.500 7.018 ( 17.700 0.000 0.000) 17.700 7.572 ( -8.052 0.000 0.000) 8.052 ======================= Grid point 3 (4/96) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( -17.504 0.000 0.000) 17.504 1.522 ( 17.504 0.000 0.000) 17.504 1.797 ( -24.755 0.000 0.000) 24.755 1.797 ( 24.755 0.000 0.000) 24.755 2.753 ( -9.855 0.000 0.000) 9.855 2.753 ( 9.855 0.000 0.000) 9.855 2.929 ( -4.274 0.000 0.000) 4.274 2.929 ( 4.274 0.000 0.000) 4.274 3.129 ( -26.446 0.000 0.000) 26.446 3.129 ( 26.446 0.000 0.000) 26.446 3.137 ( -2.752 0.000 0.000) 2.752 3.137 ( 2.752 0.000 0.000) 2.752 3.556 ( -1.804 0.000 0.000) 1.804 3.556 ( 1.804 0.000 0.000) 1.804 3.601 ( -7.509 0.000 0.000) 7.509 3.601 ( 7.509 0.000 0.000) 7.509 4.065 ( -4.325 0.000 0.000) 4.325 4.065 ( 4.325 0.000 0.000) 4.325 4.252 ( -2.012 0.000 0.000) 2.012 4.252 ( 2.012 0.000 0.000) 2.012 4.597 ( -5.862 0.000 0.000) 5.862 4.597 ( 5.862 0.000 0.000) 5.862 5.497 ( -2.492 0.000 0.000) 2.492 5.497 ( 2.492 0.000 0.000) 2.492 5.770 ( -7.467 0.000 0.000) 7.467 5.770 ( 7.467 0.000 0.000) 7.467 5.920 ( -1.831 0.000 0.000) 1.831 5.920 ( 1.831 0.000 0.000) 1.831 6.019 ( -4.379 0.000 0.000) 4.379 6.019 ( 4.379 0.000 0.000) 4.379 6.094 ( -0.285 0.000 0.000) 0.285 6.094 ( 0.285 0.000 0.000) 0.285 6.265 ( -4.388 0.000 0.000) 4.388 6.265 ( 4.388 0.000 0.000) 4.388 7.348 ( -12.874 0.000 0.000) 12.874 7.348 ( 12.874 0.000 0.000) 12.874 ======================= Grid point 7 (5/96) ======================= q-point: ( 0.00 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( 0.000 29.371 0.000) 29.371 0.613 ( 0.000 31.056 0.000) 31.056 0.947 ( 0.000 46.983 0.000) 46.983 2.508 ( 0.000 1.882 0.000) 1.882 2.663 ( 0.000 -0.831 0.000) 0.831 2.859 ( 0.000 1.112 0.000) 1.112 2.932 ( 0.000 0.467 0.000) 0.467 3.021 ( 0.000 -5.474 0.000) 5.474 3.040 ( 0.000 1.268 0.000) 1.268 3.105 ( 0.000 -5.230 0.000) 5.230 3.321 ( 0.000 5.597 0.000) 5.597 3.349 ( 0.000 1.984 0.000) 1.984 3.764 ( 0.000 6.143 0.000) 6.143 3.824 ( 0.000 -0.083 0.000) 0.083 3.838 ( 0.000 -0.544 0.000) 0.544 3.932 ( 0.000 -1.684 0.000) 1.684 3.943 ( 0.000 5.871 0.000) 5.871 4.260 ( 0.000 14.897 0.000) 14.897 4.363 ( 0.000 -3.813 0.000) 3.813 4.680 ( 0.000 0.204 0.000) 0.204 4.956 ( 0.000 -1.813 0.000) 1.813 4.978 ( 0.000 0.822 0.000) 0.822 5.014 ( 0.000 2.529 0.000) 2.529 5.313 ( 0.000 -1.925 0.000) 1.925 5.354 ( 0.000 0.149 0.000) 0.149 5.534 ( 0.000 -6.933 0.000) 6.933 5.586 ( 0.000 -1.819 0.000) 1.819 5.844 ( 0.000 1.987 0.000) 1.987 5.936 ( 0.000 -3.112 0.000) 3.112 5.950 ( 0.000 0.324 0.000) 0.324 6.114 ( 0.000 -3.072 0.000) 3.072 6.149 ( 0.000 1.270 0.000) 1.270 6.278 ( 0.000 5.591 0.000) 5.591 6.393 ( 0.000 -2.932 0.000) 2.932 6.693 ( 0.000 -5.094 0.000) 5.094 8.008 ( 0.000 -3.656 0.000) 3.656 ======================= Grid point 8 (6/96) ======================= q-point: ( 0.17 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( 19.912 17.258 0.000) 26.350 0.833 ( 17.148 21.892 0.000) 27.809 1.408 ( 33.595 32.528 0.000) 46.762 2.324 ( -12.596 2.705 0.000) 12.883 2.708 ( -13.195 2.831 0.000) 13.495 2.730 ( 3.765 -0.839 0.000) 3.858 2.927 ( -6.941 -3.946 0.000) 7.984 2.957 ( 1.496 -0.360 0.000) 1.539 3.047 ( 0.763 0.309 0.000) 0.823 3.099 ( -0.791 -4.547 0.000) 4.615 3.271 ( -2.493 2.444 0.000) 3.491 3.394 ( 2.480 3.484 0.000) 4.277 3.657 ( -3.623 -2.850 0.000) 4.610 3.742 ( -7.145 -0.732 0.000) 7.182 3.854 ( 6.200 6.623 0.000) 9.072 4.009 ( -9.389 -1.171 0.000) 9.461 4.011 ( 4.190 4.595 0.000) 6.219 4.188 ( 1.953 9.467 0.000) 9.666 4.337 ( -2.748 13.567 0.000) 13.843 4.554 ( -4.772 -1.986 0.000) 5.169 4.609 ( -18.310 1.069 0.000) 18.341 5.094 ( -10.195 -3.221 0.000) 10.692 5.211 ( 13.467 -1.307 0.000) 13.531 5.303 ( 2.419 0.213 0.000) 2.428 5.484 ( 3.110 -8.743 0.000) 9.279 5.514 ( 7.276 -4.088 0.000) 8.346 5.750 ( 9.482 -7.243 0.000) 11.931 5.859 ( 1.245 0.963 0.000) 1.574 5.910 ( -0.883 -2.531 0.000) 2.681 5.970 ( 1.655 -0.503 0.000) 1.730 6.103 ( -0.942 -2.687 0.000) 2.847 6.131 ( -2.421 1.213 0.000) 2.708 6.301 ( -0.249 -1.941 0.000) 1.956 6.623 ( -5.702 -1.624 0.000) 5.929 6.625 ( 18.179 1.527 0.000) 18.243 7.808 ( -11.089 4.033 0.000) 11.800 ======================= Grid point 9 (7/96) ======================= q-point: ( 0.33 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 18.237 12.652 0.000) 22.196 1.295 ( 23.807 6.518 0.000) 24.683 1.953 ( -6.753 12.947 0.000) 14.602 2.272 ( 30.171 12.894 0.000) 32.811 2.344 ( -19.745 4.854 0.000) 20.333 2.803 ( -3.271 -1.348 0.000) 3.538 2.826 ( 5.760 -1.162 0.000) 5.876 2.956 ( -1.918 -1.557 0.000) 2.470 3.049 ( -4.253 -2.103 0.000) 4.744 3.081 ( 2.367 -0.228 0.000) 2.378 3.206 ( -3.360 0.922 0.000) 3.484 3.474 ( 4.872 1.609 0.000) 5.131 3.583 ( -6.867 0.586 0.000) 6.892 3.588 ( -4.012 -1.839 0.000) 4.413 3.771 ( -9.264 0.009 0.000) 9.264 3.825 ( -18.331 1.052 0.000) 18.361 4.066 ( 4.028 9.735 0.000) 10.536 4.233 ( -0.079 10.183 0.000) 10.183 4.292 ( 0.440 10.318 0.000) 10.328 4.319 ( -3.105 4.124 0.000) 5.162 4.505 ( -0.521 -3.169 0.000) 3.212 4.776 ( -13.804 -2.665 0.000) 14.059 5.411 ( 4.967 0.059 0.000) 4.968 5.475 ( 7.540 0.540 0.000) 7.559 5.538 ( 5.069 -7.551 0.000) 9.095 5.720 ( 8.388 -6.538 0.000) 10.635 5.860 ( 1.792 -6.717 0.000) 6.952 5.876 ( -2.127 -3.220 0.000) 3.859 5.911 ( 3.164 1.895 0.000) 3.688 6.001 ( 0.875 -2.076 0.000) 2.252 6.065 ( -2.827 -2.133 0.000) 3.541 6.081 ( -1.063 -1.770 0.000) 2.064 6.293 ( 0.063 1.530 0.000) 1.531 6.474 ( -7.615 1.495 0.000) 7.760 7.019 ( 17.261 0.108 0.000) 17.262 7.592 ( -10.023 1.207 0.000) 10.096 ======================= Grid point 10 (8/96) ======================= q-point: (-0.50 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( -9.693 4.712 0.000) 10.778 1.564 ( 9.693 4.712 0.000) 10.778 1.907 ( -17.378 9.968 0.000) 20.034 1.907 ( 17.378 9.968 0.000) 20.034 2.780 ( -3.265 1.796 0.000) 3.726 2.780 ( 3.265 1.796 0.000) 3.726 2.933 ( -4.763 0.215 0.000) 4.768 2.933 ( 4.763 0.215 0.000) 4.768 3.127 ( -9.054 0.449 0.000) 9.066 3.127 ( 9.054 0.449 0.000) 9.066 3.177 ( -23.770 4.464 0.000) 24.185 3.177 ( 23.770 4.464 0.000) 24.185 3.537 ( -0.798 -1.993 0.000) 2.146 3.537 ( 0.798 -1.993 0.000) 2.146 3.611 ( -6.298 1.274 0.000) 6.426 3.611 ( 6.298 1.274 0.000) 6.426 4.171 ( -4.468 11.149 0.000) 12.010 4.171 ( 4.468 11.149 0.000) 12.010 4.327 ( -0.073 6.058 0.000) 6.059 4.327 ( 0.073 6.058 0.000) 6.059 4.554 ( -6.345 -3.913 0.000) 7.454 4.554 ( 6.345 -3.913 0.000) 7.454 5.490 ( -2.142 -0.725 0.000) 2.262 5.490 ( 2.142 -0.725 0.000) 2.262 5.726 ( -7.685 -3.885 0.000) 8.611 5.726 ( 7.685 -3.885 0.000) 8.611 5.858 ( -1.450 -6.511 0.000) 6.671 5.858 ( 1.450 -6.511 0.000) 6.671 5.997 ( -2.121 -2.747 0.000) 3.470 5.997 ( 2.121 -2.747 0.000) 3.470 6.048 ( -1.622 -0.950 0.000) 1.880 6.048 ( 1.622 -0.950 0.000) 1.880 6.333 ( -4.395 3.440 0.000) 5.581 6.333 ( 4.395 3.440 0.000) 5.581 7.347 ( -13.166 -0.203 0.000) 13.167 7.347 ( 13.166 -0.203 0.000) 13.167 ======================= Grid point 14 (9/96) ======================= q-point: ( 0.00 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( 0.000 28.520 0.000) 28.520 1.223 ( 0.000 30.700 0.000) 30.700 1.819 ( 0.000 39.633 0.000) 39.633 2.583 ( 0.000 6.918 0.000) 6.918 2.643 ( 0.000 -1.095 0.000) 1.095 2.856 ( 0.000 -2.578 0.000) 2.578 2.912 ( 0.000 -5.364 0.000) 5.364 2.939 ( 0.000 0.052 0.000) 0.052 3.008 ( 0.000 -3.158 0.000) 3.158 3.080 ( 0.000 2.812 0.000) 2.812 3.374 ( 0.000 0.268 0.000) 0.268 3.414 ( 0.000 3.808 0.000) 3.808 3.779 ( 0.000 -4.386 0.000) 4.386 3.831 ( 0.000 1.137 0.000) 1.137 3.893 ( 0.000 -2.274 0.000) 2.274 3.955 ( 0.000 10.710 0.000) 10.710 4.102 ( 0.000 9.162 0.000) 9.162 4.276 ( 0.000 -4.580 0.000) 4.580 4.626 ( 0.000 20.179 0.000) 20.179 4.668 ( 0.000 -1.534 0.000) 1.534 4.944 ( 0.000 1.845 0.000) 1.845 4.990 ( 0.000 0.011 0.000) 0.011 5.081 ( 0.000 3.993 0.000) 3.993 5.282 ( 0.000 -0.468 0.000) 0.468 5.368 ( 0.000 1.823 0.000) 1.823 5.408 ( 0.000 -5.199 0.000) 5.199 5.529 ( 0.000 -3.938 0.000) 3.938 5.794 ( 0.000 -6.492 0.000) 6.492 5.934 ( 0.000 1.999 0.000) 1.999 5.963 ( 0.000 1.069 0.000) 1.069 6.026 ( 0.000 -5.549 0.000) 5.549 6.137 ( 0.000 -1.740 0.000) 1.740 6.319 ( 0.000 -4.118 0.000) 4.118 6.409 ( 0.000 6.030 0.000) 6.030 6.555 ( 0.000 -8.492 0.000) 8.492 7.898 ( 0.000 -7.563 0.000) 7.563 ======================= Grid point 15 (10/96) ======================= q-point: ( 0.17 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( 7.978 23.769 0.000) 25.072 1.330 ( 9.050 27.045 0.000) 28.519 2.099 ( 22.687 32.995 0.000) 40.042 2.416 ( -10.238 7.952 0.000) 12.964 2.723 ( 3.430 0.622 0.000) 3.486 2.759 ( -10.539 1.601 0.000) 10.660 2.841 ( -4.178 -4.528 0.000) 6.161 2.952 ( 0.553 -0.223 0.000) 0.597 3.003 ( -0.119 -4.533 0.000) 4.534 3.064 ( -0.932 1.725 0.000) 1.961 3.305 ( -3.765 0.697 0.000) 3.829 3.453 ( 1.347 2.018 0.000) 2.426 3.667 ( -5.307 2.574 0.000) 5.898 3.718 ( -5.538 -1.886 0.000) 5.850 3.945 ( -5.440 -4.112 0.000) 6.819 4.018 ( 5.410 8.252 0.000) 9.868 4.143 ( 2.283 8.752 0.000) 9.045 4.275 ( 0.680 -2.151 0.000) 2.256 4.534 ( -3.096 3.592 0.000) 4.742 4.663 ( -14.274 4.962 0.000) 15.112 4.689 ( -1.347 19.055 0.000) 19.102 5.029 ( -10.368 -2.807 0.000) 10.742 5.203 ( 9.713 0.478 0.000) 9.725 5.314 ( 3.563 0.894 0.000) 3.674 5.379 ( 2.338 -2.646 0.000) 3.531 5.424 ( 6.278 -4.191 0.000) 7.549 5.640 ( 6.456 -5.029 0.000) 8.183 5.791 ( 0.561 -5.092 0.000) 5.123 5.930 ( -0.575 1.158 0.000) 1.293 5.961 ( -0.295 -0.424 0.000) 0.516 6.027 ( 0.183 -4.609 0.000) 4.613 6.124 ( -3.998 -1.727 0.000) 4.355 6.256 ( 1.049 -2.295 0.000) 2.524 6.526 ( -2.645 -7.104 0.000) 7.580 6.662 ( 16.094 1.660 0.000) 16.179 7.794 ( -8.383 -4.694 0.000) 9.608 ======================= Grid point 16 (11/96) ======================= q-point: ( 0.33 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.493 ( 15.267 13.044 0.000) 20.080 1.557 ( 10.622 19.262 0.000) 21.997 2.191 ( -9.009 11.123 0.000) 14.314 2.458 ( -15.986 6.435 0.000) 17.233 2.675 ( 26.523 24.692 0.000) 36.237 2.770 ( -1.541 -1.932 0.000) 2.471 2.798 ( 4.870 -1.653 0.000) 5.143 2.937 ( -0.866 0.567 0.000) 1.035 2.988 ( -1.850 -3.953 0.000) 4.365 3.081 ( 2.439 0.604 0.000) 2.513 3.218 ( -4.238 0.076 0.000) 4.239 3.471 ( 0.128 -2.388 0.000) 2.391 3.570 ( -5.341 -0.872 0.000) 5.411 3.609 ( -3.050 2.344 0.000) 3.847 3.778 ( -6.461 1.737 0.000) 6.691 3.942 ( -17.037 10.329 0.000) 19.924 4.232 ( 7.153 4.749 0.000) 8.586 4.312 ( 3.348 -3.488 0.000) 4.835 4.471 ( -1.445 12.037 0.000) 12.123 4.488 ( -2.451 3.512 0.000) 4.283 4.625 ( -3.849 20.965 0.000) 21.316 4.729 ( -13.550 -1.146 0.000) 13.599 5.405 ( 6.336 -5.100 0.000) 8.134 5.416 ( 4.573 0.401 0.000) 4.590 5.477 ( 7.371 -0.751 0.000) 7.409 5.563 ( 4.825 -8.296 0.000) 9.598 5.723 ( 1.192 -7.008 0.000) 7.108 5.817 ( 0.392 -2.391 0.000) 2.423 5.895 ( -2.011 -3.828 0.000) 4.324 5.945 ( -1.198 -3.102 0.000) 3.325 6.038 ( 0.719 -2.696 0.000) 2.791 6.047 ( -1.513 0.243 0.000) 1.533 6.299 ( 2.155 -0.950 0.000) 2.355 6.448 ( -4.311 -3.597 0.000) 5.614 7.016 ( 15.961 -0.826 0.000) 15.982 7.584 ( -10.786 -2.611 0.000) 11.098 ======================= Grid point 17 (12/96) ======================= q-point: (-0.50 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.709 ( -0.177 9.585 0.000) 9.587 1.709 ( 0.177 9.585 0.000) 9.587 2.148 ( -8.922 13.783 0.000) 16.419 2.148 ( 8.922 13.783 0.000) 16.419 2.789 ( -2.267 -0.815 0.000) 2.409 2.789 ( 2.267 -0.815 0.000) 2.409 2.924 ( -3.200 -1.145 0.000) 3.399 2.924 ( 3.200 -1.145 0.000) 3.399 3.133 ( -3.873 0.154 0.000) 3.876 3.133 ( 3.873 0.154 0.000) 3.876 3.352 ( -26.141 10.613 0.000) 28.213 3.352 ( 26.141 10.613 0.000) 28.213 3.481 ( -1.313 -2.259 0.000) 2.613 3.481 ( 1.313 -2.259 0.000) 2.613 3.687 ( -1.704 7.390 0.000) 7.584 3.687 ( 1.704 7.390 0.000) 7.584 4.370 ( -3.629 0.228 0.000) 3.636 4.370 ( 3.629 0.228 0.000) 3.636 4.459 ( -3.873 4.419 0.000) 5.876 4.459 ( 3.873 4.419 0.000) 5.876 4.554 ( -0.974 13.939 0.000) 13.973 4.554 ( 0.974 13.939 0.000) 13.973 5.468 ( -0.236 -1.384 0.000) 1.404 5.468 ( 0.236 -1.384 0.000) 1.404 5.611 ( -1.673 -7.739 0.000) 7.918 5.611 ( 1.673 -7.739 0.000) 7.918 5.745 ( -3.412 -3.962 0.000) 5.229 5.745 ( 3.412 -3.962 0.000) 5.229 5.913 ( -1.817 -4.681 0.000) 5.021 5.913 ( 1.817 -4.681 0.000) 5.021 6.045 ( -0.234 -0.642 0.000) 0.683 6.045 ( 0.234 -0.642 0.000) 0.683 6.358 ( -3.647 -0.701 0.000) 3.714 6.358 ( 3.647 -0.701 0.000) 3.714 7.329 ( -13.116 -2.018 0.000) 13.270 7.329 ( 13.116 -2.018 0.000) 13.270 ======================= Grid point 21 (13/96) ======================= q-point: ( 0.00 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.698 ( 0.000 26.276 0.000) 26.276 1.817 ( 0.000 29.232 0.000) 29.232 2.364 ( 0.000 13.539 0.000) 13.539 2.623 ( 0.000 -0.924 0.000) 0.924 2.761 ( 0.000 -5.619 0.000) 5.619 2.811 ( 0.000 -4.819 0.000) 4.819 2.885 ( 0.000 21.681 0.000) 21.681 2.931 ( 0.000 1.407 0.000) 1.407 2.993 ( 0.000 0.731 0.000) 0.731 3.148 ( 0.000 3.999 0.000) 3.999 3.357 ( 0.000 -1.925 0.000) 1.925 3.477 ( 0.000 2.227 0.000) 2.227 3.649 ( 0.000 -7.781 0.000) 7.781 3.848 ( 0.000 -2.079 0.000) 2.079 3.886 ( 0.000 5.304 0.000) 5.304 4.165 ( 0.000 10.175 0.000) 10.175 4.193 ( 0.000 -3.656 0.000) 3.656 4.232 ( 0.000 1.945 0.000) 1.945 4.629 ( 0.000 -1.648 0.000) 1.648 4.952 ( 0.000 10.578 0.000) 10.578 4.977 ( 0.000 -1.128 0.000) 1.128 5.063 ( 0.000 10.169 0.000) 10.169 5.142 ( 0.000 0.826 0.000) 0.826 5.317 ( 0.000 3.851 0.000) 3.851 5.335 ( 0.000 -2.257 0.000) 2.257 5.437 ( 0.000 -5.066 0.000) 5.066 5.456 ( 0.000 6.529 0.000) 6.529 5.664 ( 0.000 -5.287 0.000) 5.287 5.946 ( 0.000 0.463 0.000) 0.463 5.946 ( 0.000 -1.111 0.000) 1.111 5.987 ( 0.000 1.182 0.000) 1.182 6.094 ( 0.000 -2.486 0.000) 2.486 6.245 ( 0.000 -3.244 0.000) 3.244 6.370 ( 0.000 -10.002 0.000) 10.002 6.483 ( 0.000 1.078 0.000) 1.078 7.707 ( 0.000 -11.821 0.000) 11.821 ======================= Grid point 22 (14/96) ======================= q-point: ( 0.17 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( 1.085 23.200 0.000) 23.226 1.867 ( 4.091 26.810 0.000) 27.121 2.443 ( 1.775 6.964 0.000) 7.187 2.636 ( 4.677 2.845 0.000) 5.475 2.747 ( -3.641 -3.662 0.000) 5.164 2.763 ( -2.341 -2.190 0.000) 3.205 2.913 ( 1.814 12.067 0.000) 12.203 2.947 ( -3.249 -0.775 0.000) 3.340 2.964 ( 3.882 11.222 0.000) 11.875 3.123 ( -1.575 4.611 0.000) 4.873 3.293 ( -4.266 -1.980 0.000) 4.703 3.466 ( -1.834 -0.970 0.000) 2.074 3.668 ( 0.637 -2.576 0.000) 2.653 3.719 ( -7.399 1.542 0.000) 7.558 3.905 ( -1.408 2.660 0.000) 3.010 4.134 ( 0.070 3.395 0.000) 3.396 4.192 ( -0.438 -4.786 0.000) 4.806 4.315 ( 3.805 6.668 0.000) 7.677 4.588 ( -1.431 2.264 0.000) 2.678 4.788 ( -10.083 5.308 0.000) 11.395 5.020 ( -9.402 3.724 0.000) 10.113 5.058 ( 4.517 14.484 0.000) 15.172 5.200 ( 5.542 -1.796 0.000) 5.825 5.340 ( 2.079 1.961 0.000) 2.858 5.350 ( -1.417 -0.710 0.000) 1.585 5.381 ( 5.065 0.138 0.000) 5.067 5.551 ( 3.113 -4.059 0.000) 5.116 5.704 ( 3.287 -2.678 0.000) 4.240 5.911 ( -3.440 -2.750 0.000) 4.405 5.943 ( -0.265 1.242 0.000) 1.270 5.980 ( -0.445 0.060 0.000) 0.449 6.081 ( -2.173 -2.419 0.000) 3.252 6.218 ( 1.020 -1.696 0.000) 1.979 6.367 ( -0.248 -8.558 0.000) 8.561 6.667 ( 13.208 -1.683 0.000) 13.315 7.643 ( -5.708 -10.453 0.000) 11.910 ======================= Grid point 23 (15/96) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( 6.888 15.680 0.000) 17.127 1.948 ( 2.170 19.351 0.000) 19.472 2.400 ( -2.410 9.602 0.000) 9.900 2.601 ( -8.748 8.302 0.000) 12.060 2.732 ( -0.164 -1.781 0.000) 1.789 2.760 ( 3.059 -2.292 0.000) 3.822 2.899 ( -1.052 -4.869 0.000) 4.981 2.923 ( -0.630 2.340 0.000) 2.423 3.082 ( 2.824 3.666 0.000) 4.627 3.202 ( 12.369 16.350 0.000) 20.501 3.206 ( -3.638 -1.290 0.000) 3.860 3.406 ( -3.003 -3.580 0.000) 4.673 3.548 ( -7.056 -0.092 0.000) 7.056 3.658 ( -1.433 2.344 0.000) 2.748 3.882 ( 0.038 9.940 0.000) 9.940 4.130 ( -4.431 4.415 0.000) 6.255 4.211 ( 3.025 -4.964 0.000) 5.813 4.319 ( -1.437 7.686 0.000) 7.819 4.556 ( -2.307 2.581 0.000) 3.461 4.623 ( -6.791 0.257 0.000) 6.796 4.839 ( -2.357 12.866 0.000) 13.080 5.039 ( -4.724 18.595 0.000) 19.186 5.330 ( 5.467 -3.212 0.000) 6.340 5.400 ( 3.309 -2.775 0.000) 4.319 5.439 ( 7.253 -2.599 0.000) 7.704 5.456 ( 1.113 -0.935 0.000) 1.454 5.572 ( -0.416 -8.944 0.000) 8.954 5.785 ( 0.790 -3.647 0.000) 3.731 5.807 ( -2.784 -0.766 0.000) 2.888 5.924 ( -1.658 2.646 0.000) 3.122 5.985 ( 0.974 -2.333 0.000) 2.528 6.040 ( -1.331 -1.334 0.000) 1.884 6.267 ( 2.628 -2.081 0.000) 3.353 6.355 ( -1.020 -5.353 0.000) 5.449 6.969 ( 14.088 -4.311 0.000) 14.733 7.479 ( -9.242 -8.118 0.000) 12.301 ======================= Grid point 24 (16/96) ======================= q-point: (-0.50 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( -4.568 11.841 0.000) 12.691 1.925 ( 4.568 11.841 0.000) 12.691 2.426 ( -5.627 13.402 0.000) 14.536 2.426 ( 5.627 13.402 0.000) 14.536 2.765 ( -1.827 -1.570 0.000) 2.409 2.765 ( 1.827 -1.570 0.000) 2.409 2.899 ( -1.081 -0.802 0.000) 1.346 2.899 ( 1.081 -0.802 0.000) 1.346 3.137 ( -2.810 0.364 0.000) 2.834 3.137 ( 2.810 0.364 0.000) 2.834 3.365 ( -0.975 -3.874 0.000) 3.995 3.365 ( 0.975 -3.874 0.000) 3.995 3.573 ( -7.544 5.611 0.000) 9.401 3.573 ( 7.544 5.611 0.000) 9.401 3.943 ( -7.383 17.093 0.000) 18.619 3.943 ( 7.383 17.093 0.000) 18.619 4.302 ( -3.354 -3.371 0.000) 4.755 4.302 ( 3.354 -3.371 0.000) 4.755 4.513 ( -0.457 1.634 0.000) 1.697 4.513 ( 0.457 1.634 0.000) 1.697 4.913 ( -6.156 16.984 0.000) 18.065 4.913 ( 6.156 16.984 0.000) 18.065 5.425 ( -2.978 -3.899 0.000) 4.906 5.425 ( 2.978 -3.899 0.000) 4.906 5.478 ( -2.728 -3.748 0.000) 4.636 5.478 ( 2.728 -3.748 0.000) 4.636 5.651 ( -7.071 -6.127 0.000) 9.356 5.651 ( 7.071 -6.127 0.000) 9.356 5.874 ( -3.008 1.975 0.000) 3.598 5.874 ( 3.008 1.975 0.000) 3.598 6.012 ( -1.370 -2.322 0.000) 2.696 6.012 ( 1.370 -2.322 0.000) 2.696 6.320 ( -2.197 -2.779 0.000) 3.543 6.320 ( 2.197 -2.779 0.000) 3.543 7.251 ( -11.928 -6.229 0.000) 13.456 7.251 ( 11.928 -6.229 0.000) 13.456 ======================= Grid point 28 (17/96) ======================= q-point: ( 0.00 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.178 ( 0.000 21.879 0.000) 21.879 2.364 ( 0.000 25.686 0.000) 25.686 2.510 ( 0.000 4.170 0.000) 4.170 2.609 ( 0.000 -0.445 0.000) 0.445 2.668 ( 0.000 -3.441 0.000) 3.441 2.725 ( 0.000 -3.785 0.000) 3.785 2.881 ( 0.000 -3.277 0.000) 3.277 3.021 ( 0.000 2.185 0.000) 2.185 3.229 ( 0.000 3.936 0.000) 3.936 3.288 ( 0.000 10.916 0.000) 10.916 3.292 ( 0.000 -4.954 0.000) 4.954 3.405 ( 0.000 -9.156 0.000) 9.156 3.606 ( 0.000 4.129 0.000) 4.129 3.826 ( 0.000 0.324 0.000) 0.324 4.080 ( 0.000 7.455 0.000) 7.455 4.139 ( 0.000 5.097 0.000) 5.097 4.153 ( 0.000 -8.968 0.000) 8.968 4.361 ( 0.000 9.989 0.000) 9.989 4.653 ( 0.000 5.594 0.000) 5.594 4.924 ( 0.000 -5.145 0.000) 5.145 5.009 ( 0.000 -6.091 0.000) 6.091 5.125 ( 0.000 0.490 0.000) 0.490 5.269 ( 0.000 4.538 0.000) 4.538 5.340 ( 0.000 -4.580 0.000) 4.580 5.356 ( 0.000 9.371 0.000) 9.371 5.373 ( 0.000 -0.145 0.000) 0.145 5.482 ( 0.000 -4.936 0.000) 4.936 5.666 ( 0.000 6.622 0.000) 6.622 5.906 ( 0.000 -2.139 0.000) 2.139 6.005 ( 0.000 0.510 0.000) 0.510 6.043 ( 0.000 -2.492 0.000) 2.492 6.126 ( 0.000 4.447 0.000) 4.447 6.185 ( 0.000 -2.970 0.000) 2.970 6.219 ( 0.000 7.075 0.000) 7.075 6.444 ( 0.000 -4.965 0.000) 4.965 7.430 ( 0.000 -16.284 0.000) 16.284 ======================= Grid point 29 (18/96) ======================= q-point: ( 0.17 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.114 ( -3.489 18.999 0.000) 19.317 2.360 ( -1.202 22.031 0.000) 22.064 2.554 ( 0.119 4.597 0.000) 4.599 2.636 ( 4.229 -0.906 0.000) 4.325 2.678 ( 0.706 -2.704 0.000) 2.795 2.722 ( 0.762 -1.520 0.000) 1.700 2.900 ( 1.623 -2.868 0.000) 3.295 2.967 ( -5.286 2.465 0.000) 5.832 3.193 ( -2.573 4.878 0.000) 5.515 3.223 ( -3.791 -4.992 0.000) 6.268 3.322 ( 2.622 7.842 0.000) 8.269 3.401 ( -1.701 -5.322 0.000) 5.587 3.660 ( 3.799 2.406 0.000) 4.497 3.738 ( -6.714 2.327 0.000) 7.106 4.077 ( -0.404 0.750 0.000) 0.852 4.126 ( -1.630 -5.356 0.000) 5.599 4.148 ( 1.908 13.058 0.000) 13.197 4.406 ( 3.471 4.725 0.000) 5.863 4.650 ( -0.865 4.980 0.000) 5.054 4.800 ( -9.292 -3.299 0.000) 9.860 5.091 ( 6.436 -8.015 0.000) 10.279 5.188 ( -5.996 10.195 0.000) 11.828 5.213 ( 7.602 2.276 0.000) 7.935 5.334 ( -0.776 -1.587 0.000) 1.767 5.370 ( -0.000 0.142 0.000) 0.142 5.417 ( 3.625 3.615 0.000) 5.119 5.444 ( -3.105 -7.346 0.000) 7.975 5.734 ( 4.146 5.008 0.000) 6.502 5.859 ( -3.241 -0.785 0.000) 3.335 5.981 ( -1.695 0.295 0.000) 1.721 6.032 ( -1.112 -2.387 0.000) 2.633 6.105 ( -1.868 5.367 0.000) 5.683 6.181 ( 1.012 -1.870 0.000) 2.127 6.252 ( 2.355 5.430 0.000) 5.919 6.583 ( 10.623 -6.863 0.000) 12.647 7.386 ( -3.976 -15.436 0.000) 15.940 ======================= Grid point 30 (19/96) ======================= q-point: ( 0.33 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.088 ( 1.374 14.750 0.000) 14.814 2.283 ( -5.502 14.056 0.000) 15.095 2.545 ( 0.699 4.281 0.000) 4.338 2.699 ( 0.980 -2.070 0.000) 2.290 2.712 ( 1.555 -1.731 0.000) 2.327 2.781 ( 0.702 8.660 0.000) 8.689 2.813 ( -4.226 -2.730 0.000) 5.031 2.940 ( 1.493 -1.332 0.000) 2.001 3.152 ( -0.704 4.349 0.000) 4.406 3.172 ( -1.228 -1.679 0.000) 2.080 3.341 ( -3.151 -2.977 0.000) 4.335 3.350 ( -1.653 -0.061 0.000) 1.654 3.626 ( -1.396 7.206 0.000) 7.340 3.709 ( -0.014 3.366 0.000) 3.366 4.087 ( 1.693 -1.241 0.000) 2.099 4.119 ( 1.044 -3.901 0.000) 4.038 4.235 ( 5.923 16.846 0.000) 17.857 4.466 ( 0.722 4.114 0.000) 4.176 4.596 ( -3.800 2.077 0.000) 4.331 4.598 ( -8.105 -1.533 0.000) 8.249 5.085 ( -2.086 11.652 0.000) 11.838 5.248 ( 5.047 -4.261 0.000) 6.605 5.267 ( -3.170 1.103 0.000) 3.356 5.373 ( 0.256 -0.341 0.000) 0.426 5.375 ( 2.686 -5.452 0.000) 6.078 5.424 ( 5.319 -1.328 0.000) 5.482 5.460 ( -0.138 0.424 0.000) 0.445 5.699 ( -5.634 -3.468 0.000) 6.616 5.891 ( 4.277 7.294 0.000) 8.456 5.951 ( -0.792 -0.767 0.000) 1.103 6.002 ( -1.493 -2.021 0.000) 2.513 6.052 ( -2.806 5.472 0.000) 6.150 6.228 ( 2.876 -0.732 0.000) 2.968 6.292 ( 0.967 3.588 0.000) 3.716 6.836 ( 12.027 -9.301 0.000) 15.204 7.265 ( -7.269 -13.525 0.000) 15.354 ======================= Grid point 31 (20/96) ======================= q-point: (-0.50 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.162 ( -5.051 11.908 0.000) 12.935 2.162 ( 5.051 11.908 0.000) 12.935 2.622 ( -6.558 4.605 0.000) 8.013 2.622 ( 6.558 4.605 0.000) 8.013 2.715 ( -0.589 -2.260 0.000) 2.335 2.715 ( 0.589 -2.260 0.000) 2.335 2.917 ( -4.329 1.408 0.000) 4.553 2.917 ( 4.329 1.408 0.000) 4.553 3.155 ( -0.524 2.119 0.000) 2.183 3.155 ( 0.524 2.119 0.000) 2.183 3.300 ( -0.397 -2.348 0.000) 2.381 3.300 ( 0.397 -2.348 0.000) 2.381 3.667 ( -3.173 5.337 0.000) 6.209 3.667 ( 3.173 5.337 0.000) 6.209 4.129 ( -1.101 -2.002 0.000) 2.284 4.129 ( 1.101 -2.002 0.000) 2.284 4.381 ( -6.948 12.116 0.000) 13.966 4.381 ( 6.948 12.116 0.000) 13.966 4.529 ( -1.174 0.423 0.000) 1.248 4.529 ( 1.174 0.423 0.000) 1.248 5.127 ( -5.350 4.582 0.000) 7.044 5.127 ( 5.350 4.582 0.000) 7.044 5.375 ( -0.890 0.207 0.000) 0.914 5.375 ( 0.890 0.207 0.000) 0.914 5.407 ( -4.036 -5.137 0.000) 6.533 5.407 ( 4.036 -5.137 0.000) 6.533 5.570 ( -6.292 -1.121 0.000) 6.392 5.570 ( 6.292 -1.121 0.000) 6.392 5.949 ( -0.149 0.462 0.000) 0.486 5.949 ( 0.149 0.462 0.000) 0.486 5.994 ( -1.995 3.541 0.000) 4.065 5.994 ( 1.995 3.541 0.000) 4.065 6.283 ( -1.775 1.581 0.000) 2.377 6.283 ( 1.775 1.581 0.000) 2.377 7.077 ( -10.124 -11.433 0.000) 15.271 7.077 ( 10.124 -11.433 0.000) 15.271 ======================= Grid point 35 (21/96) ======================= q-point: ( 0.00 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.529 ( 0.000 10.851 0.000) 10.851 2.564 ( 0.000 1.482 0.000) 1.482 2.618 ( 0.000 3.682 0.000) 3.682 2.632 ( 0.000 -0.261 0.000) 0.261 2.651 ( 0.000 -1.709 0.000) 1.709 2.783 ( 0.000 -7.256 0.000) 7.256 2.826 ( 0.000 18.726 0.000) 18.726 3.071 ( 0.000 0.111 0.000) 0.111 3.157 ( 0.000 -6.467 0.000) 6.467 3.228 ( 0.000 -7.828 0.000) 7.828 3.299 ( 0.000 3.167 0.000) 3.167 3.351 ( 0.000 -1.520 0.000) 1.520 3.733 ( 0.000 8.457 0.000) 8.457 3.873 ( 0.000 4.517 0.000) 4.517 3.936 ( 0.000 -11.641 0.000) 11.641 3.991 ( 0.000 -6.693 0.000) 6.693 4.482 ( 0.000 17.675 0.000) 17.675 4.566 ( 0.000 10.695 0.000) 10.695 4.772 ( 0.000 -9.688 0.000) 9.688 4.791 ( 0.000 -13.940 0.000) 13.940 4.880 ( 0.000 16.307 0.000) 16.307 5.129 ( 0.000 -3.351 0.000) 3.351 5.266 ( 0.000 -2.532 0.000) 2.532 5.300 ( 0.000 1.376 0.000) 1.376 5.308 ( 0.000 -9.734 0.000) 9.734 5.337 ( 0.000 -2.279 0.000) 2.279 5.601 ( 0.000 11.661 0.000) 11.661 5.760 ( 0.000 -2.754 0.000) 2.754 5.926 ( 0.000 5.307 0.000) 5.307 5.997 ( 0.000 -2.278 0.000) 2.278 6.011 ( 0.000 0.379 0.000) 0.379 6.040 ( 0.000 -3.268 0.000) 3.268 6.160 ( 0.000 2.398 0.000) 2.398 6.299 ( 0.000 -9.083 0.000) 9.083 6.631 ( 0.000 23.194 0.000) 23.194 7.066 ( 0.000 -20.479 0.000) 20.479 ======================= Grid point 36 (22/96) ======================= q-point: ( 0.17 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.417 ( -5.197 11.148 0.000) 12.300 2.560 ( -2.511 -4.048 0.000) 4.764 2.615 ( -3.286 2.498 0.000) 4.128 2.642 ( 0.017 -1.341 0.000) 1.341 2.687 ( 4.379 6.100 0.000) 7.509 2.810 ( -0.425 11.759 0.000) 11.767 2.815 ( 2.482 -5.841 0.000) 6.346 2.991 ( -6.537 -3.903 0.000) 7.613 3.155 ( 1.432 2.022 0.000) 2.478 3.275 ( 1.716 -7.181 0.000) 7.384 3.277 ( -1.862 3.857 0.000) 4.283 3.346 ( -0.804 -2.681 0.000) 2.799 3.760 ( 2.401 7.594 0.000) 7.964 3.833 ( -2.684 6.753 0.000) 7.267 3.949 ( 1.240 -10.719 0.000) 10.791 3.976 ( -0.716 -6.918 0.000) 6.955 4.512 ( 2.448 16.684 0.000) 16.863 4.535 ( -2.169 7.809 0.000) 8.105 4.690 ( -6.347 -7.318 0.000) 9.687 4.745 ( -3.410 -3.020 0.000) 4.555 4.979 ( 7.137 4.965 0.000) 8.694 5.211 ( 5.635 -7.747 0.000) 9.580 5.268 ( -1.156 -3.851 0.000) 4.021 5.291 ( 1.519 -2.962 0.000) 3.329 5.310 ( 0.174 2.647 0.000) 2.653 5.349 ( 0.553 -1.722 0.000) 1.809 5.564 ( -2.572 9.923 0.000) 10.251 5.724 ( -3.670 -5.350 0.000) 6.488 5.949 ( 1.848 4.645 0.000) 4.999 5.992 ( -1.447 1.146 0.000) 1.845 5.992 ( -0.574 -1.555 0.000) 1.658 6.039 ( -0.341 -3.955 0.000) 3.970 6.201 ( 4.346 6.465 0.000) 7.790 6.402 ( 8.305 -11.049 0.000) 13.822 6.618 ( -1.248 22.150 0.000) 22.185 7.037 ( -2.681 -19.774 0.000) 19.955 ======================= Grid point 37 (23/96) ======================= q-point: ( 0.33 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.347 ( -0.924 11.133 0.000) 11.171 2.500 ( -6.359 8.221 0.000) 10.393 2.519 ( -0.484 -6.092 0.000) 6.111 2.627 ( -2.160 -5.062 0.000) 5.503 2.753 ( 1.714 5.288 0.000) 5.559 2.812 ( -1.157 2.762 0.000) 2.995 2.868 ( 1.947 -5.470 0.000) 5.806 2.871 ( -2.076 -1.081 0.000) 2.340 3.193 ( 1.673 4.263 0.000) 4.580 3.237 ( -1.391 3.911 0.000) 4.151 3.280 ( -0.914 -3.661 0.000) 3.773 3.308 ( -2.520 -3.261 0.000) 4.121 3.801 ( -0.006 9.968 0.000) 9.968 3.814 ( 1.750 7.555 0.000) 7.755 3.983 ( 1.411 -7.723 0.000) 7.851 3.988 ( 2.152 -8.867 0.000) 9.124 4.510 ( 0.444 2.037 0.000) 2.085 4.560 ( -4.484 -2.576 0.000) 5.171 4.560 ( 1.191 11.251 0.000) 11.314 4.645 ( -5.637 1.573 0.000) 5.852 5.142 ( 7.057 -2.546 0.000) 7.502 5.192 ( -1.272 -5.020 0.000) 5.178 5.276 ( -3.331 6.334 0.000) 7.156 5.351 ( -0.659 -2.226 0.000) 2.321 5.358 ( 3.916 1.107 0.000) 4.070 5.397 ( 7.785 -2.389 0.000) 8.143 5.508 ( -2.887 5.613 0.000) 6.312 5.628 ( -4.491 -4.798 0.000) 6.572 5.959 ( -1.374 1.732 0.000) 2.211 5.969 ( -1.142 0.023 0.000) 1.143 5.981 ( 0.627 -0.549 0.000) 0.834 6.021 ( -1.234 -4.284 0.000) 4.458 6.335 ( 7.257 12.130 0.000) 14.135 6.573 ( -3.086 19.382 0.000) 19.626 6.607 ( 9.963 -13.542 0.000) 16.812 6.951 ( -5.384 -17.994 0.000) 18.782 ======================= Grid point 38 (24/96) ======================= q-point: (-0.50 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.382 ( -3.979 10.063 0.000) 10.821 2.382 ( 3.979 10.063 0.000) 10.821 2.554 ( -3.453 -7.357 0.000) 8.127 2.554 ( 3.453 -7.357 0.000) 8.127 2.775 ( -0.989 5.398 0.000) 5.488 2.775 ( 0.989 5.398 0.000) 5.488 2.882 ( -0.660 -4.642 0.000) 4.689 2.882 ( 0.660 -4.642 0.000) 4.689 3.220 ( -0.716 3.286 0.000) 3.363 3.220 ( 0.716 3.286 0.000) 3.363 3.266 ( -0.547 -1.599 0.000) 1.690 3.266 ( 0.547 -1.599 0.000) 1.690 3.819 ( -0.965 9.821 0.000) 9.868 3.819 ( 0.965 9.821 0.000) 9.868 4.012 ( -0.455 -8.640 0.000) 8.652 4.012 ( 0.455 -8.640 0.000) 8.652 4.537 ( -2.461 2.423 0.000) 3.453 4.537 ( 2.461 2.423 0.000) 3.453 4.549 ( -2.474 1.444 0.000) 2.865 4.549 ( 2.474 1.444 0.000) 2.865 5.198 ( -2.965 4.337 0.000) 5.254 5.198 ( 2.965 4.337 0.000) 5.254 5.293 ( -5.109 -5.143 0.000) 7.249 5.293 ( 5.109 -5.143 0.000) 7.249 5.437 ( -3.413 4.858 0.000) 5.937 5.437 ( 3.413 4.858 0.000) 5.937 5.535 ( -4.866 -3.742 0.000) 6.138 5.535 ( 4.866 -3.742 0.000) 6.138 5.946 ( -0.403 1.080 0.000) 1.152 5.946 ( 0.403 1.080 0.000) 1.152 5.996 ( -0.909 -3.197 0.000) 3.324 5.996 ( 0.909 -3.197 0.000) 3.324 6.479 ( -5.700 15.932 0.000) 16.920 6.479 ( 5.700 15.932 0.000) 16.920 6.805 ( -8.164 -15.796 0.000) 17.781 6.805 ( 8.164 -15.796 0.000) 17.781 ======================= Grid point 77 (25/96) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( 0.000 0.000 27.100) 27.100 0.633 ( 0.000 0.000 31.255) 31.255 0.848 ( 0.000 0.000 41.312) 41.312 2.545 ( 0.000 0.000 -3.591) 3.591 2.700 ( 0.000 0.000 2.388) 2.388 2.753 ( 0.000 0.000 -18.805) 18.805 2.780 ( 0.000 0.000 -1.111) 1.111 2.875 ( 0.000 0.000 1.542) 1.542 3.189 ( 0.000 0.000 2.048) 2.048 3.209 ( 0.000 0.000 -2.780) 2.780 3.223 ( 0.000 0.000 6.640) 6.640 3.515 ( 0.000 0.000 12.294) 12.294 3.724 ( 0.000 0.000 2.402) 2.402 3.747 ( 0.000 0.000 -11.201) 11.201 3.838 ( 0.000 0.000 2.134) 2.134 3.974 ( 0.000 0.000 -1.581) 1.581 3.988 ( 0.000 0.000 -0.407) 0.407 4.072 ( 0.000 0.000 -2.550) 2.550 4.230 ( 0.000 0.000 -7.333) 7.333 4.772 ( 0.000 0.000 -11.412) 11.412 4.784 ( 0.000 0.000 5.243) 5.243 5.005 ( 0.000 0.000 1.439) 1.439 5.103 ( 0.000 0.000 5.783) 5.783 5.310 ( 0.000 0.000 -3.509) 3.509 5.499 ( 0.000 0.000 5.340) 5.340 5.569 ( 0.000 0.000 -3.195) 3.195 5.787 ( 0.000 0.000 -7.106) 7.106 5.825 ( 0.000 0.000 0.983) 0.983 5.923 ( 0.000 0.000 -1.201) 1.201 5.943 ( 0.000 0.000 -0.814) 0.814 6.096 ( 0.000 0.000 6.482) 6.482 6.107 ( 0.000 0.000 0.126) 0.126 6.140 ( 0.000 0.000 -0.371) 0.371 6.225 ( 0.000 0.000 -11.724) 11.724 7.001 ( 0.000 0.000 17.202) 17.202 7.870 ( 0.000 0.000 -3.240) 3.240 ======================= Grid point 78 (26/96) ======================= q-point: ( 0.17 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( 19.269 0.000 15.830) 24.938 0.887 ( 19.956 0.000 21.732) 29.505 1.330 ( 33.538 0.000 25.970) 42.417 2.417 ( -12.728 0.000 10.522) 16.514 2.571 ( -2.781 0.000 -15.017) 15.272 2.690 ( -11.414 0.000 -1.537) 11.517 2.816 ( 1.241 0.000 -13.563) 13.619 2.884 ( 3.165 0.000 0.668) 3.235 3.121 ( -3.887 0.000 5.756) 6.945 3.191 ( -2.040 0.000 -4.026) 4.513 3.215 ( -0.893 0.000 4.827) 4.909 3.523 ( 1.328 0.000 11.131) 11.210 3.747 ( -3.524 0.000 0.635) 3.580 3.810 ( 6.545 0.000 2.180) 6.899 3.857 ( 6.302 0.000 -7.842) 10.060 3.914 ( -5.163 0.000 0.043) 5.163 3.930 ( -16.610 0.000 3.707) 17.018 4.106 ( 5.370 0.000 0.118) 5.371 4.107 ( 1.575 0.000 -1.897) 2.466 4.619 ( -15.836 0.000 1.676) 15.924 4.701 ( -11.596 0.000 8.736) 14.518 4.853 ( 3.770 0.000 -17.437) 17.840 5.172 ( -3.577 0.000 -1.213) 3.777 5.342 ( 0.216 0.000 -1.822) 1.834 5.538 ( 1.696 0.000 -4.850) 5.138 5.699 ( 8.744 0.000 3.640) 9.471 5.840 ( 1.366 0.000 0.853) 1.611 5.861 ( 7.854 0.000 -9.266) 12.146 5.891 ( -9.464 0.000 -14.695) 17.479 5.944 ( 0.083 0.000 -0.723) 0.728 6.039 ( 7.915 0.000 4.519) 9.114 6.103 ( -0.342 0.000 0.065) 0.348 6.130 ( -0.897 0.000 -0.335) 0.958 6.591 ( 19.852 0.000 -1.189) 19.887 6.935 ( -5.140 0.000 18.864) 19.552 7.750 ( -7.382 0.000 0.943) 7.442 ======================= Grid point 79 (27/96) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( 21.580 0.000 9.857) 23.724 1.373 ( 23.897 0.000 12.889) 27.151 1.931 ( 1.973 0.000 11.995) 12.156 2.245 ( 14.611 0.000 6.324) 15.921 2.340 ( -19.491 0.000 4.624) 20.032 2.593 ( 6.315 0.000 -8.558) 10.635 2.874 ( -3.858 0.000 -4.327) 5.797 2.895 ( 4.964 0.000 -14.640) 15.458 3.072 ( -0.314 0.000 9.640) 9.645 3.119 ( -4.418 0.000 -6.985) 8.265 3.178 ( -2.514 0.000 6.758) 7.211 3.578 ( 3.641 0.000 8.743) 9.471 3.623 ( -10.849 0.000 1.201) 10.916 3.673 ( -4.812 0.000 6.989) 8.485 3.793 ( -5.789 0.000 2.297) 6.228 3.839 ( -14.501 0.000 -0.471) 14.508 3.955 ( 6.259 0.000 1.159) 6.366 4.116 ( -0.913 0.000 -1.044) 1.387 4.184 ( 2.685 0.000 1.165) 2.926 4.257 ( -7.532 0.000 -1.249) 7.635 4.585 ( -1.580 0.000 4.080) 4.375 4.794 ( -9.029 0.000 -3.035) 9.525 5.162 ( 7.864 0.000 -17.690) 19.359 5.427 ( 3.678 0.000 -0.747) 3.753 5.565 ( 0.398 0.000 -3.283) 3.307 5.683 ( -9.407 0.000 -20.943) 22.958 5.859 ( 5.531 0.000 -3.962) 6.804 5.879 ( 2.065 0.000 0.507) 2.126 5.942 ( -0.427 0.000 -0.434) 0.609 5.960 ( 1.451 0.000 -7.805) 7.938 6.095 ( -0.370 0.000 -0.081) 0.379 6.107 ( -1.058 0.000 -0.263) 1.090 6.262 ( 12.113 0.000 14.652) 19.011 6.744 ( -8.227 0.000 16.547) 18.479 7.031 ( 16.332 0.000 1.669) 16.417 7.581 ( -8.916 0.000 -0.021) 8.916 ======================= Grid point 80 (28/96) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( -18.329 0.000 10.263) 21.006 1.635 ( 18.329 0.000 10.263) 21.006 1.880 ( -22.871 0.000 7.996) 24.228 1.880 ( 22.871 0.000 7.996) 24.228 2.622 ( -10.912 0.000 -9.594) 14.530 2.622 ( 10.912 0.000 -9.594) 14.530 3.010 ( -5.495 0.000 -10.956) 12.257 3.010 ( 5.495 0.000 -10.956) 12.257 3.034 ( -12.155 0.000 7.739) 14.409 3.034 ( 12.155 0.000 7.739) 14.409 3.219 ( -18.434 0.000 7.376) 19.855 3.219 ( 18.434 0.000 7.376) 19.855 3.614 ( -0.991 0.000 6.010) 6.091 3.614 ( 0.991 0.000 6.010) 6.091 3.674 ( -5.161 0.000 5.540) 7.571 3.674 ( 5.161 0.000 5.540) 7.571 4.065 ( -3.797 0.000 0.015) 3.797 4.065 ( 3.797 0.000 0.015) 3.797 4.226 ( -0.771 0.000 -2.399) 2.520 4.226 ( 0.771 0.000 -2.399) 2.520 4.626 ( -5.338 0.000 2.176) 5.765 4.626 ( 5.338 0.000 2.176) 5.765 5.374 ( -9.404 0.000 -17.087) 19.504 5.374 ( 9.404 0.000 -17.087) 19.504 5.566 ( -1.454 0.000 -6.706) 6.862 5.566 ( 1.454 0.000 -6.706) 6.862 5.921 ( -1.592 0.000 0.035) 1.593 5.921 ( 1.592 0.000 0.035) 1.593 5.945 ( -2.509 0.000 -6.948) 7.387 5.945 ( 2.509 0.000 -6.948) 7.387 6.092 ( -0.250 0.000 -0.202) 0.322 6.092 ( 0.250 0.000 -0.202) 0.322 6.523 ( -11.627 0.000 17.721) 21.194 6.523 ( 11.627 0.000 17.721) 21.194 7.350 ( -12.795 0.000 -0.217) 12.797 7.350 ( 12.795 0.000 -0.217) 12.797 ======================= Grid point 84 (29/96) ======================= q-point: ( 0.00 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( 0.000 15.377 15.134) 21.576 0.787 ( 0.000 20.798 17.747) 27.340 1.407 ( 0.000 37.492 31.143) 48.739 2.551 ( 0.000 0.704 -3.366) 3.439 2.618 ( 0.000 -4.513 -8.841) 9.927 2.793 ( 0.000 1.397 -1.189) 1.834 2.827 ( 0.000 1.834 -8.058) 8.264 2.893 ( 0.000 3.451 2.383) 4.193 3.104 ( 0.000 -5.820 2.957) 6.528 3.163 ( 0.000 -2.566 2.751) 3.762 3.349 ( 0.000 6.231 0.879) 6.293 3.504 ( 0.000 -0.635 9.447) 9.469 3.709 ( 0.000 -6.668 -2.607) 7.160 3.767 ( 0.000 3.393 0.168) 3.397 3.791 ( 0.000 3.161 -9.209) 9.737 3.948 ( 0.000 1.907 5.821) 6.126 3.977 ( 0.000 2.895 -0.999) 3.063 4.254 ( 0.000 15.681 -1.248) 15.731 4.368 ( 0.000 2.852 -3.472) 4.493 4.701 ( 0.000 -3.526 2.401) 4.266 4.763 ( 0.000 -0.729 -13.886) 13.905 5.012 ( 0.000 0.717 0.897) 1.148 5.042 ( 0.000 -3.701 8.185) 8.983 5.303 ( 0.000 -0.643 -4.602) 4.647 5.478 ( 0.000 -1.872 5.553) 5.860 5.546 ( 0.000 -2.641 -2.916) 3.935 5.621 ( 0.000 -7.627 2.733) 8.102 5.864 ( 0.000 3.215 1.806) 3.687 5.887 ( 0.000 -3.281 -1.199) 3.494 5.979 ( 0.000 -1.031 1.959) 2.214 6.114 ( 0.000 2.932 -2.680) 3.972 6.120 ( 0.000 -2.418 0.194) 2.426 6.197 ( 0.000 -2.568 -11.208) 11.498 6.255 ( 0.000 7.709 -0.555) 7.729 6.950 ( 0.000 -4.978 17.159) 17.867 7.887 ( 0.000 -0.876 -7.709) 7.759 ======================= Grid point 85 (30/96) ======================= q-point: ( 0.17 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 18.112 11.539 9.852) 23.628 1.006 ( 17.873 14.655 15.027) 27.569 1.696 ( 23.784 30.096 23.106) 44.781 2.418 ( -12.166 0.359 7.644) 14.373 2.556 ( -1.922 -0.631 -13.975) 14.120 2.750 ( -11.333 3.871 2.716) 12.280 2.813 ( 2.930 0.677 -14.833) 15.134 2.886 ( 1.039 0.264 0.624) 1.240 3.061 ( -2.519 -4.207 4.250) 6.489 3.156 ( -0.876 -2.380 2.607) 3.637 3.306 ( -3.051 5.062 1.271) 6.046 3.524 ( 1.499 0.139 8.150) 8.288 3.661 ( -2.494 -6.469 0.885) 6.990 3.790 ( -4.243 -0.986 4.169) 6.030 3.869 ( 2.418 4.936 -2.675) 6.112 3.881 ( 5.493 1.624 -4.290) 7.156 4.008 ( -5.924 2.894 -1.166) 6.696 4.231 ( 1.308 10.260 2.341) 10.605 4.301 ( -3.282 13.439 -3.506) 14.271 4.589 ( -8.738 -2.777 1.562) 9.301 4.688 ( -15.602 -0.299 7.574) 17.345 4.843 ( 4.935 -0.280 -18.089) 18.752 5.137 ( -4.899 -3.096 -1.287) 5.936 5.336 ( 2.446 -0.426 -1.949) 3.156 5.460 ( 1.004 -5.623 -0.455) 5.730 5.654 ( 7.599 -4.300 3.003) 9.234 5.694 ( 5.788 -7.349 -6.143) 11.191 5.856 ( -4.342 -1.047 -6.120) 7.577 5.887 ( 0.134 2.438 0.459) 2.485 5.955 ( 1.256 -2.385 2.686) 3.805 6.105 ( 0.942 -1.016 -0.895) 1.649 6.128 ( 0.339 1.045 0.177) 1.112 6.139 ( 2.223 3.270 -2.783) 4.836 6.604 ( 19.166 1.108 -1.842) 19.286 6.896 ( -4.656 -4.156 17.664) 18.734 7.771 ( -8.357 0.398 -3.584) 9.102 ======================= Grid point 86 (31/96) ======================= q-point: ( 0.33 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( 19.966 7.206 6.776) 22.282 1.449 ( 21.489 8.151 12.446) 26.136 2.062 ( -10.527 9.362 9.517) 17.001 2.293 ( 8.036 6.783 0.168) 10.518 2.447 ( -5.062 9.722 7.694) 13.391 2.613 ( 8.373 2.587 -4.591) 9.893 2.846 ( -2.937 -2.232 -6.142) 7.165 2.914 ( 4.547 1.606 -11.557) 12.523 3.032 ( -0.070 -2.658 5.110) 5.761 3.122 ( -1.962 -0.817 2.693) 3.431 3.223 ( -4.702 3.460 3.107) 6.613 3.560 ( -1.079 -1.646 1.304) 2.361 3.599 ( -1.041 -1.470 7.095) 7.320 3.670 ( -5.135 -0.406 6.808) 8.537 3.779 ( -9.141 -2.175 0.774) 9.428 3.835 ( -11.802 2.223 1.538) 12.108 4.054 ( 5.762 7.958 -1.401) 9.924 4.197 ( -3.695 8.634 -3.669) 10.083 4.281 ( 1.179 6.610 0.343) 6.723 4.341 ( -5.713 9.340 1.105) 11.004 4.545 ( -1.417 -3.657 3.875) 5.513 4.776 ( -10.040 -1.545 -1.698) 10.299 5.149 ( 9.063 -1.177 -18.604) 20.728 5.428 ( 3.470 0.113 -0.843) 3.573 5.502 ( 1.814 -5.158 -2.020) 5.829 5.639 ( -8.563 -3.769 -20.017) 22.096 5.781 ( 3.571 -6.306 -2.281) 7.598 5.829 ( 1.495 -5.698 -3.764) 6.991 5.918 ( 2.022 2.456 -0.574) 3.233 5.986 ( 0.335 -0.853 0.378) 0.991 6.104 ( 0.022 -0.437 1.851) 1.902 6.124 ( -0.354 0.989 1.809) 2.092 6.294 ( 10.210 2.043 9.394) 14.024 6.736 ( -8.178 -1.344 16.118) 18.124 7.014 ( 16.664 -1.437 -0.198) 16.727 7.577 ( -9.803 -0.687 -1.850) 10.000 ======================= Grid point 87 (32/96) ======================= q-point: (-0.50 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( -13.502 3.383 9.162) 16.664 1.662 ( 13.502 3.383 9.162) 16.664 1.979 ( -17.146 8.802 6.810) 20.441 1.979 ( 17.146 8.802 6.810) 20.441 2.645 ( -9.013 1.619 -9.368) 13.100 2.645 ( 9.013 1.619 -9.368) 13.100 3.005 ( -2.861 0.434 -5.801) 6.482 3.005 ( 2.861 0.434 -5.801) 6.482 3.077 ( -8.162 2.991 3.990) 9.565 3.077 ( 8.162 2.991 3.990) 9.565 3.244 ( -21.144 3.297 6.740) 22.436 3.244 ( 21.144 3.297 6.740) 22.436 3.599 ( -0.204 -1.198 6.215) 6.333 3.599 ( 0.204 -1.198 6.215) 6.333 3.669 ( -4.815 -0.641 5.005) 6.975 3.669 ( 4.815 -0.641 5.005) 6.975 4.151 ( -3.003 8.929 -2.300) 9.697 4.151 ( 3.003 8.929 -2.300) 9.697 4.301 ( -1.030 6.370 -1.744) 6.684 4.301 ( 1.030 6.370 -1.744) 6.684 4.592 ( -5.895 -2.767 2.853) 7.110 4.592 ( 5.895 -2.767 2.853) 7.110 5.372 ( -9.769 -0.299 -17.885) 20.381 5.372 ( 9.769 -0.299 -17.885) 20.381 5.523 ( -0.689 -3.551 -5.257) 6.381 5.523 ( 0.689 -3.551 -5.257) 6.381 5.831 ( -1.241 -6.759 -3.826) 7.865 5.831 ( 1.241 -6.759 -3.826) 7.865 5.964 ( -1.991 0.971 -1.515) 2.684 5.964 ( 1.991 0.971 -1.515) 2.684 6.113 ( -0.620 0.567 1.811) 1.997 6.113 ( 0.620 0.567 1.811) 1.997 6.528 ( -10.756 0.037 15.617) 18.963 6.528 ( 10.756 0.037 15.617) 18.963 7.335 ( -12.968 -1.438 -1.390) 13.121 7.335 ( 12.968 -1.438 -1.390) 13.121 ======================= Grid point 91 (33/96) ======================= q-point: ( 0.00 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( 0.000 27.681 -4.281) 28.010 1.254 ( 0.000 25.175 9.351) 26.855 2.167 ( 0.000 37.208 25.939) 45.357 2.544 ( 0.000 -2.918 -11.599) 11.961 2.580 ( 0.000 2.915 -4.475) 5.341 2.815 ( 0.000 -1.847 -2.721) 3.289 2.832 ( 0.000 2.553 -0.962) 2.728 2.990 ( 0.000 4.850 2.054) 5.267 2.993 ( 0.000 -5.174 3.252) 6.111 3.101 ( 0.000 -3.034 2.387) 3.860 3.416 ( 0.000 0.545 -0.550) 0.775 3.499 ( 0.000 -0.000 7.993) 7.993 3.651 ( 0.000 -0.329 -6.919) 6.926 3.810 ( 0.000 -1.185 -7.011) 7.111 3.849 ( 0.000 4.468 -3.142) 5.462 3.984 ( 0.000 -0.339 7.051) 7.059 4.118 ( 0.000 9.630 0.790) 9.663 4.360 ( 0.000 0.621 3.995) 4.043 4.605 ( 0.000 15.293 -2.746) 15.538 4.695 ( 0.000 0.617 1.995) 2.088 4.785 ( 0.000 6.776 -16.021) 17.395 4.994 ( 0.000 0.030 5.724) 5.724 5.027 ( 0.000 0.556 -1.305) 1.418 5.283 ( 0.000 -1.567 -7.772) 7.928 5.440 ( 0.000 -1.449 6.617) 6.774 5.458 ( 0.000 -5.079 2.542) 5.679 5.516 ( 0.000 -4.300 -0.255) 4.308 5.810 ( 0.000 -3.486 2.363) 4.211 5.922 ( 0.000 1.210 -0.269) 1.239 5.969 ( 0.000 0.145 0.369) 0.396 6.036 ( 0.000 -5.512 -0.856) 5.578 6.127 ( 0.000 -1.183 -0.985) 1.539 6.142 ( 0.000 -2.690 -7.396) 7.870 6.389 ( 0.000 5.460 -1.846) 5.764 6.817 ( 0.000 -8.103 17.102) 18.924 7.812 ( 0.000 -6.429 -7.505) 9.883 ======================= Grid point 92 (34/96) ======================= q-point: ( 0.17 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( 10.028 21.683 -0.249) 23.891 1.393 ( 11.695 22.733 7.882) 26.752 2.336 ( 11.789 26.636 15.601) 33.043 2.456 ( -6.340 9.118 3.529) 11.653 2.559 ( 0.215 1.055 -8.971) 9.035 2.764 ( -4.958 -0.943 -2.840) 5.791 2.865 ( 2.358 1.814 -3.650) 4.709 2.920 ( -5.187 3.909 0.749) 6.538 2.980 ( -0.795 -3.537 3.256) 4.872 3.097 ( -0.423 -3.279 3.168) 4.579 3.358 ( -3.431 0.250 2.338) 4.159 3.527 ( 1.250 -0.425 5.773) 5.922 3.607 ( -2.895 0.400 -4.301) 5.200 3.777 ( -4.251 -1.330 3.936) 5.944 3.865 ( -2.063 -0.949 -6.124) 6.531 3.992 ( 3.673 3.972 -0.035) 5.410 4.117 ( -1.152 7.891 -1.393) 8.095 4.373 ( 1.483 3.864 4.812) 6.347 4.550 ( -6.764 -0.579 0.437) 6.802 4.617 ( -4.499 16.654 -2.407) 17.418 4.717 ( -10.032 3.394 1.125) 10.650 4.888 ( 4.168 7.149 -14.899) 17.043 5.071 ( -6.200 -3.005 -1.601) 7.073 5.329 ( 4.745 -0.280 -2.016) 5.163 5.389 ( -0.302 -1.460 2.849) 3.216 5.540 ( 4.664 -6.835 -1.348) 8.384 5.575 ( 3.689 -5.445 -1.875) 6.839 5.823 ( -2.250 -1.396 -3.261) 4.201 5.889 ( -0.262 -3.773 1.932) 4.247 5.944 ( -0.201 1.793 -0.527) 1.879 6.055 ( 1.300 -3.515 2.214) 4.353 6.131 ( 0.018 -0.587 1.283) 1.411 6.158 ( 3.807 -0.985 -2.421) 4.618 6.624 ( 16.306 0.327 -2.569) 16.510 6.780 ( -3.316 -6.940 16.388) 18.103 7.728 ( -7.104 -4.907 -6.076) 10.557 ======================= Grid point 93 (35/96) ======================= q-point: ( 0.33 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.482 ( 15.225 13.160 2.186) 20.242 1.690 ( 13.962 15.523 10.312) 23.286 2.212 ( -10.334 6.960 2.215) 12.655 2.455 ( -6.982 7.278 -3.090) 10.548 2.601 ( -4.163 3.036 -4.741) 7.002 2.801 ( -4.482 2.407 -1.910) 5.434 2.849 ( 21.349 17.693 10.991) 29.827 2.952 ( 4.822 2.113 -8.889) 10.331 2.981 ( 0.938 -2.044 3.226) 3.932 3.088 ( 0.186 -2.367 5.612) 6.094 3.269 ( -5.296 0.824 4.037) 6.710 3.538 ( -0.905 -4.526 5.569) 7.233 3.556 ( -1.397 1.116 -2.106) 2.763 3.659 ( -6.040 -1.928 6.717) 9.237 3.747 ( -5.904 1.209 -2.610) 6.567 3.959 ( -10.602 9.749 2.071) 14.551 4.183 ( 6.491 4.070 -4.761) 9.020 4.357 ( -2.404 3.905 -1.069) 4.709 4.428 ( -2.931 0.399 1.425) 3.283 4.478 ( -2.536 9.109 -0.272) 9.460 4.633 ( -1.973 15.898 -0.456) 16.026 4.762 ( -11.042 1.945 1.988) 11.387 5.136 ( 9.810 0.769 -18.184) 20.676 5.410 ( 2.703 -2.745 -0.803) 3.935 5.438 ( 2.603 -0.090 -0.262) 2.617 5.542 ( -5.330 -5.980 -16.065) 17.951 5.643 ( 2.926 -7.002 -0.315) 7.595 5.747 ( -2.185 -2.498 -5.263) 6.222 5.938 ( 1.992 -2.781 3.197) 4.682 5.953 ( 0.911 -0.055 0.510) 1.046 6.072 ( 0.761 -2.814 3.754) 4.753 6.120 ( -0.914 -1.396 3.191) 3.601 6.307 ( 8.919 -0.813 6.165) 10.873 6.672 ( -6.481 -5.259 15.515) 17.618 6.983 ( 15.909 -1.867 -3.218) 16.338 7.539 ( -10.144 -3.584 -4.373) 11.614 ======================= Grid point 94 (36/96) ======================= q-point: (-0.50 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( -9.593 8.118 6.813) 14.295 1.778 ( 9.593 8.118 6.813) 14.295 2.190 ( -11.645 12.058 3.984) 17.230 2.190 ( 11.645 12.058 3.984) 17.230 2.666 ( -6.495 0.586 -8.126) 10.419 2.666 ( 6.495 0.586 -8.126) 10.419 3.002 ( -0.683 -1.026 -2.352) 2.655 3.002 ( 0.683 -1.026 -2.352) 2.655 3.127 ( -6.018 1.288 4.339) 7.531 3.127 ( 6.018 1.288 4.339) 7.531 3.374 ( -19.276 8.061 2.220) 21.011 3.374 ( 19.276 8.061 2.220) 21.011 3.546 ( -2.964 -3.552 6.939) 8.340 3.546 ( 2.964 -3.552 6.939) 8.340 3.722 ( -5.276 7.973 3.595) 10.214 3.722 ( 5.276 7.973 3.595) 10.214 4.307 ( -4.939 3.091 -6.986) 9.096 4.307 ( 4.939 3.091 -6.986) 9.096 4.438 ( -4.103 4.336 0.851) 6.030 4.438 ( 4.103 4.336 0.851) 6.030 4.611 ( -1.661 10.012 3.246) 10.656 4.611 ( 1.661 10.012 3.246) 10.656 5.355 ( -9.747 -1.463 -18.308) 20.792 5.355 ( 9.747 -1.463 -18.308) 20.792 5.459 ( -1.442 -2.510 -1.695) 3.355 5.459 ( 1.442 -2.510 -1.695) 3.355 5.703 ( -2.463 -5.427 -3.061) 6.700 5.703 ( 2.463 -5.427 -3.061) 6.700 5.961 ( -0.472 -1.411 0.746) 1.664 5.961 ( 0.472 -1.411 0.746) 1.664 6.096 ( -1.268 -2.208 3.955) 4.704 6.096 ( 1.268 -2.208 3.955) 4.704 6.505 ( -8.866 -2.628 12.601) 15.630 6.505 ( 8.866 -2.628 12.601) 15.630 7.293 ( -12.856 -3.055 -3.573) 13.689 7.293 ( 12.856 -3.055 -3.573) 13.689 ======================= Grid point 98 (37/96) ======================= q-point: ( 0.00 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( 0.000 27.714 -10.286) 29.562 1.749 ( 0.000 24.438 4.610) 24.869 2.507 ( 0.000 -0.616 -10.506) 10.524 2.566 ( 0.000 3.820 7.820) 8.704 2.767 ( 0.000 -2.900 0.270) 2.912 2.802 ( 0.000 6.467 3.657) 7.430 2.897 ( 0.000 -2.090 -0.757) 2.223 3.001 ( 0.000 21.916 9.749) 23.986 3.040 ( 0.000 -0.445 3.325) 3.355 3.086 ( 0.000 2.049 -0.973) 2.268 3.411 ( 0.000 -0.021 -5.200) 5.200 3.496 ( 0.000 -0.409 9.055) 9.064 3.617 ( 0.000 -4.128 -2.471) 4.811 3.770 ( 0.000 -2.292 -6.933) 7.302 3.953 ( 0.000 5.540 4.509) 7.142 3.958 ( 0.000 1.519 -7.455) 7.608 4.239 ( 0.000 0.369 0.645) 0.743 4.425 ( 0.000 4.490 9.109) 10.155 4.663 ( 0.000 -3.840 4.724) 6.088 4.778 ( 0.000 8.310 -13.220) 15.614 4.999 ( 0.000 -0.560 -1.041) 1.182 5.075 ( 0.000 9.495 -8.171) 12.527 5.102 ( 0.000 11.030 3.323) 11.520 5.241 ( 0.000 -2.227 -8.025) 8.329 5.376 ( 0.000 -3.251 3.771) 4.979 5.428 ( 0.000 -4.410 -0.851) 4.491 5.462 ( 0.000 5.337 6.396) 8.331 5.765 ( 0.000 -2.821 5.479) 6.163 5.878 ( 0.000 -2.128 -6.523) 6.862 5.968 ( 0.000 -0.768 1.284) 1.496 5.979 ( 0.000 0.559 -1.016) 1.160 6.088 ( 0.000 -2.365 -0.475) 2.412 6.098 ( 0.000 -1.800 -3.929) 4.321 6.452 ( 0.000 0.683 -2.970) 3.048 6.642 ( 0.000 -9.519 16.767) 19.280 7.638 ( 0.000 -11.178 -6.505) 12.933 ======================= Grid point 99 (38/96) ======================= q-point: ( 0.17 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.648 ( 2.667 23.166 -4.322) 23.716 1.862 ( 8.152 24.098 2.736) 25.587 2.448 ( -4.221 1.855 -3.726) 5.928 2.591 ( 0.235 2.172 -4.472) 4.977 2.740 ( -2.744 -1.404 -1.971) 3.659 2.829 ( 1.848 0.859 8.529) 8.769 2.911 ( 1.674 -0.785 -2.619) 3.206 2.996 ( -3.396 1.763 4.482) 5.893 3.044 ( -1.038 8.132 2.938) 8.708 3.068 ( 4.329 14.845 5.662) 16.468 3.358 ( -3.220 1.258 1.345) 3.709 3.479 ( -1.775 -4.697 3.682) 6.227 3.624 ( -0.480 0.629 -3.814) 3.895 3.726 ( -4.305 -2.715 -1.522) 5.312 3.911 ( -2.929 6.575 1.742) 7.405 4.020 ( 5.497 0.534 -4.016) 6.829 4.229 ( -1.093 0.635 -1.421) 1.901 4.427 ( -0.910 2.350 9.196) 9.535 4.543 ( -5.406 -0.139 -3.703) 6.554 4.769 ( -7.742 3.263 -3.723) 9.190 4.926 ( 0.424 12.628 -7.988) 14.949 5.049 ( -4.573 2.452 -1.848) 5.509 5.131 ( 2.274 11.066 -2.848) 11.651 5.324 ( 5.313 -0.790 -2.337) 5.858 5.382 ( 1.446 -0.406 1.292) 1.981 5.417 ( 0.126 -3.913 -1.516) 4.198 5.492 ( 1.408 -0.437 2.604) 2.993 5.792 ( 1.097 -5.392 3.135) 6.333 5.829 ( -2.016 2.185 -4.232) 5.172 5.962 ( -0.516 0.668 -0.072) 0.847 5.988 ( 0.580 -2.324 1.755) 2.969 6.094 ( -0.284 -2.884 0.703) 2.982 6.137 ( 4.435 -0.956 -1.154) 4.681 6.569 ( 4.341 -6.814 6.650) 10.464 6.663 ( 6.242 -4.341 5.408) 9.331 7.579 ( -5.300 -10.141 -6.063) 12.949 ======================= Grid point 100 (39/96) ======================= q-point: ( 0.33 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.776 ( 8.646 16.022 -0.141) 18.207 2.020 ( 4.160 16.710 7.750) 18.884 2.365 ( -1.622 8.796 -3.214) 9.504 2.578 ( -1.732 5.320 -4.843) 7.400 2.643 ( -4.654 2.118 -2.826) 5.842 2.803 ( -5.180 -0.315 2.200) 5.636 2.931 ( 1.171 -2.075 2.260) 3.284 2.997 ( 1.856 2.281 -8.114) 8.630 3.006 ( 1.201 -3.500 6.481) 7.463 3.237 ( 4.116 6.118 4.606) 8.694 3.297 ( 0.743 7.143 6.078) 9.409 3.436 ( -1.627 -5.191 3.299) 6.362 3.588 ( -3.463 1.720 -0.678) 3.926 3.606 ( -4.461 -1.000 0.198) 4.576 3.875 ( 0.979 12.401 0.183) 12.441 4.129 ( 1.354 4.124 1.013) 4.458 4.224 ( 1.519 -0.416 -2.862) 3.267 4.362 ( -4.139 2.452 6.079) 7.753 4.450 ( -3.321 1.704 -8.197) 9.007 4.604 ( -6.134 1.033 -1.878) 6.498 4.892 ( -2.818 13.245 1.675) 13.645 4.954 ( -2.881 10.327 -6.143) 12.357 5.228 ( 5.623 8.033 -8.206) 12.786 5.375 ( 1.213 -0.483 0.968) 1.625 5.411 ( -1.422 -4.964 -7.302) 8.943 5.446 ( 0.529 -0.729 -3.823) 3.928 5.530 ( 4.322 -3.456 2.777) 6.192 5.736 ( -3.651 1.487 -4.635) 6.085 5.876 ( 3.071 -2.184 4.660) 5.993 5.948 ( -0.797 0.002 0.286) 0.847 6.003 ( 1.012 -3.603 3.005) 4.800 6.073 ( -1.530 -3.130 2.195) 4.118 6.273 ( 7.413 -2.369 4.364) 8.922 6.540 ( -3.860 -7.720 13.333) 15.883 6.924 ( 13.743 -4.561 -4.339) 15.116 7.423 ( -8.900 -8.255 -5.318) 13.253 ======================= Grid point 101 (40/96) ======================= q-point: (-0.50 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.968 ( -7.653 10.798 4.522) 13.986 1.968 ( 7.653 10.798 4.522) 13.986 2.439 ( -7.336 12.479 1.427) 14.546 2.439 ( 7.336 12.479 1.427) 14.546 2.681 ( -5.263 1.166 -5.776) 7.901 2.681 ( 5.263 1.166 -5.776) 7.901 2.968 ( -1.650 -2.392 0.760) 3.004 2.968 ( 1.650 -2.392 0.760) 3.004 3.130 ( -6.942 -0.381 2.484) 7.383 3.130 ( 6.942 -0.381 2.484) 7.383 3.405 ( -2.592 -3.779 2.116) 5.047 3.405 ( 2.592 -3.779 2.116) 5.047 3.547 ( -1.594 2.860 -0.501) 3.312 3.547 ( 1.594 2.860 -0.501) 3.312 3.996 ( -9.437 17.109 4.822) 20.125 3.996 ( 9.437 17.109 4.822) 20.125 4.291 ( -3.999 -2.243 -2.341) 5.148 4.291 ( 3.999 -2.243 -2.341) 5.148 4.477 ( -5.517 1.047 -2.253) 6.051 4.477 ( 5.517 1.047 -2.253) 6.051 4.893 ( -2.393 12.940 -2.322) 13.363 4.893 ( 2.393 12.940 -2.322) 13.363 5.341 ( -4.562 1.286 -9.485) 10.603 5.341 ( 4.562 1.286 -9.485) 10.603 5.415 ( -2.102 -2.449 -1.015) 3.383 5.415 ( 2.102 -2.449 -1.015) 3.383 5.645 ( -5.048 0.086 -1.356) 5.228 5.645 ( 5.048 0.086 -1.356) 5.228 5.925 ( -1.483 -1.272 2.112) 2.877 5.925 ( 1.483 -1.272 2.112) 2.877 6.035 ( -1.838 -3.627 3.025) 5.068 6.035 ( 1.838 -3.627 3.025) 5.068 6.428 ( -6.495 -4.945 9.622) 12.619 6.428 ( 6.495 -4.945 9.622) 12.619 7.201 ( -11.732 -6.561 -4.818) 14.279 7.201 ( 11.732 -6.561 -4.818) 14.279 ======================= Grid point 105 (41/96) ======================= q-point: ( 0.00 0.36 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.158 ( 0.000 24.155 -11.845) 26.903 2.199 ( 0.000 20.569 1.117) 20.599 2.524 ( 0.000 2.303 -5.764) 6.207 2.619 ( 0.000 2.421 2.476) 3.463 2.708 ( 0.000 -2.854 2.022) 3.498 2.776 ( 0.000 -4.391 6.303) 7.682 2.868 ( 0.000 -1.408 -1.983) 2.433 3.040 ( 0.000 0.771 -1.247) 1.466 3.096 ( 0.000 -2.073 -1.430) 2.518 3.294 ( 0.000 -0.559 -3.723) 3.765 3.434 ( 0.000 1.882 6.481) 6.749 3.486 ( 0.000 -0.355 9.992) 9.998 3.595 ( 0.000 4.833 0.876) 4.911 3.736 ( 0.000 -0.959 -7.487) 7.548 3.993 ( 0.000 2.601 -6.502) 7.003 4.153 ( 0.000 -7.220 0.129) 7.221 4.199 ( 0.000 18.864 5.579) 19.671 4.509 ( 0.000 2.753 10.833) 11.178 4.602 ( 0.000 1.012 -3.561) 3.702 4.855 ( 0.000 -5.555 -9.378) 10.900 4.992 ( 0.000 3.243 -3.201) 4.557 5.093 ( 0.000 -4.845 -5.423) 7.272 5.220 ( 0.000 -1.083 -1.645) 1.970 5.311 ( 0.000 -1.761 2.231) 2.842 5.344 ( 0.000 1.392 0.347) 1.435 5.405 ( 0.000 11.128 5.733) 12.519 5.582 ( 0.000 -2.131 1.428) 2.565 5.688 ( 0.000 4.039 2.240) 4.619 5.865 ( 0.000 -1.896 -2.131) 2.852 5.980 ( 0.000 -0.597 -2.303) 2.380 6.047 ( 0.000 -1.526 0.194) 1.538 6.049 ( 0.000 -0.725 -1.740) 1.884 6.153 ( 0.000 17.607 -2.520) 17.787 6.411 ( 0.000 -4.734 -3.210) 5.719 6.447 ( 0.000 -9.922 14.708) 17.741 7.371 ( 0.000 -15.857 -5.656) 16.835 ======================= Grid point 106 (42/96) ======================= q-point: ( 0.17 0.36 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.081 ( -2.131 20.200 -4.288) 20.759 2.316 ( 4.699 21.017 -0.483) 21.541 2.496 ( -0.951 3.375 -4.830) 5.969 2.636 ( 0.909 2.386 -1.508) 2.965 2.704 ( -0.151 -2.246 0.455) 2.296 2.778 ( 0.424 -4.056 6.395) 7.585 2.892 ( 1.910 -1.675 -1.162) 2.794 2.998 ( -4.798 0.621 2.762) 5.571 3.065 ( -1.703 -1.017 -5.441) 5.791 3.274 ( -1.317 -0.925 -3.216) 3.597 3.375 ( -3.330 -3.204 7.040) 8.421 3.461 ( -2.190 3.364 4.589) 6.097 3.648 ( 1.486 2.838 -1.175) 3.413 3.721 ( -1.589 2.638 -1.245) 3.322 4.014 ( 2.988 0.155 -2.216) 3.724 4.122 ( -1.516 -3.451 -1.754) 4.157 4.210 ( 0.842 15.443 3.801) 15.926 4.464 ( -3.079 1.305 5.265) 6.237 4.560 ( -2.843 2.662 -5.585) 6.809 4.779 ( -6.478 -2.382 -3.591) 7.781 5.075 ( -0.256 -0.519 -12.764) 12.777 5.108 ( 6.934 -0.235 -0.954) 7.003 5.230 ( -0.143 2.003 1.655) 2.602 5.313 ( 0.588 1.780 4.308) 4.698 5.353 ( -0.360 -2.006 2.017) 2.867 5.413 ( 3.312 6.014 1.169) 6.964 5.558 ( -2.409 -0.755 2.465) 3.529 5.761 ( 5.161 5.856 2.558) 8.214 5.839 ( -1.731 -1.967 -0.427) 2.655 5.968 ( -0.969 -0.502 -1.456) 1.819 6.037 ( -0.934 -1.253 -0.295) 1.590 6.056 ( 0.104 1.673 -1.027) 1.966 6.173 ( 2.044 12.114 -1.764) 12.411 6.403 ( -0.440 -8.710 10.226) 13.440 6.558 ( 9.074 -7.041 -0.994) 11.528 7.329 ( -3.863 -15.118 -5.537) 16.557 ======================= Grid point 107 (43/96) ======================= q-point: ( 0.33 0.36 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.093 ( 3.095 15.676 -0.315) 15.982 2.301 ( -4.528 11.113 4.517) 12.822 2.554 ( 4.329 9.111 -1.916) 10.267 2.653 ( 0.980 2.422 -3.989) 4.768 2.702 ( -0.371 1.276 -2.055) 2.447 2.785 ( -2.679 1.299 4.082) 5.052 2.863 ( -1.454 -4.557 2.299) 5.307 2.951 ( 0.821 -2.267 2.832) 3.719 3.042 ( 0.646 1.740 -6.984) 7.226 3.258 ( -1.031 -0.849 -0.638) 1.480 3.316 ( -2.674 -3.365 3.659) 5.645 3.378 ( -4.243 -1.810 0.996) 4.720 3.633 ( -1.781 3.087 -6.464) 7.382 3.667 ( -3.080 6.337 3.219) 7.747 4.102 ( 3.009 -5.761 -1.006) 6.577 4.125 ( 2.194 -0.618 0.760) 2.402 4.264 ( 4.692 15.145 2.152) 16.000 4.416 ( -1.164 1.208 -5.424) 5.678 4.501 ( -2.105 3.283 -2.233) 4.494 4.620 ( -7.609 1.448 0.098) 7.746 5.058 ( -1.063 -0.061 -13.479) 13.521 5.135 ( -4.667 11.165 1.682) 12.217 5.261 ( 4.789 -3.407 0.536) 5.902 5.354 ( 2.189 0.824 1.573) 2.819 5.378 ( 0.947 -1.914 -0.165) 2.142 5.482 ( -3.029 3.268 1.786) 4.800 5.533 ( 6.676 2.004 5.154) 8.669 5.778 ( -2.723 0.015 5.048) 5.736 5.884 ( 4.300 4.284 0.058) 6.070 5.951 ( -0.297 -0.696 -0.227) 0.790 6.007 ( -1.736 -1.311 0.029) 2.176 6.035 ( -2.123 5.721 -1.007) 6.185 6.244 ( 4.219 2.082 1.436) 4.919 6.385 ( -1.447 -6.704 8.761) 11.126 6.790 ( 11.524 -9.153 -4.350) 15.346 7.210 ( -7.145 -13.396 -5.304) 16.082 ======================= Grid point 108 (44/96) ======================= q-point: (-0.50 0.36 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.190 ( -5.274 11.449 3.069) 12.973 2.190 ( 5.274 11.449 3.069) 12.973 2.640 ( -4.050 6.859 0.185) 7.967 2.640 ( 4.050 6.859 0.185) 7.967 2.696 ( -1.453 -0.722 -0.130) 1.628 2.696 ( 1.453 -0.722 -0.130) 1.628 2.925 ( -3.098 -1.338 -0.757) 3.458 2.925 ( 3.098 -1.338 -0.757) 3.458 3.133 ( -7.338 1.188 0.071) 7.434 3.133 ( 7.338 1.188 0.071) 7.434 3.323 ( -2.045 -4.003 0.350) 4.508 3.323 ( 2.045 -4.003 0.350) 4.508 3.617 ( -0.900 5.058 -3.574) 6.258 3.617 ( 0.900 5.058 -3.574) 6.258 4.143 ( -1.145 -4.400 -0.151) 4.549 4.143 ( 1.145 -4.400 -0.151) 4.549 4.386 ( -4.498 11.257 0.166) 12.124 4.386 ( 4.498 11.257 0.166) 12.124 4.489 ( -2.768 0.581 -2.755) 3.948 4.489 ( 2.768 0.581 -2.755) 3.948 5.057 ( -1.725 5.713 -4.855) 7.693 5.057 ( 1.725 5.713 -4.855) 7.693 5.350 ( -3.043 -3.356 -2.281) 5.073 5.350 ( 3.043 -3.356 -2.281) 5.073 5.410 ( -2.841 3.895 2.932) 5.643 5.410 ( 2.841 3.895 2.932) 5.643 5.686 ( -6.049 1.559 6.159) 8.772 5.686 ( 6.049 1.559 6.159) 8.772 5.952 ( -0.956 1.266 0.045) 1.587 5.952 ( 0.956 1.266 0.045) 1.587 5.984 ( -1.138 2.224 -0.344) 2.522 5.984 ( 1.138 2.224 -0.344) 2.522 6.332 ( -3.526 -3.024 5.007) 6.830 6.332 ( 3.526 -3.024 5.007) 6.830 7.025 ( -9.961 -11.380 -5.034) 15.940 7.025 ( 9.961 -11.380 -5.034) 15.940 ======================= Grid point 112 (45/96) ======================= q-point: ( 0.00 0.45 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.529 ( 0.000 11.479 -3.504) 12.002 2.538 ( 0.000 11.057 -4.017) 11.765 2.596 ( 0.000 4.039 2.951) 5.003 2.667 ( 0.000 0.219 1.230) 1.250 2.674 ( 0.000 -5.285 1.001) 5.379 2.697 ( 0.000 6.031 -4.334) 7.427 2.814 ( 0.000 -2.826 0.276) 2.839 2.964 ( 0.000 -10.005 -8.569) 13.173 3.092 ( 0.000 3.400 -0.774) 3.487 3.189 ( 0.000 -6.200 -4.137) 7.454 3.471 ( 0.000 1.436 8.386) 8.508 3.484 ( 0.000 -0.117 10.274) 10.275 3.677 ( 0.000 3.131 -2.064) 3.750 3.724 ( 0.000 -1.087 -7.623) 7.701 4.012 ( 0.000 -0.742 0.531) 0.912 4.026 ( 0.000 -3.892 3.775) 5.422 4.536 ( 0.000 6.624 2.435) 7.057 4.625 ( 0.000 16.457 6.403) 17.659 4.690 ( 0.000 -9.104 -7.421) 11.745 4.758 ( 0.000 13.126 -8.381) 15.573 4.891 ( 0.000 -10.950 5.358) 12.190 5.012 ( 0.000 -8.143 -8.104) 11.488 5.204 ( 0.000 0.977 -0.419) 1.063 5.249 ( 0.000 -3.046 0.545) 3.095 5.360 ( 0.000 2.264 2.072) 3.069 5.449 ( 0.000 -6.778 1.485) 6.939 5.673 ( 0.000 11.624 6.426) 13.282 5.813 ( 0.000 -2.684 3.678) 4.553 5.871 ( 0.000 8.013 -3.554) 8.765 5.959 ( 0.000 -1.549 -2.520) 2.958 6.029 ( 0.000 -0.369 -0.175) 0.408 6.029 ( 0.000 -0.363 0.716) 0.802 6.266 ( 0.000 -5.841 8.722) 10.497 6.287 ( 0.000 -6.500 -0.962) 6.571 6.587 ( 0.000 22.681 -4.300) 23.085 7.015 ( 0.000 -20.163 -5.009) 20.776 ======================= Grid point 113 (46/96) ======================= q-point: ( 0.17 0.45 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.421 ( -4.108 13.374 -1.602) 14.082 2.548 ( -3.688 2.375 1.924) 4.790 2.615 ( 1.112 1.338 -2.119) 2.742 2.674 ( -0.972 -2.620 3.367) 4.376 2.688 ( 1.221 2.732 -0.513) 3.036 2.724 ( 3.805 4.293 -4.154) 7.083 2.842 ( 2.367 -0.344 0.238) 2.404 2.970 ( -0.902 -6.237 -2.241) 6.689 3.063 ( -1.357 3.743 -4.430) 5.956 3.172 ( -1.249 -6.557 -5.553) 8.683 3.388 ( -4.362 2.387 6.109) 7.877 3.443 ( -4.091 -2.898 3.902) 6.353 3.725 ( 2.228 4.729 -2.063) 5.621 3.785 ( 4.040 1.344 -3.334) 5.408 3.966 ( -3.494 -3.116 2.537) 5.325 4.004 ( -0.522 -4.445 1.913) 4.867 4.495 ( -3.209 4.456 -1.645) 5.732 4.554 ( -5.799 3.824 -7.447) 10.184 4.651 ( -1.259 9.098 4.492) 10.225 4.760 ( -2.974 2.556 -1.443) 4.178 4.941 ( 4.514 -4.714 -4.439) 7.893 5.059 ( 4.171 -8.238 -2.370) 9.533 5.251 ( 3.819 1.676 -0.187) 4.174 5.287 ( 2.879 -2.009 0.694) 3.579 5.381 ( 1.569 2.587 3.135) 4.357 5.457 ( 0.813 -4.806 2.861) 5.652 5.633 ( -2.666 10.365 6.597) 12.573 5.777 ( -2.844 -4.172 3.654) 6.233 5.927 ( 3.312 5.994 -0.920) 6.910 5.964 ( 0.173 0.138 -1.418) 1.435 6.016 ( -1.157 0.084 1.057) 1.570 6.040 ( 1.139 -1.207 0.156) 1.667 6.260 ( 1.016 -1.253 5.244) 5.486 6.381 ( 7.070 -9.570 -1.533) 11.996 6.573 ( -1.235 21.428 -4.310) 21.892 6.986 ( -2.691 -19.516 -5.027) 20.331 ======================= Grid point 114 (47/96) ======================= q-point: ( 0.33 0.45 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.375 ( -0.037 12.221 1.148) 12.274 2.468 ( -3.227 5.565 2.462) 6.888 2.612 ( -1.277 -4.599 -0.775) 4.836 2.626 ( -2.764 -4.622 5.289) 7.549 2.721 ( 1.998 4.566 -0.963) 5.076 2.793 ( 1.646 -2.399 -1.609) 3.325 2.891 ( -0.603 3.643 -0.120) 3.695 2.907 ( -1.853 -0.935 3.268) 3.872 3.075 ( 2.620 3.122 -6.677) 7.823 3.175 ( 2.293 -5.625 -6.559) 8.940 3.310 ( -3.766 1.059 3.239) 5.079 3.339 ( -5.055 -1.843 0.141) 5.382 3.738 ( 0.174 7.668 -6.196) 9.860 3.830 ( -1.330 9.593 0.983) 9.735 3.927 ( 1.450 -10.015 -4.906) 11.245 4.022 ( 0.533 -8.215 2.542) 8.616 4.445 ( -0.265 1.946 -6.306) 6.605 4.462 ( -1.022 1.743 -4.924) 5.323 4.608 ( -3.379 5.693 0.878) 6.678 4.651 ( -6.396 1.061 0.281) 6.489 5.052 ( 5.613 3.061 -4.799) 7.994 5.166 ( 5.389 -6.050 1.873) 8.316 5.281 ( -2.319 3.368 -1.759) 4.452 5.328 ( -0.207 -2.218 -0.934) 2.415 5.440 ( 3.924 4.993 7.056) 9.493 5.515 ( 4.344 -1.912 5.845) 7.529 5.580 ( -1.547 6.340 6.848) 9.459 5.716 ( -2.697 -5.324 6.970) 9.176 5.951 ( -0.397 1.951 -0.416) 2.033 5.979 ( 1.161 0.048 0.109) 1.167 5.983 ( -1.744 0.671 1.276) 2.262 6.053 ( -0.853 -4.017 2.770) 4.953 6.328 ( 5.135 8.178 -0.239) 9.660 6.524 ( -1.573 16.002 -4.663) 16.742 6.571 ( 8.019 -10.370 -3.433) 13.551 6.899 ( -5.341 -17.811 -5.015) 19.259 ======================= Grid point 115 (48/96) ======================= q-point: (-0.50 0.45 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.408 ( -2.536 10.320 2.777) 10.984 2.408 ( 2.536 10.320 2.777) 10.984 2.588 ( -0.275 -7.669 2.978) 8.232 2.588 ( 0.275 -7.669 2.978) 8.232 2.774 ( -2.690 5.886 0.281) 6.477 2.774 ( 2.690 5.886 0.281) 6.477 2.880 ( -1.600 -4.200 -0.680) 4.545 2.880 ( 1.600 -4.200 -0.680) 4.545 3.184 ( -6.506 3.459 -2.313) 7.723 3.184 ( 6.506 3.459 -2.313) 7.723 3.252 ( -3.919 -3.340 -2.107) 5.563 3.252 ( 3.919 -3.340 -2.107) 5.563 3.772 ( -2.867 10.360 -4.373) 11.605 3.772 ( 2.867 10.360 -4.373) 11.605 3.987 ( -3.110 -10.341 -3.401) 11.321 3.987 ( 3.110 -10.341 -3.401) 11.321 4.508 ( -2.285 1.411 -2.413) 3.610 4.508 ( 2.285 1.411 -2.413) 3.610 4.516 ( -1.669 1.657 -1.810) 2.968 4.516 ( 1.669 1.657 -1.810) 2.968 5.180 ( -5.852 6.134 -0.730) 8.509 5.180 ( 5.852 6.134 -0.730) 8.509 5.277 ( -4.118 -4.029 -0.717) 5.805 5.277 ( 4.118 -4.029 -0.717) 5.805 5.512 ( -2.510 6.839 6.396) 9.694 5.512 ( 2.510 6.839 6.396) 9.694 5.647 ( -4.272 -5.295 8.526) 10.908 5.647 ( 4.272 -5.295 8.526) 10.908 5.951 ( -0.779 1.580 0.603) 1.862 5.951 ( 0.779 1.580 0.603) 1.862 6.014 ( -2.062 -3.275 1.673) 4.216 6.014 ( 2.062 -3.275 1.673) 4.216 6.444 ( -4.928 14.212 -3.207) 15.380 6.444 ( 4.928 14.212 -3.207) 15.380 6.756 ( -7.916 -15.534 -4.734) 18.066 6.756 ( 7.916 -15.534 -4.734) 18.066 ======================= Grid point 154 (49/96) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( 0.000 0.000 26.373) 26.373 1.243 ( 0.000 0.000 29.541) 29.541 1.592 ( 0.000 0.000 28.170) 28.170 2.278 ( 0.000 0.000 -12.259) 12.259 2.318 ( 0.000 0.000 -23.804) 23.804 2.725 ( 0.000 0.000 -2.082) 2.082 2.938 ( 0.000 0.000 4.137) 4.137 2.955 ( 0.000 0.000 10.127) 10.127 3.132 ( 0.000 0.000 -4.674) 4.674 3.227 ( 0.000 0.000 -0.020) 0.020 3.312 ( 0.000 0.000 2.308) 2.308 3.452 ( 0.000 0.000 -15.612) 15.612 3.733 ( 0.000 0.000 9.175) 9.175 3.794 ( 0.000 0.000 4.355) 4.355 3.908 ( 0.000 0.000 -2.985) 2.985 3.931 ( 0.000 0.000 4.095) 4.095 3.964 ( 0.000 0.000 -2.153) 2.153 4.001 ( 0.000 0.000 -4.392) 4.392 4.140 ( 0.000 0.000 2.840) 2.840 4.630 ( 0.000 0.000 -4.308) 4.308 4.798 ( 0.000 0.000 -2.075) 2.075 4.961 ( 0.000 0.000 -10.623) 10.623 5.199 ( 0.000 0.000 -1.847) 1.847 5.279 ( 0.000 0.000 6.886) 6.886 5.514 ( 0.000 0.000 0.475) 0.475 5.514 ( 0.000 0.000 0.480) 0.480 5.671 ( 0.000 0.000 -4.109) 4.109 5.852 ( 0.000 0.000 1.625) 1.625 5.920 ( 0.000 0.000 -1.456) 1.456 5.955 ( 0.000 0.000 -6.407) 6.407 6.068 ( 0.000 0.000 2.873) 2.873 6.112 ( 0.000 0.000 0.310) 0.310 6.131 ( 0.000 0.000 -0.559) 0.559 6.186 ( 0.000 0.000 2.149) 2.149 7.329 ( 0.000 0.000 14.996) 14.996 7.769 ( 0.000 0.000 -6.922) 6.922 ======================= Grid point 155 (50/96) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( 8.590 0.000 22.010) 23.627 1.378 ( 11.788 0.000 25.905) 28.461 1.802 ( 13.370 0.000 9.977) 16.682 2.320 ( 7.157 0.000 0.043) 7.157 2.366 ( 4.097 0.000 -22.178) 22.553 2.644 ( -8.639 0.000 9.124) 12.565 2.819 ( -9.988 0.000 5.479) 11.393 2.914 ( -3.191 0.000 1.869) 3.698 3.083 ( -4.618 0.000 -6.433) 7.919 3.221 ( -0.238 0.000 2.976) 2.986 3.299 ( -0.412 0.000 2.913) 2.942 3.504 ( 3.910 0.000 -18.225) 18.640 3.717 ( -0.141 0.000 7.862) 7.863 3.860 ( -3.266 0.000 0.554) 3.313 3.872 ( 4.746 0.000 3.176) 5.710 3.904 ( -2.780 0.000 -0.610) 2.846 4.040 ( 0.834 0.000 8.217) 8.259 4.053 ( 2.440 0.000 -3.442) 4.219 4.057 ( 1.188 0.000 -1.568) 1.968 4.594 ( -5.890 0.000 -5.980) 8.394 4.654 ( -10.337 0.000 -0.172) 10.339 4.820 ( -9.365 0.000 -2.005) 9.577 5.161 ( -9.539 0.000 1.298) 9.627 5.275 ( 5.490 0.000 -4.118) 6.863 5.455 ( -0.038 0.000 -1.989) 1.989 5.582 ( -10.690 0.000 -6.055) 12.285 5.679 ( 4.560 0.000 -4.589) 6.469 5.745 ( -0.756 0.000 -7.185) 7.225 5.864 ( 1.055 0.000 1.423) 1.772 5.924 ( 0.326 0.000 -1.294) 1.334 6.106 ( -0.486 0.000 0.215) 0.531 6.122 ( -0.805 0.000 -0.488) 0.942 6.254 ( 14.817 0.000 11.964) 19.044 6.554 ( 19.660 0.000 -3.055) 19.896 7.276 ( -4.663 0.000 15.100) 15.804 7.699 ( -5.895 0.000 -5.658) 8.171 ======================= Grid point 156 (51/96) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( 19.006 0.000 14.382) 23.835 1.704 ( 17.500 0.000 19.079) 25.889 2.039 ( 9.166 0.000 -8.915) 12.786 2.332 ( -12.816 0.000 9.964) 16.234 2.409 ( -6.784 0.000 -4.401) 8.086 2.623 ( -1.246 0.000 -5.606) 5.743 2.646 ( 5.108 0.000 4.669) 6.920 2.844 ( 6.261 0.000 7.564) 9.819 2.942 ( -8.094 0.000 -10.135) 12.970 3.230 ( 1.144 0.000 5.468) 5.586 3.288 ( -0.876 0.000 3.731) 3.833 3.553 ( -1.887 0.000 -9.916) 10.094 3.732 ( 1.425 0.000 6.196) 6.358 3.778 ( -2.162 0.000 3.915) 4.472 3.831 ( -2.983 0.000 0.949) 3.131 3.981 ( -5.604 0.000 14.864) 15.885 3.989 ( 4.664 0.000 2.170) 5.144 4.085 ( 0.378 0.000 -1.999) 2.034 4.154 ( 2.181 0.000 -6.257) 6.626 4.286 ( -12.770 0.000 6.052) 14.132 4.581 ( 0.319 0.000 -13.016) 13.020 4.671 ( -3.991 0.000 -0.801) 4.070 4.969 ( -5.919 0.000 -2.415) 6.393 5.234 ( -12.828 0.000 -19.199) 23.090 5.431 ( 4.578 0.000 0.753) 4.639 5.517 ( 2.397 0.000 -1.543) 2.850 5.736 ( 1.995 0.000 -6.231) 6.543 5.802 ( 1.143 0.000 -7.495) 7.582 5.893 ( 1.523 0.000 0.863) 1.750 5.930 ( 0.091 0.000 -0.787) 0.792 6.094 ( -0.562 0.000 -0.011) 0.562 6.101 ( -0.960 0.000 -0.337) 1.017 6.576 ( 14.238 0.000 14.377) 20.234 6.909 ( 10.224 0.000 -0.838) 10.258 7.168 ( -2.336 0.000 12.062) 12.286 7.539 ( -8.808 0.000 -4.555) 9.916 ======================= Grid point 157 (52/96) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.877 ( -18.933 0.000 12.588) 22.736 1.877 ( 18.934 0.000 12.588) 22.736 2.093 ( -17.927 0.000 12.381) 21.787 2.093 ( 17.927 0.000 12.381) 21.787 2.417 ( -15.321 0.000 -10.512) 18.580 2.417 ( 15.321 0.000 -10.512) 18.580 2.754 ( -8.845 0.000 -13.684) 16.294 2.754 ( 8.845 0.000 -13.684) 16.294 3.206 ( -8.744 0.000 8.558) 12.235 3.206 ( 8.744 0.000 8.558) 12.235 3.349 ( -13.025 0.000 4.334) 13.727 3.349 ( 13.025 0.000 4.334) 13.727 3.773 ( -2.334 0.000 3.810) 4.468 3.773 ( 2.334 0.000 3.810) 4.468 3.800 ( -5.136 0.000 11.658) 12.739 3.800 ( 5.136 0.000 11.658) 12.739 4.065 ( -2.277 0.000 -0.031) 2.277 4.065 ( 2.277 0.000 -0.031) 2.277 4.182 ( -1.875 0.000 -0.639) 1.981 4.182 ( 1.875 0.000 -0.639) 1.981 4.617 ( -2.119 0.000 -6.713) 7.039 4.617 ( 2.119 0.000 -6.713) 7.039 4.988 ( -7.932 0.000 -14.551) 16.572 4.988 ( 7.932 0.000 -14.551) 16.572 5.520 ( -2.494 0.000 0.024) 2.494 5.520 ( 2.494 0.000 0.024) 2.494 5.783 ( -2.210 0.000 -8.108) 8.403 5.783 ( 2.210 0.000 -8.108) 8.403 5.921 ( -0.928 0.000 0.040) 0.929 5.921 ( 0.928 0.000 0.040) 0.929 6.088 ( -0.148 0.000 -0.208) 0.255 6.088 ( 0.148 0.000 -0.208) 0.255 6.847 ( -10.449 0.000 13.510) 17.079 6.847 ( 10.449 0.000 13.510) 17.079 7.322 ( -11.168 0.000 -2.728) 11.496 7.322 ( 11.168 0.000 -2.728) 11.496 ======================= Grid point 161 (53/96) ======================= q-point: ( 0.00 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( 0.000 -3.815 27.321) 27.586 1.197 ( 0.000 11.143 21.582) 24.288 1.974 ( 0.000 26.563 16.151) 31.087 2.263 ( 0.000 -3.817 -22.270) 22.594 2.335 ( 0.000 6.873 -4.156) 8.032 2.795 ( 0.000 3.659 0.432) 3.684 2.938 ( 0.000 -1.813 7.370) 7.590 2.957 ( 0.000 3.239 2.947) 4.379 3.119 ( 0.000 -1.250 -0.124) 1.256 3.224 ( 0.000 -0.999 2.729) 2.906 3.353 ( 0.000 3.341 -0.453) 3.372 3.471 ( 0.000 2.510 -14.491) 14.707 3.681 ( 0.000 -11.317 -0.942) 11.356 3.691 ( 0.000 -2.420 0.275) 2.436 3.837 ( 0.000 2.722 7.346) 7.834 3.970 ( 0.000 6.218 2.933) 6.875 4.104 ( 0.000 5.062 10.262) 11.442 4.177 ( 0.000 15.236 -6.241) 16.465 4.261 ( 0.000 7.683 -6.093) 9.806 4.575 ( 0.000 -5.129 -5.552) 7.559 4.709 ( 0.000 -5.603 -0.969) 5.686 4.940 ( 0.000 -1.830 -12.125) 12.262 5.192 ( 0.000 -0.512 -0.942) 1.072 5.240 ( 0.000 -3.555 7.764) 8.539 5.497 ( 0.000 -1.599 0.430) 1.656 5.509 ( 0.000 -0.363 0.707) 0.795 5.621 ( 0.000 -3.575 -1.410) 3.843 5.863 ( 0.000 -1.013 -1.518) 1.825 5.949 ( 0.000 0.949 -3.621) 3.744 5.978 ( 0.000 1.798 -1.942) 2.646 6.023 ( 0.000 -3.719 1.580) 4.040 6.089 ( 0.000 0.115 -0.102) 0.154 6.151 ( 0.000 0.987 2.216) 2.426 6.254 ( 0.000 4.804 -0.381) 4.819 7.278 ( 0.000 -4.980 15.032) 15.835 7.734 ( 0.000 -3.439 -8.170) 8.865 ======================= Grid point 162 (54/96) ======================= q-point: ( 0.17 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( 9.653 3.490 20.193) 22.652 1.376 ( 13.945 5.216 20.221) 25.111 2.029 ( 3.166 14.727 -3.846) 15.546 2.334 ( 5.515 0.678 -12.955) 14.096 2.427 ( 10.010 10.519 7.025) 16.131 2.691 ( -8.273 2.618 6.371) 10.766 2.843 ( -9.000 2.345 5.891) 11.009 2.909 ( -3.756 0.484 0.453) 3.815 3.082 ( -3.604 -0.498 -2.115) 4.208 3.224 ( 0.035 -0.349 3.695) 3.712 3.324 ( -1.473 2.368 1.061) 2.984 3.514 ( 2.361 0.383 -13.037) 13.254 3.674 ( 0.859 -1.974 -3.430) 4.049 3.716 ( 1.782 -7.249 1.226) 7.565 3.905 ( 4.675 1.219 6.853) 8.385 3.960 ( -1.864 5.311 3.626) 6.696 4.064 ( -3.573 2.461 9.260) 10.226 4.205 ( -0.748 12.921 -4.390) 13.667 4.221 ( 0.831 10.622 -4.875) 11.717 4.550 ( -3.110 -2.648 -7.713) 8.728 4.613 ( -6.455 -3.559 -0.658) 7.401 4.789 ( -10.740 -2.354 -2.418) 11.258 5.130 ( -9.358 -2.762 1.861) 9.933 5.273 ( 5.174 -0.219 -4.173) 6.651 5.440 ( -0.710 -1.075 -0.275) 1.317 5.535 ( -8.915 -3.774 -3.864) 10.423 5.632 ( 5.183 -3.766 -3.475) 7.288 5.718 ( -4.376 -1.553 -7.277) 8.632 5.901 ( 0.704 2.724 1.348) 3.120 5.975 ( -0.181 1.684 -1.685) 2.389 6.112 ( 1.666 -0.610 0.604) 1.874 6.126 ( 0.532 1.641 -0.260) 1.745 6.256 ( 12.812 -0.077 10.531) 16.584 6.551 ( 18.623 -0.184 -3.671) 18.982 7.227 ( -4.463 -4.711 15.005) 16.348 7.666 ( -5.826 -3.215 -6.966) 9.633 ======================= Grid point 163 (55/96) ======================= q-point: ( 0.33 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( 18.046 3.804 13.563) 22.893 1.739 ( 18.745 4.644 15.123) 24.528 2.133 ( 7.261 7.009 -11.165) 15.050 2.280 ( -12.744 -0.937 7.168) 14.652 2.550 ( -7.914 9.405 0.970) 12.330 2.611 ( -0.863 -1.000 -6.714) 6.843 2.715 ( -4.162 5.046 -0.982) 6.614 2.869 ( 10.490 5.202 9.009) 14.774 2.974 ( -3.167 2.316 -3.282) 5.115 3.233 ( 1.072 0.184 5.404) 5.512 3.298 ( -1.181 1.023 3.122) 3.491 3.529 ( -1.864 -2.024 -5.682) 6.313 3.686 ( 0.427 -1.719 0.099) 1.774 3.777 ( 2.557 -2.045 3.143) 4.539 3.872 ( -4.844 4.054 5.250) 8.213 3.954 ( -2.613 -1.351 13.211) 13.535 4.039 ( 1.685 1.271 1.902) 2.841 4.131 ( -4.891 5.972 -3.520) 8.484 4.261 ( 0.999 9.330 -2.477) 9.705 4.372 ( -8.443 9.106 2.641) 12.696 4.567 ( 0.267 -0.902 -11.700) 11.737 4.640 ( -2.012 -2.609 -2.492) 4.131 4.942 ( -5.384 -2.416 -2.016) 6.236 5.216 ( -11.678 -1.555 -18.731) 22.128 5.425 ( 3.308 -0.459 0.787) 3.431 5.481 ( 2.078 -2.550 -0.127) 3.291 5.686 ( 1.113 -4.279 -5.560) 7.104 5.726 ( 0.919 -5.201 -5.997) 7.991 5.925 ( 1.259 2.222 0.931) 2.719 5.970 ( -0.524 1.625 -1.197) 2.085 6.123 ( 0.236 1.787 0.375) 1.841 6.131 ( -0.019 2.499 -0.180) 2.506 6.563 ( 14.005 -1.441 13.587) 19.566 6.904 ( 10.816 -0.579 -1.891) 10.995 7.117 ( -2.904 -4.976 12.104) 13.405 7.505 ( -8.968 -3.272 -5.580) 11.058 ======================= Grid point 164 (56/96) ======================= q-point: (-0.50 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.893 ( -17.801 2.058 12.787) 22.014 1.893 ( 17.801 2.058 12.787) 22.014 2.148 ( -14.319 5.126 8.521) 17.433 2.148 ( 14.319 5.126 8.521) 17.433 2.459 ( -11.050 3.283 -7.930) 13.992 2.459 ( 11.050 3.283 -7.930) 13.992 2.774 ( -8.438 2.149 -13.539) 16.097 2.774 ( 8.438 2.149 -13.539) 16.097 3.227 ( -5.317 1.859 7.519) 9.395 3.227 ( 5.317 1.859 7.519) 9.395 3.363 ( -12.298 1.807 3.768) 12.988 3.363 ( 12.298 1.807 3.768) 12.988 3.749 ( -6.241 0.108 6.237) 8.824 3.749 ( 6.241 0.108 6.237) 8.824 3.828 ( -3.701 -0.142 12.159) 12.711 3.828 ( 3.701 -0.142 12.159) 12.711 4.081 ( -1.682 2.108 -3.563) 4.468 4.081 ( 1.682 2.108 -3.563) 4.468 4.281 ( -1.576 9.220 -0.219) 9.356 4.281 ( 1.576 9.220 -0.219) 9.356 4.600 ( -2.584 -1.050 -5.267) 5.960 4.600 ( 2.584 -1.050 -5.267) 5.960 4.981 ( -8.345 -0.540 -15.088) 17.251 4.981 ( 8.345 -0.540 -15.088) 17.251 5.490 ( -1.685 -2.334 0.225) 2.888 5.490 ( 1.685 -2.334 0.225) 2.888 5.715 ( -1.474 -5.328 -6.686) 8.676 5.715 ( 1.474 -5.328 -6.686) 8.676 5.951 ( -1.129 1.936 -0.064) 2.242 5.951 ( 1.129 1.936 -0.064) 2.242 6.128 ( -0.213 2.706 0.150) 2.718 6.128 ( 0.213 2.706 0.150) 2.718 6.832 ( -10.639 -1.605 13.321) 17.123 6.832 ( 10.639 -1.605 13.321) 17.123 7.283 ( -11.552 -3.696 -3.881) 12.735 7.283 ( 11.552 -3.696 -3.881) 12.735 ======================= Grid point 168 (57/96) ======================= q-point: ( 0.00 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( 0.000 13.126 14.164) 19.311 1.483 ( 0.000 16.946 11.610) 20.541 2.220 ( 0.000 0.186 -17.556) 17.557 2.334 ( 0.000 9.428 -14.695) 17.459 2.711 ( 0.000 30.179 23.711) 38.380 2.808 ( 0.000 -1.172 1.468) 1.879 2.884 ( 0.000 -3.251 2.606) 4.166 3.066 ( 0.000 5.939 3.994) 7.157 3.093 ( 0.000 -1.383 6.969) 7.105 3.172 ( 0.000 -3.970 4.600) 6.076 3.375 ( 0.000 -2.712 -3.551) 4.468 3.552 ( 0.000 -0.973 -2.571) 2.748 3.554 ( 0.000 5.008 -5.638) 7.541 3.658 ( 0.000 -1.464 -6.784) 6.940 3.884 ( 0.000 2.039 8.027) 8.282 4.129 ( 0.000 -4.601 7.111) 8.469 4.143 ( 0.000 10.996 2.870) 11.364 4.376 ( 0.000 6.260 -2.259) 6.655 4.452 ( 0.000 -4.453 -11.520) 12.351 4.525 ( 0.000 15.440 -11.301) 19.134 4.723 ( 0.000 7.151 1.244) 7.258 4.913 ( 0.000 0.463 -9.435) 9.446 5.157 ( 0.000 -4.041 8.148) 9.095 5.185 ( 0.000 -0.049 0.112) 0.122 5.459 ( 0.000 -2.111 0.526) 2.176 5.507 ( 0.000 0.352 1.400) 1.444 5.544 ( 0.000 -4.289 1.319) 4.487 5.795 ( 0.000 -4.710 -6.927) 8.377 5.926 ( 0.000 -4.804 -0.821) 4.874 5.965 ( 0.000 -1.492 -1.010) 1.802 5.998 ( 0.000 1.537 3.241) 3.587 6.102 ( 0.000 -0.227 -1.430) 1.448 6.152 ( 0.000 -0.903 4.559) 4.648 6.339 ( 0.000 3.318 -3.180) 4.596 7.146 ( 0.000 -8.060 15.227) 17.229 7.636 ( 0.000 -6.607 -9.794) 11.814 ======================= Grid point 169 (58/96) ======================= q-point: ( 0.17 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( 10.633 11.810 12.401) 20.157 1.596 ( 10.377 15.234 10.286) 21.109 2.199 ( -0.280 4.555 -14.180) 14.896 2.385 ( 2.725 4.674 -12.520) 13.639 2.710 ( -7.438 0.707 2.374) 7.839 2.810 ( 1.247 12.880 7.375) 14.894 2.873 ( 5.618 12.026 14.139) 19.393 2.990 ( -6.808 6.026 4.248) 10.035 3.056 ( -3.233 -2.049 3.687) 5.315 3.188 ( 1.163 -3.147 5.560) 6.494 3.354 ( -1.531 -0.855 -2.073) 2.715 3.503 ( -1.055 0.091 -4.808) 4.924 3.636 ( 2.867 -1.152 1.370) 3.380 3.681 ( 2.405 0.071 -8.201) 8.546 3.917 ( 1.788 1.321 7.449) 7.774 4.057 ( -4.124 -3.499 5.136) 7.458 4.110 ( -3.470 8.847 2.475) 9.820 4.366 ( -2.510 5.251 -5.163) 7.780 4.489 ( 2.741 -2.380 -10.432) 11.045 4.524 ( -1.323 13.487 -5.163) 14.502 4.657 ( -1.152 10.297 -1.783) 10.513 4.756 ( -11.179 0.094 -2.235) 11.400 5.080 ( -7.901 -0.883 3.345) 8.625 5.268 ( 3.960 -0.197 -4.305) 5.853 5.426 ( -1.488 -0.272 1.462) 2.104 5.461 ( -5.368 -3.384 -0.413) 6.359 5.559 ( 2.808 -3.198 -2.021) 4.711 5.686 ( -4.800 -1.764 -7.489) 9.069 5.933 ( 0.919 -0.199 0.519) 1.074 5.961 ( 0.293 -1.882 0.516) 1.974 6.092 ( 3.364 -1.816 1.718) 4.192 6.140 ( 1.448 -0.853 -0.397) 1.727 6.243 ( 10.116 -1.282 8.813) 13.478 6.544 ( 15.482 -0.766 -5.147) 16.333 7.102 ( -3.988 -7.677 14.968) 17.288 7.574 ( -5.412 -6.139 -8.967) 12.140 ======================= Grid point 170 (59/96) ======================= q-point: ( 0.33 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( 15.901 8.681 10.558) 20.969 1.906 ( 17.217 11.980 8.890) 22.781 2.230 ( 0.548 3.106 -5.503) 6.343 2.338 ( -6.457 6.071 0.284) 8.867 2.590 ( -4.056 -0.514 -3.267) 5.233 2.725 ( -4.929 7.340 -2.344) 9.147 2.779 ( -9.134 2.649 -4.088) 10.352 2.958 ( -5.235 -0.032 -4.814) 7.112 3.144 ( 11.631 13.548 14.070) 22.733 3.228 ( 3.735 0.544 7.058) 8.004 3.318 ( -1.569 0.555 0.949) 1.916 3.494 ( -0.758 -1.311 -3.660) 3.961 3.682 ( 2.658 -0.932 3.063) 4.161 3.719 ( 0.914 -1.352 4.536) 4.820 3.861 ( -5.622 -4.479 12.395) 14.328 4.022 ( -3.963 7.775 3.311) 9.334 4.074 ( 3.361 3.550 -4.233) 6.466 4.246 ( -6.697 3.673 -6.529) 10.048 4.472 ( -3.094 7.937 -2.393) 8.848 4.494 ( -5.512 0.690 -1.890) 5.867 4.598 ( 2.157 3.631 -0.234) 4.230 4.717 ( 1.965 16.412 -7.715) 18.241 4.898 ( -4.725 -1.213 -1.446) 5.088 5.193 ( -8.996 0.112 -15.647) 18.049 5.417 ( 1.448 -0.188 1.735) 2.268 5.449 ( 1.488 -0.800 1.225) 2.087 5.595 ( 0.736 -4.386 -3.719) 5.797 5.639 ( -0.775 -3.171 -5.764) 6.624 5.952 ( 0.880 0.215 0.488) 1.029 5.971 ( 0.360 -1.289 0.037) 1.338 6.134 ( 1.263 -1.143 2.033) 2.652 6.156 ( 0.224 -0.445 0.849) 0.984 6.515 ( 13.176 -3.482 11.894) 18.089 6.881 ( 13.199 -2.182 -5.238) 14.367 6.984 ( -5.386 -7.932 13.292) 16.389 7.417 ( -9.003 -5.574 -7.648) 13.062 ======================= Grid point 171 (60/96) ======================= q-point: (-0.50 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.968 ( -16.019 5.505 11.398) 20.416 1.968 ( 16.019 5.505 11.398) 20.416 2.285 ( -12.060 8.625 3.756) 15.295 2.285 ( 12.060 8.625 3.756) 15.295 2.514 ( -6.186 2.270 -5.410) 8.526 2.514 ( 6.186 2.270 -5.410) 8.526 2.828 ( -6.317 2.721 -11.660) 13.538 2.828 ( 6.317 2.721 -11.660) 13.538 3.254 ( -2.680 0.249 5.584) 6.198 3.254 ( 2.680 0.249 5.584) 6.198 3.415 ( -6.902 2.201 1.045) 7.320 3.415 ( 6.902 2.201 1.045) 7.320 3.746 ( -3.640 -4.917 10.813) 12.423 3.746 ( 3.640 -4.917 10.813) 12.423 3.851 ( -10.531 8.799 10.432) 17.238 3.851 ( 10.531 8.799 10.432) 17.238 4.144 ( -3.733 3.394 -8.347) 9.753 4.144 ( 3.733 3.394 -8.347) 9.753 4.437 ( -1.962 2.653 -3.002) 4.461 4.437 ( 1.962 2.653 -3.002) 4.461 4.660 ( -3.691 9.659 1.637) 10.469 4.660 ( 3.691 9.659 1.637) 10.469 4.989 ( -9.033 2.645 -15.434) 18.078 4.989 ( 9.033 2.645 -15.434) 18.078 5.451 ( -1.260 -1.496 0.973) 2.185 5.451 ( 1.260 -1.496 0.973) 2.185 5.617 ( -1.317 -3.843 -5.201) 6.599 5.617 ( 1.317 -3.843 -5.201) 6.599 5.969 ( -0.562 -0.385 0.363) 0.771 5.969 ( 0.562 -0.385 0.363) 0.771 6.153 ( -0.503 -0.590 1.723) 1.889 6.153 ( 0.503 -0.590 1.723) 1.889 6.774 ( -10.663 -4.489 12.998) 17.401 6.774 ( 10.663 -4.489 12.998) 17.401 7.191 ( -12.083 -5.385 -6.527) 14.751 7.191 ( 12.083 -5.385 -6.527) 14.751 ======================= Grid point 175 (61/96) ======================= q-point: ( 0.00 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.550 ( 0.000 21.184 2.190) 21.297 1.830 ( 0.000 17.368 0.666) 17.381 2.286 ( 0.000 6.572 -7.940) 10.307 2.494 ( 0.000 7.476 -9.318) 11.946 2.777 ( 0.000 -1.700 0.972) 1.959 2.827 ( 0.000 -2.081 -0.952) 2.288 3.044 ( 0.000 -4.278 8.909) 9.883 3.088 ( 0.000 -4.096 3.454) 5.358 3.151 ( 0.000 2.108 3.894) 4.428 3.261 ( 0.000 5.262 5.183) 7.386 3.337 ( 0.000 16.930 7.161) 18.382 3.569 ( 0.000 1.124 -2.205) 2.475 3.609 ( 0.000 -2.625 -5.350) 5.959 3.638 ( 0.000 2.556 1.430) 2.929 3.907 ( 0.000 -0.764 4.440) 4.505 4.059 ( 0.000 2.625 5.762) 6.332 4.256 ( 0.000 -3.055 0.549) 3.104 4.487 ( 0.000 4.285 -1.320) 4.483 4.496 ( 0.000 10.507 -13.755) 17.309 4.683 ( 0.000 2.157 -21.896) 22.002 4.835 ( 0.000 -0.785 9.883) 9.914 5.021 ( 0.000 5.777 -0.493) 5.798 5.177 ( 0.000 9.170 3.816) 9.933 5.211 ( 0.000 3.829 1.098) 3.983 5.415 ( 0.000 -2.676 0.410) 2.707 5.465 ( 0.000 -2.362 4.650) 5.215 5.543 ( 0.000 3.381 0.714) 3.456 5.706 ( 0.000 -2.667 -9.268) 9.644 5.838 ( 0.000 -3.642 2.155) 4.231 5.941 ( 0.000 -1.027 -2.693) 2.883 6.002 ( 0.000 -0.701 2.247) 2.353 6.076 ( 0.000 -1.929 -0.873) 2.117 6.126 ( 0.000 -1.473 5.156) 5.363 6.370 ( 0.000 -0.436 -5.169) 5.187 6.966 ( 0.000 -10.154 15.222) 18.298 7.468 ( 0.000 -10.487 -10.049) 14.524 ======================= Grid point 176 (62/96) ======================= q-point: ( 0.17 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( 6.816 18.342 3.741) 19.922 1.926 ( 8.763 17.218 0.090) 19.320 2.299 ( 1.135 6.672 -5.997) 9.043 2.499 ( 0.044 6.271 -6.918) 9.338 2.716 ( -5.183 0.325 0.813) 5.257 2.816 ( -0.837 -0.427 -3.181) 3.317 3.000 ( -2.963 -3.748 5.833) 7.540 3.074 ( -6.083 1.463 3.661) 7.249 3.113 ( 0.655 -3.046 5.389) 6.225 3.277 ( 0.896 -0.643 1.309) 1.712 3.365 ( 2.159 15.122 7.164) 16.872 3.526 ( -2.849 1.480 -4.650) 5.651 3.607 ( -1.706 -3.089 6.468) 7.368 3.661 ( 4.049 0.911 -2.635) 4.916 3.982 ( -4.607 5.644 4.539) 8.583 4.000 ( 5.929 0.149 1.414) 6.097 4.215 ( -3.632 -1.536 1.049) 4.080 4.421 ( -5.224 3.379 -5.752) 8.473 4.530 ( 1.910 5.912 -7.515) 9.750 4.640 ( -5.418 -0.424 -3.621) 6.531 4.835 ( 3.376 5.245 -8.904) 10.871 4.874 ( -8.821 7.949 -0.838) 11.904 5.182 ( -2.983 10.848 4.305) 12.046 5.290 ( 3.111 3.152 -1.388) 4.641 5.404 ( -0.637 -1.553 1.717) 2.401 5.431 ( -0.329 0.007 2.778) 2.798 5.535 ( -0.531 1.655 0.349) 1.772 5.666 ( -2.553 1.556 -8.015) 8.554 5.883 ( 2.864 -3.776 2.049) 5.163 5.941 ( -0.133 -0.689 -1.598) 1.746 6.037 ( 2.209 -3.253 2.521) 4.671 6.096 ( 1.255 -3.042 -0.132) 3.293 6.208 ( 7.811 -2.264 6.862) 10.640 6.508 ( 11.479 -3.218 -6.220) 13.446 6.931 ( -3.194 -9.633 14.579) 17.764 7.418 ( -4.588 -9.922 -9.651) 14.582 ======================= Grid point 177 (63/96) ======================= q-point: ( 0.33 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.831 ( 11.842 13.047 6.397) 18.745 2.185 ( 14.502 15.438 1.350) 21.224 2.304 ( -2.982 4.997 1.622) 6.041 2.468 ( -1.900 6.583 -2.904) 7.442 2.602 ( -4.370 1.814 -2.064) 5.162 2.815 ( 1.340 2.983 -8.658) 9.255 2.863 ( -12.390 4.692 2.771) 13.535 2.939 ( -3.182 -1.441 -1.236) 3.706 3.150 ( 2.663 -4.379 6.832) 8.541 3.280 ( -0.847 -2.816 -0.399) 2.968 3.388 ( -0.288 2.479 2.147) 3.292 3.470 ( -2.868 -1.222 -5.575) 6.387 3.579 ( 0.120 -5.823 9.154) 10.850 3.736 ( -1.591 -3.125 6.871) 7.714 3.916 ( 4.203 14.051 4.044) 15.214 4.145 ( -0.551 1.397 -2.575) 2.981 4.157 ( 5.531 4.319 0.621) 7.045 4.282 ( -6.871 1.465 -6.758) 9.748 4.490 ( -6.841 1.398 3.266) 7.708 4.541 ( -3.126 2.535 -4.050) 5.710 4.767 ( 0.390 7.228 -5.296) 8.969 4.918 ( 1.112 4.828 -7.816) 9.254 5.086 ( -1.859 17.768 0.168) 17.865 5.270 ( -3.703 7.151 -5.502) 9.753 5.425 ( -0.231 -0.570 2.310) 2.390 5.432 ( 0.504 1.043 2.214) 2.499 5.542 ( 1.734 0.065 -1.395) 2.227 5.624 ( -1.383 2.825 -6.178) 6.932 5.930 ( 1.412 -2.391 1.092) 2.984 5.941 ( 0.191 -0.862 -0.395) 0.967 6.076 ( 1.550 -4.295 3.232) 5.594 6.112 ( 0.163 -3.749 1.408) 4.008 6.427 ( 11.205 -5.328 9.691) 15.743 6.776 ( 8.187 -9.136 -0.656) 12.285 6.843 ( -0.973 -5.863 6.642) 8.913 7.278 ( -8.230 -8.740 -8.889) 14.938 ======================= Grid point 178 (64/96) ======================= q-point: (-0.50 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.105 ( -12.738 8.297 8.677) 17.504 2.105 ( 12.738 8.297 8.677) 17.504 2.474 ( -5.043 9.438 0.122) 10.702 2.474 ( 5.043 9.438 0.122) 10.702 2.573 ( -10.007 4.725 -2.840) 11.425 2.573 ( 10.007 4.725 -2.840) 11.425 2.871 ( -3.219 1.587 -8.288) 9.032 2.871 ( 3.219 1.587 -8.288) 9.032 3.226 ( -3.932 -3.054 4.374) 6.627 3.226 ( 3.932 -3.054 4.374) 6.627 3.402 ( -2.457 -3.664 -1.494) 4.658 3.402 ( 2.457 -3.664 -1.494) 4.658 3.636 ( -4.723 -4.753 8.659) 10.949 3.636 ( 4.723 -4.753 8.659) 10.949 4.100 ( -9.031 10.544 2.085) 14.038 4.100 ( 9.031 10.544 2.085) 14.038 4.191 ( -4.025 3.515 -3.978) 6.662 4.191 ( 4.025 3.515 -3.978) 6.662 4.445 ( -3.912 0.520 -2.149) 4.494 4.445 ( 3.912 0.520 -2.149) 4.494 4.843 ( -5.138 6.923 -1.291) 8.717 4.843 ( 5.138 6.923 -1.291) 8.717 5.161 ( -5.768 13.729 -7.838) 16.828 5.161 ( 5.768 13.729 -7.838) 16.828 5.425 ( -0.477 -0.783 2.169) 2.355 5.425 ( 0.477 -0.783 2.169) 2.355 5.590 ( -2.060 1.785 -3.871) 4.734 5.590 ( 2.060 1.785 -3.871) 4.734 5.945 ( -0.064 -1.502 0.507) 1.586 5.945 ( 0.064 -1.502 0.507) 1.586 6.103 ( -0.885 -4.171 2.786) 5.093 6.103 ( 0.885 -4.171 2.786) 5.093 6.652 ( -9.319 -7.767 11.824) 16.940 6.652 ( 9.319 -7.767 11.824) 16.940 7.068 ( -11.259 -7.353 -8.227) 15.765 7.068 ( 11.259 -7.353 -8.227) 15.765 ======================= Grid point 182 (65/96) ======================= q-point: ( 0.00 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.989 ( 0.000 22.528 -4.070) 22.893 2.149 ( 0.000 14.887 -6.802) 16.367 2.469 ( 0.000 11.090 1.590) 11.204 2.618 ( 0.000 4.561 -1.972) 4.969 2.741 ( 0.000 -2.006 1.524) 2.519 2.807 ( 0.000 -0.703 -2.733) 2.822 2.919 ( 0.000 -7.429 6.318) 9.752 3.014 ( 0.000 -3.931 0.831) 4.018 3.119 ( 0.000 -5.471 -0.547) 5.498 3.177 ( 0.000 -5.868 -5.986) 8.382 3.579 ( 0.000 0.632 -2.008) 2.105 3.586 ( 0.000 1.735 5.044) 5.334 3.666 ( 0.000 6.469 5.084) 8.228 3.672 ( 0.000 0.936 4.115) 4.220 3.916 ( 0.000 3.397 1.215) 3.608 4.165 ( 0.000 -4.813 1.092) 4.935 4.277 ( 0.000 16.256 1.159) 16.297 4.532 ( 0.000 -4.319 -19.403) 19.878 4.566 ( 0.000 5.310 2.176) 5.739 4.738 ( 0.000 -5.584 10.667) 12.040 4.872 ( 0.000 12.995 -8.358) 15.450 5.005 ( 0.000 -5.201 -3.253) 6.134 5.274 ( 0.000 0.421 3.661) 3.685 5.341 ( 0.000 -0.002 0.777) 0.777 5.351 ( 0.000 -0.933 0.868) 1.274 5.515 ( 0.000 -5.086 -5.960) 7.835 5.565 ( 0.000 13.461 9.139) 16.270 5.754 ( 0.000 0.028 3.772) 3.772 5.842 ( 0.000 5.622 -1.688) 5.870 5.918 ( 0.000 -1.037 -3.686) 3.829 6.036 ( 0.000 3.846 -1.156) 4.015 6.044 ( 0.000 -1.028 -0.599) 1.190 6.126 ( 0.000 6.324 1.777) 6.569 6.324 ( 0.000 -3.819 -5.302) 6.534 6.741 ( 0.000 -12.701 14.155) 19.018 7.217 ( 0.000 -15.033 -9.426) 17.744 ======================= Grid point 183 (66/96) ======================= q-point: ( 0.17 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.007 ( 2.485 19.613 -0.963) 19.793 2.245 ( 7.880 14.745 -8.540) 18.773 2.477 ( 0.538 10.910 3.798) 11.565 2.608 ( -0.811 4.403 -1.428) 4.699 2.715 ( -2.350 -0.726 1.204) 2.739 2.828 ( 1.681 0.296 -4.080) 4.422 2.901 ( -1.204 -5.285 5.003) 7.376 3.013 ( -0.373 -4.196 1.966) 4.649 3.073 ( -3.841 -4.442 1.284) 6.011 3.182 ( 0.374 -6.418 -4.571) 7.888 3.481 ( -5.788 0.059 -0.476) 5.808 3.539 ( -3.365 -1.276 7.056) 7.921 3.602 ( -5.585 3.369 -3.289) 7.305 3.720 ( 2.222 2.322 0.383) 3.237 4.033 ( 7.966 2.276 2.920) 8.784 4.115 ( -4.851 -4.363 3.272) 7.299 4.206 ( -2.886 10.167 -5.044) 11.711 4.475 ( -6.970 0.871 -2.890) 7.595 4.605 ( 3.198 4.638 -2.854) 6.315 4.639 ( -3.900 1.103 3.064) 5.081 4.910 ( -6.140 -2.530 -3.932) 7.718 4.999 ( 6.308 10.929 -8.558) 15.247 5.285 ( 0.247 -1.025 3.036) 3.214 5.354 ( 0.785 -1.095 0.141) 1.355 5.392 ( 3.681 0.381 2.285) 4.349 5.529 ( 1.032 2.192 3.124) 3.953 5.554 ( -0.955 9.574 3.401) 10.205 5.810 ( 3.223 -2.837 0.840) 4.375 5.842 ( 0.546 10.661 -0.003) 10.675 5.925 ( 0.652 -0.894 -2.644) 2.866 6.020 ( -0.971 2.874 -0.659) 3.104 6.050 ( -0.111 -0.519 -0.691) 0.872 6.174 ( 4.705 1.515 3.118) 5.844 6.413 ( 7.603 -6.256 -5.714) 11.384 6.717 ( -2.053 -12.112 12.885) 17.803 7.177 ( -3.648 -14.505 -9.294) 17.609 ======================= Grid point 184 (67/96) ======================= q-point: ( 0.33 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.112 ( 7.074 14.953 3.459) 16.900 2.410 ( 1.389 7.572 -4.064) 8.705 2.497 ( 5.396 12.425 5.426) 14.592 2.595 ( 0.309 7.045 -1.220) 7.156 2.654 ( -2.811 2.938 -1.389) 4.296 2.862 ( 0.974 -1.619 -3.131) 3.657 2.880 ( -0.982 -0.200 -0.430) 1.090 2.930 ( -7.013 -0.679 1.989) 7.321 3.052 ( 2.958 -4.517 4.959) 7.331 3.189 ( 0.373 -5.994 -3.487) 6.944 3.353 ( -6.173 -2.997 -1.069) 6.944 3.434 ( -7.384 -3.457 -0.828) 8.195 3.524 ( 0.542 1.667 0.864) 1.954 3.705 ( -4.010 0.732 -0.629) 4.125 4.008 ( -1.505 -6.678 -4.207) 8.035 4.156 ( -1.483 -2.478 -2.123) 3.584 4.246 ( 7.597 4.707 -1.177) 9.014 4.352 ( -1.835 6.143 -0.731) 6.453 4.536 ( -4.649 3.252 2.807) 6.330 4.609 ( -5.229 3.643 -0.874) 6.432 4.874 ( 4.271 6.460 -2.414) 8.112 5.081 ( 0.315 10.137 -5.831) 11.698 5.282 ( 0.200 -0.257 1.204) 1.248 5.347 ( -1.504 -1.063 -2.359) 2.993 5.461 ( 1.751 7.003 7.153) 10.162 5.526 ( -1.132 6.817 2.732) 7.430 5.597 ( 5.435 5.861 1.484) 8.130 5.801 ( -2.518 9.666 -3.447) 10.566 5.900 ( 2.804 1.123 1.086) 3.210 5.943 ( 0.692 1.830 -1.329) 2.365 6.003 ( -0.370 -0.492 1.223) 1.369 6.035 ( -1.083 -2.832 0.605) 3.092 6.316 ( 7.773 -4.880 6.040) 10.988 6.566 ( 1.560 -11.513 4.390) 12.420 6.701 ( 4.610 -9.131 -0.331) 10.234 7.064 ( -6.857 -13.145 -8.971) 17.329 ======================= Grid point 185 (68/96) ======================= q-point: (-0.50 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.289 ( -8.535 10.128 6.398) 14.709 2.289 ( 8.535 10.128 6.398) 14.709 2.603 ( -2.047 4.566 -3.071) 5.871 2.603 ( 2.047 4.566 -3.071) 5.871 2.723 ( -10.112 7.956 1.882) 13.003 2.723 ( 10.112 7.956 1.882) 13.003 2.880 ( -0.370 -1.145 -3.356) 3.565 2.880 ( 0.370 -1.145 -3.356) 3.565 3.156 ( -5.256 -2.878 0.862) 6.054 3.156 ( 5.256 -2.878 0.862) 6.054 3.295 ( -3.689 -6.216 -2.033) 7.509 3.295 ( 3.689 -6.216 -2.033) 7.509 3.592 ( -5.081 0.710 1.800) 5.437 3.592 ( 5.081 0.710 1.800) 5.437 4.060 ( -5.063 -7.815 -7.848) 12.178 4.060 ( 5.063 -7.815 -7.848) 12.178 4.379 ( -1.884 7.932 -0.160) 8.154 4.379 ( 1.884 7.932 -0.160) 8.154 4.478 ( -3.598 2.247 1.082) 4.378 4.478 ( 3.598 2.247 1.082) 4.378 5.006 ( -6.233 10.156 -0.001) 11.916 5.006 ( 6.233 10.156 -0.001) 11.916 5.307 ( -1.819 -0.290 -2.139) 2.823 5.307 ( 1.819 -0.290 -2.139) 2.823 5.495 ( -1.736 7.168 5.269) 9.064 5.495 ( 1.736 7.168 5.269) 9.064 5.720 ( -5.076 10.268 -2.786) 11.788 5.720 ( 5.076 10.268 -2.786) 11.788 5.941 ( -0.992 2.296 -0.487) 2.548 5.941 ( 0.992 2.296 -0.487) 2.548 6.011 ( -0.983 -4.187 2.178) 4.821 6.011 ( 0.983 -4.187 2.178) 4.821 6.478 ( -6.715 -9.319 8.966) 14.571 6.478 ( 6.715 -9.319 8.966) 14.571 6.887 ( -9.360 -11.185 -8.321) 16.792 6.887 ( 9.360 -11.185 -8.321) 16.792 ======================= Grid point 189 (69/96) ======================= q-point: ( 0.00 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.411 ( 0.000 19.161 -6.018) 20.084 2.425 ( 0.000 13.213 -5.485) 14.306 2.655 ( 0.000 2.578 -0.651) 2.659 2.668 ( 0.000 -4.987 -1.337) 5.163 2.690 ( 0.000 -3.934 2.458) 4.639 2.696 ( 0.000 -1.192 4.227) 4.392 2.852 ( 0.000 -1.316 2.480) 2.808 2.873 ( 0.000 -8.483 -0.893) 8.530 3.035 ( 0.000 -1.141 -4.764) 4.898 3.066 ( 0.000 -4.304 -6.905) 8.137 3.616 ( 0.000 1.913 3.332) 3.842 3.621 ( 0.000 1.361 7.002) 7.133 3.685 ( 0.000 0.608 3.580) 3.631 3.699 ( 0.000 -0.546 2.413) 2.474 4.002 ( 0.000 4.287 -0.963) 4.394 4.079 ( 0.000 -3.870 1.340) 4.096 4.437 ( 0.000 -0.075 -9.157) 9.157 4.450 ( 0.000 -2.783 -13.686) 13.966 4.714 ( 0.000 4.959 3.222) 5.914 4.815 ( 0.000 16.640 10.169) 19.502 4.857 ( 0.000 -8.313 -3.440) 8.996 5.036 ( 0.000 -0.756 2.256) 2.380 5.233 ( 0.000 -1.813 3.103) 3.594 5.275 ( 0.000 -3.642 1.569) 3.965 5.374 ( 0.000 1.583 -0.161) 1.592 5.424 ( 0.000 -3.602 -2.811) 4.568 5.766 ( 0.000 1.631 -3.594) 3.947 5.772 ( 0.000 3.288 0.800) 3.384 5.914 ( 0.000 3.243 3.375) 4.680 5.938 ( 0.000 2.704 1.844) 3.274 6.034 ( 0.000 -0.099 -0.075) 0.124 6.040 ( 0.000 -0.669 0.999) 1.202 6.276 ( 0.000 2.352 0.489) 2.402 6.442 ( 0.000 4.991 1.000) 5.090 6.495 ( 0.000 2.509 2.845) 3.793 6.877 ( 0.000 -19.312 -8.471) 21.088 ======================= Grid point 190 (70/96) ======================= q-point: ( 0.17 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.369 ( -0.500 16.254 -1.645) 16.345 2.513 ( 4.354 11.787 -6.984) 14.376 2.628 ( -2.112 -3.858 2.882) 5.259 2.675 ( 1.608 1.844 -0.228) 2.457 2.700 ( 1.024 2.966 2.828) 4.224 2.719 ( 1.235 -6.105 0.881) 6.291 2.888 ( 2.245 -2.768 3.183) 4.779 2.901 ( 2.429 -2.992 -2.752) 4.735 3.000 ( -3.045 -0.975 -3.467) 4.716 3.049 ( -1.032 -5.838 -5.972) 8.415 3.487 ( -7.656 0.817 3.409) 8.421 3.512 ( -6.811 -1.518 5.719) 9.022 3.684 ( -2.954 4.320 -2.584) 5.836 3.739 ( 0.579 -0.655 -2.002) 2.185 4.037 ( -3.685 -1.095 2.638) 4.662 4.054 ( 2.763 -1.228 3.828) 4.878 4.315 ( -5.429 3.362 -10.900) 12.633 4.405 ( -4.217 -5.508 -9.409) 11.690 4.691 ( -2.587 4.109 0.990) 4.956 4.770 ( -4.526 -0.613 -0.345) 4.580 4.921 ( 6.182 11.896 6.676) 14.977 5.137 ( 6.262 -2.879 3.271) 7.629 5.238 ( 0.265 0.683 -0.098) 0.739 5.303 ( 1.386 -3.226 0.331) 3.527 5.415 ( 4.841 1.937 1.222) 5.355 5.471 ( 4.287 -3.518 -0.665) 5.586 5.752 ( -0.599 3.894 2.820) 4.845 5.784 ( 0.761 -0.586 -1.861) 2.094 5.959 ( 2.348 4.241 3.085) 5.746 5.971 ( 1.906 4.851 3.144) 6.087 6.029 ( -0.312 0.524 0.085) 0.616 6.050 ( 1.711 -1.151 0.714) 2.182 6.304 ( 2.820 -1.578 -1.279) 3.475 6.416 ( -2.154 5.775 -0.145) 6.165 6.489 ( -0.495 1.504 2.075) 2.610 6.847 ( -2.727 -18.787 -8.496) 20.798 ======================= Grid point 191 (71/96) ======================= q-point: ( 0.33 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.399 ( 3.242 13.546 2.654) 14.179 2.571 ( -0.980 8.263 1.272) 8.418 2.595 ( 0.782 -3.317 2.612) 4.294 2.682 ( -0.910 -0.761 0.958) 1.525 2.751 ( 1.916 -0.186 2.350) 3.037 2.768 ( 4.204 -0.201 -0.923) 4.309 2.878 ( -2.896 0.573 -0.210) 2.960 2.916 ( -3.524 0.842 -3.356) 4.938 2.999 ( 5.464 -0.813 0.359) 5.536 3.062 ( 2.981 -6.336 -4.064) 8.096 3.324 ( -7.696 0.238 -0.380) 7.709 3.361 ( -7.679 -3.245 1.059) 8.404 3.619 ( -0.926 6.842 -4.372) 8.172 3.738 ( 0.284 -1.553 -7.573) 7.736 3.889 ( -7.793 -0.109 -0.384) 7.803 4.021 ( -6.627 -9.037 -3.880) 11.859 4.328 ( 5.971 3.738 -2.405) 7.443 4.388 ( 3.156 -1.814 -3.296) 4.911 4.607 ( -5.109 3.290 0.387) 6.089 4.649 ( -6.448 -0.422 -0.505) 6.482 5.067 ( 6.592 10.880 4.796) 13.596 5.224 ( 2.005 -5.026 2.988) 6.181 5.237 ( -0.489 5.062 -2.475) 5.656 5.305 ( -1.068 -2.530 -1.349) 3.059 5.558 ( 5.922 3.642 4.452) 8.256 5.605 ( 7.750 0.787 3.009) 8.351 5.734 ( -0.590 4.587 6.542) 8.012 5.811 ( 1.131 -3.255 1.591) 3.796 5.964 ( -0.528 4.221 2.418) 4.893 5.999 ( 1.031 1.421 1.692) 2.438 6.014 ( -1.389 3.371 1.931) 4.125 6.105 ( 0.911 0.226 1.543) 1.806 6.346 ( -0.002 0.450 0.991) 1.089 6.411 ( 1.486 7.212 -5.458) 9.166 6.497 ( 3.213 -8.171 -1.905) 8.984 6.762 ( -5.176 -17.198 -8.383) 19.820 ======================= Grid point 192 (72/96) ======================= q-point: (-0.50 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.493 ( -4.801 10.046 5.301) 12.332 2.493 ( 4.801 10.046 5.301) 12.332 2.643 ( -2.487 -3.000 1.657) 4.234 2.643 ( 2.487 -3.000 1.657) 4.234 2.802 ( -2.833 1.604 2.477) 4.091 2.802 ( 2.833 1.604 2.477) 4.091 2.847 ( -2.862 -1.531 -2.166) 3.903 2.847 ( 2.862 -1.531 -2.166) 3.903 3.143 ( -5.966 1.255 -2.584) 6.622 3.143 ( 5.966 1.255 -2.584) 6.622 3.191 ( -5.607 -3.784 -2.735) 7.296 3.191 ( 5.607 -3.784 -2.735) 7.296 3.675 ( -5.402 7.724 -4.044) 10.257 3.675 ( 5.402 7.724 -4.044) 10.257 3.868 ( -5.818 -10.721 -7.308) 14.220 3.868 ( 5.818 -10.721 -7.308) 14.220 4.476 ( -6.005 2.803 -0.483) 6.644 4.476 ( 6.005 2.803 -0.483) 6.644 4.504 ( -5.911 -0.016 0.244) 5.916 4.504 ( 5.911 -0.016 0.244) 5.916 5.185 ( -4.076 6.524 0.913) 7.746 5.185 ( 4.076 6.524 0.913) 7.746 5.269 ( -1.961 -2.830 -0.189) 3.448 5.269 ( 1.961 -2.830 -0.189) 3.448 5.652 ( -2.694 8.798 6.606) 11.327 5.652 ( 2.694 8.798 6.606) 11.327 5.792 ( -3.647 -3.779 4.884) 7.172 5.792 ( 3.647 -3.779 4.884) 7.172 5.974 ( -1.661 3.108 1.752) 3.935 5.974 ( 1.661 3.108 1.752) 3.935 6.052 ( -3.940 0.496 1.336) 4.190 6.052 ( 3.940 0.496 1.336) 4.190 6.384 ( -2.683 5.297 -1.407) 6.103 6.384 ( 2.683 5.297 -1.407) 6.103 6.629 ( -6.957 -14.567 -7.471) 17.788 6.629 ( 6.957 -14.567 -7.471) 17.788 ======================= Grid point 231 (73/96) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( 0.000 0.000 -21.358) 21.358 1.575 ( 0.000 0.000 21.358) 21.358 1.809 ( 0.000 0.000 -26.990) 26.990 1.809 ( 0.000 0.000 26.990) 26.990 2.483 ( 0.000 0.000 -22.216) 22.216 2.483 ( 0.000 0.000 22.216) 22.216 3.032 ( 0.000 0.000 -5.077) 5.077 3.032 ( 0.000 0.000 5.077) 5.077 3.105 ( 0.000 0.000 -6.794) 6.794 3.105 ( 0.000 0.000 6.794) 6.794 3.334 ( 0.000 0.000 -0.443) 0.443 3.334 ( 0.000 0.000 0.443) 0.443 3.864 ( 0.000 0.000 -1.607) 1.607 3.864 ( 0.000 0.000 1.607) 1.607 3.904 ( 0.000 0.000 -2.531) 2.531 3.904 ( 0.000 0.000 2.531) 2.531 3.917 ( 0.000 0.000 -1.347) 1.347 3.917 ( 0.000 0.000 1.347) 1.347 4.422 ( 0.000 0.000 -18.286) 18.286 4.422 ( 0.000 0.000 18.286) 18.286 4.774 ( 0.000 0.000 -1.853) 1.853 4.774 ( 0.000 0.000 1.853) 1.853 5.261 ( 0.000 0.000 -4.875) 4.875 5.261 ( 0.000 0.000 4.875) 4.875 5.549 ( 0.000 0.000 -2.039) 2.039 5.549 ( 0.000 0.000 2.039) 2.039 5.735 ( 0.000 0.000 -11.451) 11.451 5.735 ( 0.000 0.000 11.451) 11.451 5.887 ( 0.000 0.000 -1.769) 1.769 5.887 ( 0.000 0.000 1.769) 1.769 6.120 ( 0.000 0.000 -0.504) 0.504 6.120 ( 0.000 0.000 0.504) 0.504 6.172 ( 0.000 0.000 -3.606) 3.606 6.172 ( 0.000 0.000 3.606) 3.606 7.590 ( 0.000 0.000 -11.025) 11.025 7.590 ( 0.000 0.000 11.025) 11.025 ======================= Grid point 233 (74/96) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.578 ( 2.682 0.000 -20.983) 21.154 1.578 ( 2.682 0.000 20.983) 21.154 1.891 ( 7.313 0.000 -25.009) 26.056 1.891 ( 7.313 0.000 25.009) 26.056 2.622 ( 8.117 0.000 -14.386) 16.518 2.622 ( 8.117 0.000 14.386) 16.518 2.946 ( -7.561 0.000 -6.904) 10.239 2.946 ( -7.561 0.000 6.904) 10.239 3.046 ( -2.693 0.000 -13.776) 14.036 3.046 ( -2.693 0.000 13.776) 14.036 3.336 ( 0.228 0.000 -1.462) 1.480 3.336 ( 0.228 0.000 1.462) 1.480 3.837 ( -1.301 0.000 -4.314) 4.505 3.837 ( -1.301 0.000 4.314) 4.505 3.907 ( 0.437 0.000 -5.414) 5.431 3.907 ( 0.437 0.000 5.414) 5.431 3.972 ( 3.474 0.000 -4.534) 5.712 3.972 ( 3.474 0.000 4.534) 5.712 4.392 ( -2.509 0.000 -17.097) 17.280 4.392 ( -2.509 0.000 17.097) 17.280 4.687 ( -7.710 0.000 -4.467) 8.911 4.687 ( -7.710 0.000 4.467) 8.911 5.216 ( -5.263 0.000 -2.560) 5.852 5.216 ( -5.263 0.000 2.560) 5.852 5.504 ( -9.546 0.000 -4.921) 10.740 5.504 ( -9.546 0.000 4.921) 10.740 5.632 ( 4.231 0.000 -2.056) 4.704 5.632 ( 4.231 0.000 2.056) 4.704 5.894 ( 0.674 0.000 -1.565) 1.704 5.894 ( 0.674 0.000 1.565) 1.704 6.112 ( -0.658 0.000 -0.409) 0.775 6.112 ( -0.658 0.000 0.409) 0.775 6.452 ( 17.711 0.000 -7.421) 19.202 6.452 ( 17.711 0.000 7.421) 19.202 7.534 ( -4.912 0.000 -10.668) 11.745 7.534 ( -4.912 0.000 10.668) 11.745 ======================= Grid point 235 (75/96) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.760 ( 14.063 0.000 -15.626) 21.022 1.760 ( 14.063 0.000 15.626) 21.022 2.100 ( 11.256 0.000 -19.697) 22.686 2.100 ( 11.256 0.000 19.697) 22.686 2.554 ( -13.521 0.000 -9.488) 16.517 2.554 ( -13.521 0.000 9.488) 16.517 2.735 ( -11.276 0.000 -9.986) 15.063 2.735 ( -11.276 0.000 9.986) 15.063 3.175 ( 11.894 0.000 -16.157) 20.063 3.175 ( 11.894 0.000 16.157) 20.063 3.346 ( 0.833 0.000 -4.331) 4.411 3.346 ( 0.833 0.000 4.331) 4.411 3.818 ( -0.508 0.000 -2.384) 2.438 3.818 ( -0.508 0.000 2.384) 2.438 3.927 ( 1.331 0.000 -10.634) 10.717 3.927 ( 1.331 0.000 10.634) 10.717 4.038 ( 2.353 0.000 -2.573) 3.487 4.038 ( 2.353 0.000 2.573) 3.487 4.330 ( -2.905 0.000 -13.548) 13.856 4.330 ( -2.905 0.000 13.548) 13.856 4.487 ( -9.615 0.000 -14.251) 17.192 4.487 ( -9.615 0.000 14.251) 17.192 5.003 ( -10.445 0.000 -5.388) 11.753 5.003 ( -10.445 0.000 5.388) 11.753 5.476 ( 3.627 0.000 -3.045) 4.736 5.476 ( 3.627 0.000 3.045) 4.736 5.689 ( 0.511 0.000 -2.591) 2.641 5.689 ( 0.511 0.000 2.591) 2.641 5.912 ( 0.802 0.000 -0.959) 1.250 5.912 ( 0.802 0.000 0.959) 1.250 6.095 ( -0.786 0.000 -0.192) 0.809 6.095 ( -0.786 0.000 0.192) 0.809 6.807 ( 14.463 0.000 -8.560) 16.806 6.807 ( 14.463 0.000 8.560) 16.806 7.396 ( -7.495 0.000 -9.648) 12.217 7.396 ( -7.495 0.000 9.648) 12.217 ======================= Grid point 237 (76/96) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.058 ( -0.000 0.000 -0.000) 0.000 2.058 ( -0.000 0.000 0.000) 0.000 2.259 ( -0.000 0.000 0.000) 0.000 2.259 ( 0.000 0.000 0.000) 0.000 2.284 ( -0.000 0.000 -0.000) 0.000 2.284 ( 0.000 0.000 0.000) 0.000 2.551 ( 0.000 0.000 0.000) 0.000 2.551 ( 0.000 0.000 0.000) 0.000 3.315 ( 0.000 0.000 0.000) 0.000 3.315 ( 0.000 0.000 0.000) 0.000 3.381 ( -0.000 0.000 -0.000) 0.000 3.381 ( 0.000 0.000 0.000) 0.000 3.813 ( 0.000 0.000 0.000) 0.000 3.813 ( 0.000 0.000 0.000) 0.000 3.948 ( 0.000 0.000 -0.000) 0.000 3.948 ( 0.000 0.000 0.000) 0.000 4.064 ( 0.000 0.000 0.000) 0.000 4.064 ( 0.000 0.000 0.000) 0.000 4.289 ( 0.000 0.000 -0.000) 0.000 4.289 ( 0.000 0.000 0.000) 0.000 4.360 ( 0.000 0.000 0.000) 0.000 4.360 ( -0.000 0.000 0.000) 0.000 4.882 ( 0.000 0.000 0.000) 0.000 4.882 ( 0.000 0.000 0.000) 0.000 5.536 ( 0.000 0.000 0.000) 0.000 5.536 ( 0.000 0.000 0.000) 0.000 5.680 ( -0.000 0.000 -0.000) 0.000 5.680 ( 0.000 0.000 0.000) 0.000 5.922 ( 0.000 0.000 0.000) 0.000 5.922 ( 0.000 0.000 0.000) 0.000 6.085 ( 0.000 0.000 0.000) 0.000 6.085 ( 0.000 0.000 0.000) 0.000 7.006 ( -0.000 0.000 -0.000) 0.000 7.006 ( 0.000 0.000 0.000) 0.000 7.273 ( 0.000 0.000 -0.000) 0.000 7.273 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 245 (77/96) ======================= q-point: ( 0.00 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( 0.000 -3.304 -1.850) 3.787 1.514 ( 0.000 -3.304 1.850) 3.787 1.889 ( 0.000 6.943 -3.583) 7.813 1.889 ( 0.000 6.943 3.583) 7.813 2.667 ( 0.000 15.898 -17.837) 23.893 2.667 ( 0.000 15.898 17.837) 23.893 2.983 ( 0.000 -2.675 -0.402) 2.705 2.983 ( 0.000 -2.675 0.402) 2.705 3.163 ( 0.000 4.309 -5.280) 6.815 3.163 ( 0.000 4.309 5.280) 6.815 3.331 ( 0.000 -0.652 -1.252) 1.412 3.331 ( 0.000 -0.652 1.252) 1.412 3.674 ( 0.000 -8.963 -0.673) 8.988 3.674 ( 0.000 -8.963 0.673) 8.988 4.006 ( 0.000 8.210 -7.112) 10.862 4.006 ( 0.000 8.210 7.112) 10.862 4.111 ( 0.000 10.278 -5.846) 11.824 4.111 ( 0.000 10.278 5.846) 11.824 4.395 ( 0.000 -3.010 -14.747) 15.051 4.395 ( 0.000 -3.010 14.747) 15.051 4.719 ( 0.000 -3.236 -4.271) 5.358 4.719 ( 0.000 -3.236 4.271) 5.358 5.248 ( 0.000 -1.197 -3.899) 4.078 5.248 ( 0.000 -1.197 3.899) 4.078 5.537 ( 0.000 -0.870 -1.231) 1.508 5.537 ( 0.000 -0.870 1.231) 1.508 5.696 ( 0.000 -3.622 -10.768) 11.361 5.696 ( 0.000 -3.622 10.768) 11.361 5.934 ( 0.000 2.818 -1.904) 3.401 5.934 ( 0.000 2.818 1.904) 3.401 6.080 ( 0.000 -2.121 -1.287) 2.481 6.080 ( 0.000 -2.121 1.287) 2.481 6.217 ( 0.000 2.772 -3.320) 4.326 6.217 ( 0.000 2.772 3.320) 4.326 7.542 ( 0.000 -4.660 -11.326) 12.247 7.542 ( 0.000 -4.660 11.326) 12.247 ======================= Grid point 247 (78/96) ======================= q-point: ( 0.17 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( 5.233 -0.477 -13.092) 14.107 1.558 ( 5.233 -0.477 13.092) 14.107 1.960 ( 6.588 6.199 -14.929) 17.456 1.960 ( 6.588 6.199 14.929) 17.456 2.734 ( 1.393 8.260 -7.771) 11.427 2.734 ( 1.393 8.260 7.771) 11.427 2.928 ( -3.999 1.058 -1.175) 4.300 2.928 ( -3.999 1.058 1.175) 4.300 3.116 ( -1.665 5.837 -12.217) 13.642 3.116 ( -1.665 5.837 12.217) 13.642 3.335 ( 0.346 -0.319 -0.594) 0.758 3.335 ( 0.346 -0.319 0.594) 0.758 3.680 ( 1.049 -7.594 -2.651) 8.111 3.680 ( 1.049 -7.594 2.651) 8.111 4.035 ( 1.719 6.005 -2.912) 6.892 4.035 ( 1.719 6.005 2.912) 6.892 4.097 ( -1.017 9.774 -3.252) 10.351 4.097 ( -1.017 9.774 3.252) 10.351 4.367 ( -2.261 -1.949 -13.707) 14.029 4.367 ( -2.261 -1.949 13.707) 14.029 4.648 ( -5.901 -2.446 -5.194) 8.233 4.648 ( -5.901 -2.446 5.194) 8.233 5.201 ( -6.427 -1.316 -3.490) 7.430 5.201 ( -6.427 -1.316 3.490) 7.430 5.494 ( -7.436 -0.975 -3.457) 8.258 5.494 ( -7.436 -0.975 3.457) 8.258 5.596 ( 2.380 -2.621 -2.285) 4.214 5.596 ( 2.380 -2.621 2.285) 4.214 5.936 ( 0.415 2.425 -1.971) 3.152 5.936 ( 0.415 2.425 1.971) 3.152 6.120 ( 0.703 0.694 -0.316) 1.037 6.120 ( 0.703 0.694 0.316) 1.037 6.443 ( 16.555 -0.881 -7.426) 18.166 6.443 ( 16.555 -0.881 7.426) 18.166 7.488 ( -4.800 -4.498 -10.952) 12.776 7.488 ( -4.800 -4.498 10.952) 12.776 ======================= Grid point 249 (79/96) ======================= q-point: ( 0.33 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.775 ( 14.737 2.104 -13.221) 19.910 1.775 ( 14.737 2.104 13.221) 19.910 2.150 ( 9.833 4.433 -14.905) 18.398 2.150 ( 9.833 4.433 14.905) 18.398 2.583 ( -12.511 1.962 -7.784) 14.865 2.583 ( -12.511 1.962 7.784) 14.865 2.761 ( -11.441 3.080 -9.016) 14.889 2.761 ( -11.441 3.080 9.016) 14.889 3.235 ( 8.860 5.370 -11.698) 15.627 3.235 ( 8.860 5.370 11.698) 15.627 3.349 ( 1.192 0.407 -5.256) 5.405 3.349 ( 1.192 0.407 5.256) 5.405 3.737 ( 4.431 -3.514 -4.373) 7.149 3.737 ( 4.431 -3.514 4.373) 7.149 4.017 ( -3.375 5.200 -7.112) 9.435 4.017 ( -3.375 5.200 7.112) 9.435 4.106 ( 1.604 3.186 -4.146) 5.469 4.106 ( 1.604 3.186 4.146) 5.469 4.319 ( -1.710 1.085 -11.302) 11.482 4.319 ( -1.710 1.085 11.302) 11.482 4.499 ( -7.333 2.215 -10.502) 12.999 4.499 ( -7.333 2.215 10.502) 12.999 4.980 ( -10.140 -1.889 -5.584) 11.728 4.980 ( -10.140 -1.889 5.584) 11.728 5.466 ( 2.436 -0.549 -2.323) 3.410 5.466 ( 2.436 -0.549 2.323) 3.410 5.633 ( 0.293 -4.488 -1.788) 4.840 5.633 ( 0.293 -4.488 1.788) 4.840 5.946 ( 0.449 2.099 -1.143) 2.432 5.946 ( 0.449 2.099 1.143) 2.432 6.127 ( 0.136 2.530 -0.164) 2.539 6.127 ( 0.136 2.530 0.164) 2.539 6.789 ( 14.501 -1.905 -8.750) 17.043 6.789 ( 14.501 -1.905 8.750) 17.043 7.349 ( -7.697 -4.488 -9.972) 13.373 7.349 ( -7.697 -4.488 9.972) 13.373 ======================= Grid point 251 (80/96) ======================= q-point: (-0.50 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.105 ( -0.000 4.704 -0.000) 4.704 2.105 ( -0.000 4.704 0.000) 4.704 2.167 ( -0.000 -2.536 -0.000) 2.536 2.167 ( 0.000 -2.536 0.000) 2.536 2.460 ( -0.000 10.112 -0.000) 10.112 2.460 ( 0.000 10.112 0.000) 10.112 2.543 ( 0.000 -0.597 -0.000) 0.597 2.543 ( 0.000 -0.597 0.000) 0.597 3.322 ( 0.000 0.431 0.000) 0.431 3.322 ( 0.000 0.431 0.000) 0.431 3.388 ( 0.000 1.066 -0.000) 1.066 3.388 ( 0.000 1.066 0.000) 1.066 3.833 ( -0.000 2.071 -0.000) 2.071 3.833 ( 0.000 2.071 0.000) 2.071 3.940 ( 0.000 1.347 -0.000) 1.347 3.940 ( 0.000 1.347 0.000) 1.347 4.134 ( 0.000 0.906 -0.000) 0.906 4.134 ( 0.000 0.906 0.000) 0.906 4.300 ( 0.000 0.945 -0.000) 0.945 4.300 ( 0.000 0.945 -0.000) 0.945 4.394 ( -0.000 7.268 0.000) 7.268 4.394 ( 0.000 7.268 0.000) 7.268 4.865 ( 0.000 -1.584 0.000) 1.584 4.865 ( 0.000 -1.584 0.000) 1.584 5.508 ( 0.000 -1.948 0.000) 1.948 5.508 ( 0.000 -1.948 0.000) 1.948 5.625 ( -0.000 -4.599 -0.000) 4.599 5.625 ( 0.000 -4.599 0.000) 4.599 5.952 ( 0.000 2.107 0.000) 2.107 5.952 ( 0.000 2.107 0.000) 2.107 6.128 ( 0.000 3.207 0.000) 3.207 6.128 ( 0.000 3.207 0.000) 3.207 6.996 ( -0.000 -0.937 -0.000) 0.937 6.996 ( 0.000 -0.937 0.000) 0.937 7.216 ( 0.000 -5.614 0.000) 5.614 7.216 ( 0.000 -5.614 0.000) 5.614 ======================= Grid point 259 (81/96) ======================= q-point: ( 0.00 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( 0.000 4.701 -12.594) 13.443 1.520 ( 0.000 4.701 12.594) 13.443 2.067 ( 0.000 10.897 -7.438) 13.194 2.067 ( 0.000 10.897 7.438) 13.194 2.849 ( 0.000 -1.164 -2.031) 2.341 2.849 ( 0.000 -1.164 2.031) 2.341 3.083 ( 0.000 11.637 -5.352) 12.809 3.083 ( 0.000 11.637 5.352) 12.809 3.271 ( 0.000 1.714 -0.026) 1.714 3.271 ( 0.000 1.714 0.026) 1.714 3.302 ( 0.000 4.979 -10.023) 11.192 3.302 ( 0.000 4.979 10.023) 11.192 3.558 ( 0.000 -2.779 -3.183) 4.226 3.558 ( 0.000 -2.779 3.183) 4.226 4.149 ( 0.000 4.431 -14.001) 14.685 4.149 ( 0.000 4.431 14.001) 14.685 4.246 ( 0.000 -1.061 -2.503) 2.718 4.246 ( 0.000 -1.061 2.503) 2.718 4.325 ( 0.000 1.317 -2.877) 3.164 4.325 ( 0.000 1.317 2.877) 3.164 4.773 ( 0.000 9.939 -4.240) 10.805 4.773 ( 0.000 9.939 4.240) 10.805 5.218 ( 0.000 -1.765 -1.355) 2.225 5.218 ( 0.000 -1.765 1.355) 2.225 5.519 ( 0.000 -1.047 -0.962) 1.422 5.519 ( 0.000 -1.047 0.962) 1.422 5.608 ( 0.000 -4.813 -8.671) 9.917 5.608 ( 0.000 -4.813 8.671) 9.917 5.937 ( 0.000 -2.209 -1.389) 2.609 5.937 ( 0.000 -2.209 1.389) 2.609 6.065 ( 0.000 -0.084 -2.510) 2.512 6.065 ( 0.000 -0.084 2.510) 2.512 6.257 ( 0.000 0.947 -5.085) 5.172 6.257 ( 0.000 0.947 5.085) 5.172 7.419 ( 0.000 -7.577 -12.100) 14.277 7.419 ( 0.000 -7.577 12.100) 14.277 ======================= Grid point 261 (82/96) ======================= q-point: ( 0.17 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.606 ( 7.990 5.787 -12.229) 15.712 1.606 ( 7.990 5.787 12.229) 15.712 2.119 ( 4.877 9.760 -9.560) 14.507 2.119 ( 4.877 9.760 9.560) 14.507 2.787 ( -5.777 -1.168 -3.643) 6.929 2.787 ( -5.777 -1.168 3.643) 6.929 3.046 ( -5.530 6.023 -1.454) 8.305 3.046 ( -5.530 6.023 1.454) 8.305 3.266 ( 1.308 4.243 -5.746) 7.262 3.266 ( 1.308 4.243 5.746) 7.262 3.331 ( 2.177 4.808 -9.341) 10.729 3.331 ( 2.177 4.808 9.341) 10.729 3.598 ( 4.218 0.013 -1.408) 4.447 3.598 ( 4.218 0.013 1.408) 4.447 4.083 ( -3.571 -2.883 -5.296) 7.008 4.083 ( -3.571 -2.883 5.296) 7.008 4.237 ( -3.223 5.152 -6.959) 9.239 4.237 ( -3.223 5.152 6.959) 9.239 4.373 ( 3.843 2.084 -3.845) 5.822 4.373 ( 3.843 2.084 3.845) 5.822 4.689 ( -5.693 8.155 -3.363) 10.498 4.689 ( -5.693 8.155 3.363) 10.498 5.178 ( -6.594 -0.250 -4.880) 8.207 5.178 ( -6.594 -0.250 4.880) 8.207 5.471 ( -2.743 -1.096 -0.593) 3.013 5.471 ( -2.743 -1.096 0.593) 3.013 5.552 ( -0.707 -1.762 -4.026) 4.451 5.552 ( -0.707 -1.762 4.026) 4.451 5.949 ( 0.565 -1.024 -1.005) 1.542 5.949 ( 0.565 -1.024 1.005) 1.542 6.124 ( 2.517 -0.905 -1.287) 2.968 6.124 ( 2.517 -0.905 1.287) 2.968 6.416 ( 13.492 -1.885 -7.715) 15.656 6.416 ( 13.492 -1.885 7.715) 15.656 7.369 ( -4.505 -7.316 -11.715) 14.528 7.369 ( -4.505 -7.316 11.715) 14.528 ======================= Grid point 263 (83/96) ======================= q-point: ( 0.33 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.858 ( 14.894 6.280 -11.899) 20.071 1.858 ( 14.894 6.280 11.899) 20.071 2.261 ( 7.017 6.854 -8.875) 13.228 2.261 ( 7.017 6.854 8.875) 13.228 2.612 ( -9.640 1.347 -6.970) 11.971 2.612 ( -9.640 1.347 6.970) 11.971 2.840 ( -11.981 3.973 -6.020) 13.985 2.840 ( -11.981 3.973 6.020) 13.985 3.304 ( 1.399 -0.385 -2.895) 3.239 3.304 ( 1.399 -0.385 2.895) 3.239 3.388 ( 2.449 3.185 -7.461) 8.474 3.388 ( 2.449 3.185 7.461) 8.474 3.746 ( 8.881 4.443 -4.657) 10.968 3.746 ( 8.881 4.443 4.657) 10.968 4.037 ( -0.980 -5.664 -4.174) 7.104 4.037 ( -0.980 -5.664 4.174) 7.104 4.127 ( -5.610 4.585 -7.371) 10.336 4.127 ( -5.610 4.585 7.371) 10.336 4.397 ( -3.034 3.856 -3.479) 6.014 4.397 ( -3.034 3.856 3.479) 6.014 4.627 ( 1.268 9.996 -1.917) 10.257 4.627 ( 1.268 9.996 1.917) 10.257 4.967 ( -10.111 2.643 -7.092) 12.630 4.967 ( -10.111 2.643 7.092) 12.630 5.469 ( 1.190 0.908 -1.394) 2.045 5.469 ( 1.190 0.908 1.394) 2.045 5.545 ( -0.522 -3.991 -1.353) 4.246 5.545 ( -0.522 -3.991 1.353) 4.246 5.964 ( 0.743 -0.438 -0.603) 1.052 5.964 ( 0.743 -0.438 0.603) 1.052 6.159 ( 0.989 -0.020 -0.544) 1.129 6.159 ( 0.989 -0.020 0.544) 1.129 6.730 ( 14.247 -4.146 -9.271) 17.496 6.730 ( 14.247 -4.146 9.271) 17.496 7.233 ( -7.988 -7.011 -10.855) 15.192 7.233 ( -7.988 -7.011 10.855) 15.192 ======================= Grid point 265 (84/96) ======================= q-point: (-0.50 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.164 ( -0.000 2.013 -0.000) 2.013 2.164 ( 0.000 2.013 0.000) 2.013 2.237 ( 0.000 8.292 0.000) 8.292 2.237 ( 0.000 8.292 0.000) 8.292 2.544 ( 0.000 1.240 -0.000) 1.240 2.544 ( -0.000 1.240 0.000) 1.240 2.631 ( -0.000 6.693 -0.000) 6.693 2.631 ( 0.000 6.693 0.000) 6.693 3.320 ( 0.000 -0.906 -0.000) 0.906 3.320 ( 0.000 -0.906 0.000) 0.906 3.415 ( 0.000 0.597 0.000) 0.597 3.415 ( 0.000 0.597 0.000) 0.597 3.911 ( -0.000 6.157 -0.000) 6.157 3.911 ( -0.000 6.157 0.000) 6.157 3.954 ( 0.000 -4.981 -0.000) 4.981 3.954 ( 0.000 -4.981 0.000) 4.981 4.101 ( 0.000 2.665 -0.000) 2.665 4.101 ( 0.000 2.665 0.000) 2.665 4.323 ( -0.000 1.649 -0.000) 1.649 4.323 ( 0.000 1.649 0.000) 1.649 4.676 ( 0.000 18.789 0.000) 18.789 4.676 ( 0.000 18.789 0.000) 18.789 4.831 ( -0.000 -1.363 -0.000) 1.363 4.831 ( 0.000 -1.363 0.000) 1.363 5.489 ( 0.000 0.292 -0.000) 0.292 5.489 ( 0.000 0.292 0.000) 0.292 5.533 ( -0.000 -4.209 -0.000) 4.209 5.533 ( 0.000 -4.209 0.000) 4.209 5.973 ( 0.000 -0.213 0.000) 0.213 5.973 ( 0.000 -0.213 0.000) 0.213 6.169 ( 0.000 0.288 0.000) 0.288 6.169 ( 0.000 0.288 0.000) 0.288 6.966 ( -0.000 -2.300 -0.000) 2.300 6.966 ( 0.000 -2.300 0.000) 2.300 7.066 ( 0.000 -9.206 0.000) 9.206 7.066 ( 0.000 -9.206 0.000) 9.206 ======================= Grid point 273 (85/96) ======================= q-point: ( 0.00 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.700 ( 0.000 12.989 -10.608) 16.770 1.700 ( 0.000 12.989 10.608) 16.770 2.305 ( 0.000 12.749 -7.883) 14.989 2.305 ( 0.000 12.749 7.883) 14.989 2.803 ( 0.000 -2.288 -1.411) 2.688 2.803 ( 0.000 -2.288 1.411) 2.688 3.165 ( 0.000 -3.166 -2.188) 3.848 3.165 ( 0.000 -3.166 2.188) 3.848 3.182 ( 0.000 -4.195 -4.397) 6.078 3.182 ( 0.000 -4.195 4.397) 6.078 3.528 ( 0.000 2.651 -1.222) 2.919 3.528 ( 0.000 2.651 1.222) 2.919 3.596 ( 0.000 11.131 -7.182) 13.247 3.596 ( 0.000 11.131 7.182) 13.246 4.152 ( 0.000 -2.866 -15.568) 15.829 4.152 ( 0.000 -2.866 15.568) 15.829 4.206 ( 0.000 1.715 -11.086) 11.218 4.206 ( 0.000 1.715 11.086) 11.218 4.444 ( 0.000 8.554 -0.544) 8.572 4.444 ( 0.000 8.554 0.544) 8.572 4.981 ( 0.000 4.247 -4.225) 5.991 4.981 ( 0.000 4.247 4.225) 5.991 5.225 ( 0.000 5.359 -0.386) 5.373 5.225 ( 0.000 5.359 0.386) 5.373 5.480 ( 0.000 -3.520 -5.733) 6.728 5.480 ( 0.000 -3.520 5.733) 6.728 5.558 ( 0.000 2.451 -4.994) 5.564 5.558 ( 0.000 2.451 4.994) 5.564 5.883 ( 0.000 -2.857 -2.703) 3.933 5.883 ( 0.000 -2.857 2.703) 3.933 6.047 ( 0.000 -1.512 -1.996) 2.504 6.047 ( 0.000 -1.512 1.996) 2.504 6.251 ( 0.000 -1.496 -6.530) 6.699 6.251 ( 0.000 -1.496 6.530) 6.699 7.243 ( 0.000 -10.360 -12.493) 16.229 7.243 ( 0.000 -10.360 12.493) 16.229 ======================= Grid point 275 (86/96) ======================= q-point: ( 0.17 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.787 ( 7.888 12.269 -10.746) 18.117 1.787 ( 7.888 12.269 10.746) 18.117 2.336 ( 2.905 11.803 -7.499) 14.282 2.336 ( 2.905 11.803 7.499) 14.282 2.761 ( -3.832 -0.987 -2.746) 4.817 2.761 ( -3.832 -0.987 2.746) 4.817 3.092 ( -5.948 -1.089 -2.657) 6.605 3.092 ( -5.948 -1.089 2.657) 6.605 3.214 ( 1.687 -4.632 -4.448) 6.640 3.214 ( 1.687 -4.632 4.448) 6.640 3.459 ( -3.649 2.782 -1.810) 4.933 3.459 ( -3.649 2.782 1.810) 4.933 3.676 ( 4.356 3.897 -1.010) 5.931 3.676 ( 4.356 3.897 1.010) 5.931 4.039 ( -3.329 1.729 -0.622) 3.802 4.039 ( -3.329 1.729 0.622) 3.802 4.299 ( -0.515 0.093 -6.731) 6.752 4.299 ( -0.515 0.093 6.731) 6.752 4.452 ( 3.094 8.348 -5.873) 10.666 4.452 ( 3.094 8.348 5.873) 10.666 4.844 ( -8.511 3.427 -2.987) 9.649 4.844 ( -8.511 3.427 2.987) 9.649 5.253 ( -0.812 7.959 -2.526) 8.389 5.253 ( -0.812 7.959 2.526) 8.389 5.466 ( -0.109 1.141 -1.850) 2.176 5.466 ( -0.109 1.141 1.850) 2.176 5.533 ( -1.468 1.240 -2.531) 3.178 5.533 ( -1.468 1.240 2.531) 3.178 5.910 ( 1.538 -2.566 -1.295) 3.259 5.910 ( 1.538 -2.566 1.295) 3.259 6.080 ( 2.179 -3.106 -1.567) 4.105 6.080 ( 2.179 -3.106 1.567) 4.105 6.364 ( 10.001 -3.529 -7.918) 13.235 6.364 ( 10.001 -3.529 7.918) 13.235 7.200 ( -3.994 -10.003 -12.151) 16.237 7.200 ( -3.994 -10.003 12.151) 16.237 ======================= Grid point 277 (87/96) ======================= q-point: ( 0.33 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.018 ( 12.842 9.867 -11.241) 19.714 2.018 ( 12.842 9.867 11.241) 19.714 2.420 ( 3.936 8.926 -4.524) 10.753 2.420 ( 3.936 8.926 4.524) 10.753 2.650 ( -5.724 2.767 -7.602) 9.909 2.650 ( -5.724 2.767 7.602) 9.909 2.904 ( -10.682 2.548 -1.814) 11.131 2.904 ( -10.682 2.548 1.814) 11.131 3.252 ( 1.729 -4.544 -2.942) 5.683 3.252 ( 1.729 -4.544 2.942) 5.683 3.401 ( -1.855 -1.644 -0.899) 2.637 3.401 ( -1.855 -1.644 0.899) 2.637 3.744 ( 2.363 -6.277 -6.047) 9.031 3.744 ( 2.363 -6.277 6.047) 9.031 4.041 ( 1.020 4.647 -8.235) 9.510 4.041 ( 1.020 4.647 8.235) 9.510 4.213 ( -3.170 4.320 -3.737) 6.533 4.213 ( -3.170 4.320 3.737) 6.533 4.481 ( -3.589 5.583 -2.470) 7.082 4.481 ( -3.589 5.583 2.470) 7.082 4.768 ( 3.074 5.203 -4.556) 7.568 4.768 ( 3.074 5.203 4.556) 7.568 5.163 ( -6.135 14.520 -5.142) 16.581 5.163 ( -6.135 14.520 5.142) 16.581 5.484 ( 0.359 0.879 -3.874) 3.989 5.484 ( 0.359 0.879 3.874) 3.989 5.510 ( -0.060 1.609 -4.793) 5.056 5.510 ( -0.060 1.609 4.793) 5.056 5.938 ( 1.036 -1.735 -0.030) 2.021 5.938 ( 1.036 -1.735 0.030) 2.021 6.118 ( 1.262 -3.832 -0.878) 4.129 6.118 ( 1.262 -3.832 0.878) 4.129 6.623 ( 12.734 -6.752 -9.395) 17.205 6.623 ( 12.734 -6.752 9.395) 17.205 7.075 ( -7.494 -9.110 -11.340) 16.363 7.075 ( -7.494 -9.110 11.340) 16.363 ======================= Grid point 279 (88/96) ======================= q-point: (-0.50 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.241 ( 0.000 5.723 0.000) 5.723 2.241 ( 0.000 5.723 0.000) 5.723 2.408 ( -0.000 8.173 0.000) 8.173 2.408 ( 0.000 8.173 0.000) 8.173 2.615 ( 0.000 6.516 -0.000) 6.516 2.615 ( -0.000 6.516 0.000) 6.516 2.732 ( -0.000 4.016 -0.000) 4.016 2.732 ( 0.000 4.016 0.000) 4.016 3.275 ( 0.000 -3.861 -0.000) 3.861 3.275 ( 0.000 -3.861 0.000) 3.861 3.378 ( 0.000 -4.232 0.000) 4.232 3.378 ( 0.000 -4.232 0.000) 4.232 3.782 ( 0.000 -9.402 0.000) 9.402 3.782 ( 0.000 -9.402 0.000) 9.402 4.011 ( 0.000 1.182 -0.000) 1.182 4.011 ( 0.000 1.182 0.000) 1.182 4.234 ( 0.000 8.121 -0.000) 8.121 4.234 ( 0.000 8.121 0.000) 8.121 4.397 ( -0.000 6.055 -0.000) 6.055 4.397 ( -0.000 6.055 0.000) 6.055 4.846 ( -0.000 4.262 -0.000) 4.262 4.846 ( 0.000 4.262 0.000) 4.262 5.066 ( 0.000 18.899 0.000) 18.899 5.066 ( 0.000 18.899 0.000) 18.899 5.479 ( 0.000 -0.118 -0.000) 0.118 5.479 ( 0.000 -0.118 0.000) 0.118 5.519 ( -0.000 2.621 -0.000) 2.621 5.519 ( 0.000 2.621 0.000) 2.621 5.950 ( 0.000 -1.580 0.000) 1.580 5.950 ( 0.000 -1.580 0.000) 1.580 6.132 ( 0.000 -3.893 0.000) 3.893 6.132 ( 0.000 -3.893 0.000) 3.893 6.864 ( 0.000 -11.116 -0.000) 11.116 6.864 ( 0.000 -11.116 0.000) 11.116 6.894 ( -0.000 -5.377 -0.000) 5.377 6.894 ( -0.000 -5.377 0.000) 5.377 ======================= Grid point 287 (89/96) ======================= q-point: ( 0.00 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.006 ( 0.000 17.326 -5.263) 18.108 2.006 ( 0.000 17.326 5.263) 18.108 2.544 ( 0.000 10.635 -4.676) 11.618 2.544 ( 0.000 10.635 4.676) 11.618 2.771 ( 0.000 -0.944 -1.370) 1.664 2.771 ( 0.000 -0.944 1.370) 1.664 3.026 ( 0.000 -9.674 -3.559) 10.308 3.026 ( 0.000 -9.674 3.559) 10.308 3.086 ( 0.000 -5.860 -2.028) 6.201 3.086 ( 0.000 -5.860 2.028) 6.201 3.595 ( 0.000 4.893 -2.551) 5.518 3.595 ( 0.000 4.893 2.551) 5.518 3.719 ( 0.000 1.798 -0.189) 1.808 3.719 ( 0.000 1.798 0.189) 1.808 4.095 ( 0.000 -3.225 -12.750) 13.152 4.095 ( 0.000 -3.225 12.750) 13.152 4.269 ( 0.000 3.124 -1.093) 3.309 4.269 ( 0.000 3.124 1.093) 3.309 4.689 ( 0.000 15.857 -8.895) 18.182 4.689 ( 0.000 15.857 8.895) 18.182 4.915 ( 0.000 -6.925 -6.554) 9.535 4.915 ( 0.000 -6.925 6.554) 9.535 5.328 ( 0.000 2.035 -1.653) 2.622 5.328 ( 0.000 2.035 1.653) 2.622 5.405 ( 0.000 -3.641 -4.322) 5.651 5.405 ( 0.000 -3.641 4.322) 5.651 5.738 ( 0.000 9.833 -7.233) 12.207 5.738 ( 0.000 9.833 7.233) 12.207 5.842 ( 0.000 1.980 -3.657) 4.159 5.842 ( 0.000 1.980 3.657) 4.159 6.027 ( 0.000 0.021 -0.725) 0.725 6.027 ( 0.000 0.021 0.725) 0.725 6.211 ( 0.000 -1.396 -5.564) 5.737 6.211 ( 0.000 -1.396 5.564) 5.737 7.003 ( 0.000 -14.135 -11.935) 18.500 7.003 ( 0.000 -14.135 11.935) 18.500 ======================= Grid point 289 (90/96) ======================= q-point: ( 0.17 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.071 ( 5.868 15.976 -7.009) 18.406 2.071 ( 5.868 15.976 7.009) 18.406 2.559 ( 1.299 9.863 -3.589) 10.576 2.559 ( 1.299 9.863 3.589) 10.576 2.755 ( -1.359 0.505 -2.735) 3.095 2.755 ( -1.359 0.505 2.735) 3.095 3.009 ( -1.934 -7.214 -4.715) 8.832 3.009 ( -1.934 -7.214 4.715) 8.832 3.096 ( 1.142 -6.845 -3.731) 7.878 3.096 ( 1.142 -6.845 3.731) 7.878 3.514 ( -6.689 3.623 -3.799) 8.503 3.514 ( -6.689 3.623 3.799) 8.503 3.677 ( -3.278 -1.589 -4.948) 6.144 3.677 ( -3.278 -1.589 4.948) 6.144 4.098 ( 0.310 1.342 -4.258) 4.475 4.098 ( 0.310 1.342 4.258) 4.475 4.270 ( -0.889 -2.165 -10.997) 11.243 4.270 ( -0.889 -2.165 10.997) 11.243 4.684 ( -1.923 10.653 -4.516) 11.729 4.684 ( -1.923 10.653 4.516) 11.729 4.866 ( -0.656 3.517 -1.414) 3.847 4.866 ( -0.656 3.517 1.414) 3.847 5.333 ( -0.355 -0.192 -1.730) 1.776 5.333 ( -0.355 -0.192 1.730) 1.776 5.465 ( 4.405 -1.189 -4.205) 6.205 5.465 ( 4.405 -1.189 4.205) 6.205 5.723 ( -1.351 12.298 -7.859) 14.657 5.723 ( -1.351 12.298 7.859) 14.657 5.873 ( 2.179 1.763 -2.271) 3.607 5.873 ( 2.179 1.763 2.271) 3.607 6.029 ( 0.254 -1.337 -1.216) 1.825 6.029 ( 0.254 -1.337 1.216) 1.825 6.281 ( 6.491 -4.179 -6.691) 10.216 6.281 ( 6.491 -4.179 6.691) 10.216 6.967 ( -3.320 -13.750 -11.651) 18.326 6.967 ( -3.320 -13.750 11.651) 18.326 ======================= Grid point 291 (91/96) ======================= q-point: ( 0.33 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.240 ( 9.131 12.388 -8.790) 17.723 2.240 ( 9.131 12.388 8.790) 17.723 2.584 ( 0.015 6.856 -0.942) 6.920 2.584 ( 0.015 6.856 0.942) 6.920 2.728 ( -0.242 4.924 -7.548) 9.015 2.728 ( -0.242 4.924 7.548) 9.015 2.927 ( -5.843 -1.056 -2.630) 6.494 2.927 ( -5.843 -1.056 2.630) 6.494 3.131 ( 1.945 -7.211 -2.884) 8.006 3.131 ( 1.945 -7.211 2.884) 8.006 3.357 ( -6.619 -1.776 -2.630) 7.340 3.357 ( -6.619 -1.776 2.630) 7.340 3.629 ( -0.396 -3.728 -5.842) 6.941 3.629 ( -0.396 -3.728 5.842) 6.941 4.034 ( -6.172 -4.822 -6.154) 9.960 4.034 ( -6.172 -4.822 6.154) 9.960 4.298 ( 4.292 3.335 -3.799) 6.632 4.298 ( 4.292 3.335 3.799) 6.632 4.585 ( -5.749 3.732 -2.072) 7.161 4.585 ( -5.749 3.732 2.072) 7.161 4.943 ( 5.529 12.563 -6.960) 15.390 4.943 ( 5.529 12.563 6.960) 15.390 5.307 ( -1.790 0.023 -1.505) 2.339 5.307 ( -1.790 0.023 1.505) 2.339 5.552 ( 3.264 2.961 -1.783) 4.754 5.552 ( 3.264 2.961 1.783) 4.754 5.678 ( -2.599 15.695 -7.399) 17.545 5.678 ( -2.599 15.695 7.399) 17.545 5.917 ( 1.721 0.805 -0.908) 2.106 5.917 ( 1.721 0.805 0.908) 2.106 6.035 ( 0.158 -3.608 -0.988) 3.744 6.035 ( 0.158 -3.608 0.988) 3.744 6.467 ( 9.732 -8.761 -8.192) 15.446 6.467 ( 9.733 -8.761 8.192) 15.446 6.864 ( -6.120 -12.526 -10.675) 17.559 6.864 ( -6.120 -12.526 10.675) 17.559 ======================= Grid point 293 (92/96) ======================= q-point: (-0.50 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.386 ( 0.000 8.771 0.000) 8.771 2.386 ( 0.000 8.771 0.000) 8.771 2.548 ( -0.000 6.275 0.000) 6.275 2.548 ( 0.000 6.275 0.000) 6.275 2.781 ( 0.000 8.486 -0.000) 8.486 2.781 ( 0.000 8.486 0.000) 8.486 2.796 ( -0.000 2.358 -0.000) 2.358 2.796 ( 0.000 2.358 0.000) 2.358 3.165 ( -0.000 -6.682 0.000) 6.682 3.165 ( 0.000 -6.682 0.000) 6.682 3.271 ( 0.000 -5.911 0.000) 5.911 3.271 ( 0.000 -5.911 0.000) 5.911 3.641 ( 0.000 -4.093 0.000) 4.093 3.641 ( 0.000 -4.093 0.000) 4.093 3.942 ( 0.000 -7.061 0.000) 7.061 3.942 ( 0.000 -7.061 0.000) 7.061 4.381 ( 0.000 6.304 0.000) 6.304 4.381 ( 0.000 6.304 0.000) 6.304 4.493 ( -0.000 2.554 0.000) 2.554 4.493 ( 0.000 2.554 0.000) 2.554 5.018 ( -0.000 11.356 0.000) 11.356 5.018 ( 0.000 11.356 0.000) 11.356 5.280 ( 0.000 1.912 0.000) 1.912 5.280 ( 0.000 1.912 0.000) 1.912 5.594 ( 0.000 5.291 -0.000) 5.291 5.594 ( -0.000 5.291 0.000) 5.291 5.639 ( -0.000 15.992 0.000) 15.992 5.639 ( 0.000 15.992 0.000) 15.992 5.937 ( 0.000 0.944 0.000) 0.944 5.937 ( 0.000 0.944 0.000) 0.944 6.036 ( 0.000 -4.933 0.000) 4.933 6.036 ( -0.000 -4.933 0.000) 4.933 6.629 ( 0.000 -12.561 -0.000) 12.561 6.629 ( 0.000 -12.561 0.000) 12.561 6.744 ( -0.000 -9.878 -0.000) 9.878 6.744 ( -0.000 -9.878 0.000) 9.878 ======================= Grid point 301 (93/96) ======================= q-point: ( 0.00 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.354 ( 0.000 16.984 -0.699) 16.998 2.354 ( 0.000 16.984 0.699) 16.998 2.645 ( 0.000 -5.144 -0.398) 5.160 2.645 ( 0.000 -5.144 0.398) 5.160 2.748 ( 0.000 -2.205 -1.139) 2.482 2.748 ( 0.000 -2.205 1.139) 2.482 2.867 ( 0.000 -0.640 -0.416) 0.763 2.867 ( 0.000 -0.640 0.416) 0.763 2.979 ( 0.000 -4.686 -0.672) 4.734 2.979 ( 0.000 -4.686 0.672) 4.734 3.693 ( 0.000 3.906 -2.692) 4.744 3.693 ( 0.000 3.906 2.692) 4.744 3.727 ( 0.000 -0.287 -0.757) 0.810 3.727 ( 0.000 -0.287 0.757) 0.810 4.030 ( 0.000 -2.597 -4.994) 5.629 4.030 ( 0.000 -2.597 4.994) 5.629 4.312 ( 0.000 1.264 -1.610) 2.047 4.312 ( 0.000 1.264 1.610) 2.047 4.789 ( 0.000 -4.154 -3.689) 5.556 4.789 ( 0.000 -4.154 3.689) 5.556 4.990 ( 0.000 11.759 -6.355) 13.366 4.990 ( 0.000 11.759 6.355) 13.366 5.290 ( 0.000 -4.851 -1.061) 4.966 5.290 ( 0.000 -4.851 1.061) 4.966 5.376 ( 0.000 0.348 -1.145) 1.197 5.376 ( 0.000 0.348 1.145) 1.197 5.742 ( 0.000 -1.793 -1.305) 2.218 5.742 ( 0.000 -1.793 1.305) 2.218 5.962 ( 0.000 2.041 -1.110) 2.323 5.962 ( 0.000 2.041 1.110) 2.323 6.046 ( 0.000 0.009 -0.806) 0.806 6.046 ( 0.000 0.009 0.806) 0.806 6.331 ( 0.000 15.408 -5.226) 16.270 6.331 ( 0.000 15.408 5.226) 16.270 6.687 ( 0.000 -17.479 -10.225) 20.250 6.687 ( 0.000 -17.479 10.225) 20.250 ======================= Grid point 303 (94/96) ======================= q-point: ( 0.17 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.392 ( 3.391 15.502 -4.075) 16.383 2.392 ( 3.391 15.502 4.075) 16.383 2.661 ( 1.202 -2.847 -1.440) 3.410 2.661 ( 1.202 -2.847 1.440) 3.410 2.745 ( 0.184 -3.485 -0.732) 3.566 2.745 ( 0.184 -3.485 0.732) 3.566 2.887 ( 0.727 0.858 -2.075) 2.360 2.887 ( 0.727 0.858 2.075) 2.360 2.975 ( 0.494 -5.555 -1.507) 5.777 2.975 ( 0.494 -5.555 1.507) 5.777 3.574 ( -9.789 1.300 -3.514) 10.481 3.574 ( -9.789 1.300 3.514) 10.481 3.670 ( -3.664 1.091 -4.237) 5.706 3.670 ( -3.664 1.091 4.237) 5.706 4.076 ( -0.937 -2.137 -1.981) 3.061 4.076 ( -0.937 -2.137 1.981) 3.061 4.243 ( -1.654 -0.462 -4.648) 4.955 4.243 ( -1.654 -0.462 4.648) 4.955 4.735 ( -4.056 -0.726 -2.483) 4.811 4.735 ( -4.056 -0.726 2.483) 4.811 5.080 ( 5.705 12.036 -7.070) 15.080 5.080 ( 5.705 12.036 7.070) 15.080 5.283 ( -0.535 -4.857 -2.462) 5.472 5.283 ( -0.535 -4.857 2.462) 5.472 5.445 ( 6.401 -0.536 -1.633) 6.628 5.445 ( 6.401 -0.536 1.633) 6.628 5.761 ( 1.718 -1.341 -0.413) 2.218 5.761 ( 1.718 -1.341 0.413) 2.218 6.010 ( 2.686 2.631 -1.590) 4.082 6.010 ( 2.686 2.631 1.590) 4.082 6.047 ( 0.952 0.625 -2.024) 2.323 6.047 ( 0.952 0.625 2.024) 2.323 6.318 ( -0.797 12.532 -3.889) 13.146 6.318 ( -0.797 12.532 3.889) 13.146 6.659 ( -2.532 -16.954 -9.928) 19.810 6.659 ( -2.532 -16.954 9.928) 19.810 ======================= Grid point 305 (95/96) ======================= q-point: ( 0.33 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.489 ( 5.169 11.676 -5.636) 13.958 2.489 ( 5.169 11.676 5.636) 13.958 2.672 ( -0.571 1.421 -2.279) 2.746 2.672 ( -0.571 1.421 2.279) 2.746 2.776 ( 2.583 -3.731 -0.808) 4.609 2.776 ( 2.583 -3.731 0.808) 4.609 2.869 ( -1.672 -0.785 -1.556) 2.415 2.869 ( -1.672 -0.785 1.556) 2.415 3.020 ( 3.142 -3.017 -0.833) 4.435 3.020 ( 3.142 -3.017 0.833) 4.435 3.342 ( -10.821 -0.215 -1.966) 11.000 3.342 ( -10.821 -0.215 1.966) 11.000 3.613 ( -0.560 1.297 -3.849) 4.100 3.613 ( -0.560 1.297 3.849) 4.100 3.917 ( -9.649 -5.067 -4.143) 11.660 3.917 ( -9.649 -5.067 4.143) 11.660 4.337 ( 7.016 0.856 -1.907) 7.321 4.337 ( 7.016 0.856 1.907) 7.321 4.630 ( -5.650 1.031 -1.376) 5.906 4.630 ( -5.650 1.031 1.376) 5.906 5.170 ( 2.524 8.393 -4.465) 9.836 5.170 ( 2.524 8.393 4.465) 9.836 5.274 ( -0.376 -2.824 -1.873) 3.410 5.274 ( -0.376 -2.824 1.873) 3.410 5.620 ( 8.445 3.300 -1.516) 9.192 5.620 ( 8.445 3.300 1.516) 9.192 5.806 ( 2.152 -1.045 -1.488) 2.818 5.806 ( 2.152 -1.045 1.488) 2.818 6.014 ( -0.630 1.571 -0.656) 1.815 6.014 ( -0.630 1.571 0.656) 1.815 6.081 ( -0.652 9.128 -4.192) 10.066 6.081 ( -0.652 9.128 4.193) 10.066 6.336 ( 3.239 0.235 -1.771) 3.699 6.336 ( 3.239 0.235 1.771) 3.699 6.585 ( -4.168 -14.974 -8.495) 17.714 6.585 ( -4.168 -14.974 8.495) 17.714 ======================= Grid point 307 (96/96) ======================= q-point: (-0.50 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.570 ( -0.000 8.981 0.000) 8.981 2.570 ( 0.000 8.981 0.000) 8.981 2.648 ( 0.000 2.585 -0.000) 2.585 2.648 ( -0.000 2.585 0.000) 2.585 2.815 ( -0.000 -0.288 -0.000) 0.288 2.815 ( 0.000 -0.288 0.000) 0.288 2.844 ( -0.000 -3.037 -0.000) 3.037 2.844 ( 0.000 -3.037 0.000) 3.037 3.098 ( -0.000 1.713 0.000) 1.713 3.098 ( 0.000 1.713 0.000) 1.713 3.167 ( -0.000 -4.416 0.000) 4.416 3.167 ( 0.000 -4.416 0.000) 4.416 3.638 ( 0.000 3.922 0.000) 3.922 3.638 ( 0.000 3.922 0.000) 3.922 3.775 ( -0.000 -8.832 0.000) 8.832 3.775 ( 0.000 -8.832 0.000) 8.832 4.474 ( 0.000 3.164 0.000) 3.164 4.474 ( 0.000 3.164 0.000) 3.164 4.509 ( -0.000 -0.497 0.000) 0.497 4.509 ( 0.000 -0.497 0.000) 0.497 5.198 ( 0.000 5.831 0.000) 5.831 5.198 ( 0.000 5.831 0.000) 5.831 5.267 ( -0.000 -1.979 -0.000) 1.979 5.267 ( 0.000 -1.979 0.000) 1.979 5.729 ( -0.000 7.449 -0.000) 7.449 5.729 ( 0.000 7.449 0.000) 7.449 5.838 ( -0.000 -1.663 0.000) 1.663 5.838 ( 0.000 -1.663 0.000) 1.663 6.010 ( 0.000 6.344 -0.000) 6.344 6.010 ( 0.000 6.344 0.000) 6.344 6.044 ( 0.000 7.004 -0.000) 7.004 6.044 ( 0.000 7.004 0.000) 7.004 6.406 ( 0.000 -6.733 -0.000) 6.733 6.406 ( 0.000 -6.733 0.000) 6.733 6.514 ( 0.000 -12.521 -0.000) 12.521 6.514 ( -0.000 -12.521 0.000) 12.521 =================== 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 3/14256 10.0 840.363 802.672 1090.208 0.000 0.000 0.000 3/14256 20.0 145.546 156.704 150.435 0.000 0.000 0.000 3/14256 30.0 44.411 51.482 44.658 0.000 0.000 0.000 3/14256 40.0 21.450 25.937 21.251 0.000 0.000 0.000 3/14256 50.0 13.247 16.437 13.053 0.000 0.000 0.000 3/14256 60.0 9.432 11.924 9.299 0.000 0.000 0.000 3/14256 70.0 7.325 9.393 7.245 0.000 0.000 0.000 3/14256 80.0 6.013 7.794 5.972 0.000 0.000 0.000 3/14256 90.0 5.122 6.694 5.108 0.000 0.000 0.000 3/14256 100.0 4.477 5.887 4.481 0.000 0.000 0.000 3/14256 110.0 3.987 5.268 4.003 0.000 0.000 0.000 3/14256 120.0 3.601 4.775 3.624 0.000 0.000 0.000 3/14256 130.0 3.287 4.373 3.316 0.000 0.000 0.000 3/14256 140.0 3.027 4.036 3.060 0.000 0.000 0.000 3/14256 150.0 2.807 3.750 2.842 0.000 0.000 0.000 3/14256 160.0 2.619 3.504 2.655 0.000 0.000 0.000 3/14256 170.0 2.455 3.289 2.491 0.000 0.000 0.000 3/14256 180.0 2.311 3.100 2.348 0.000 0.000 0.000 3/14256 190.0 2.184 2.931 2.220 0.000 0.000 0.000 3/14256 200.0 2.070 2.781 2.106 0.000 0.000 0.000 3/14256 210.0 1.968 2.646 2.004 0.000 0.000 0.000 3/14256 220.0 1.876 2.523 1.911 0.000 0.000 0.000 3/14256 230.0 1.792 2.412 1.826 0.000 0.000 0.000 3/14256 240.0 1.715 2.310 1.749 0.000 0.000 0.000 3/14256 250.0 1.645 2.216 1.678 0.000 0.000 0.000 3/14256 260.0 1.581 2.130 1.613 0.000 0.000 0.000 3/14256 270.0 1.521 2.050 1.553 0.000 0.000 0.000 3/14256 280.0 1.466 1.976 1.497 0.000 0.000 0.000 3/14256 290.0 1.415 1.908 1.445 0.000 0.000 0.000 3/14256 300.0 1.367 1.844 1.396 0.000 0.000 0.000 3/14256 310.0 1.322 1.784 1.351 0.000 0.000 0.000 3/14256 320.0 1.280 1.728 1.309 0.000 0.000 0.000 3/14256 330.0 1.241 1.675 1.269 0.000 0.000 0.000 3/14256 340.0 1.204 1.626 1.231 0.000 0.000 0.000 3/14256 350.0 1.170 1.579 1.196 0.000 0.000 0.000 3/14256 360.0 1.137 1.535 1.163 0.000 0.000 0.000 3/14256 370.0 1.106 1.493 1.131 0.000 0.000 0.000 3/14256 380.0 1.077 1.454 1.101 0.000 0.000 0.000 3/14256 390.0 1.049 1.417 1.073 0.000 0.000 0.000 3/14256 400.0 1.022 1.381 1.046 0.000 0.000 0.000 3/14256 410.0 0.997 1.347 1.021 0.000 0.000 0.000 3/14256 420.0 0.974 1.315 0.996 0.000 0.000 0.000 3/14256 430.0 0.951 1.285 0.973 0.000 0.000 0.000 3/14256 440.0 0.929 1.255 0.951 0.000 0.000 0.000 3/14256 450.0 0.908 1.227 0.930 0.000 0.000 0.000 3/14256 460.0 0.888 1.201 0.910 0.000 0.000 0.000 3/14256 470.0 0.870 1.175 0.890 0.000 0.000 0.000 3/14256 480.0 0.851 1.151 0.872 0.000 0.000 0.000 3/14256 490.0 0.834 1.127 0.854 0.000 0.000 0.000 3/14256 500.0 0.817 1.105 0.837 0.000 0.000 0.000 3/14256 510.0 0.801 1.083 0.820 0.000 0.000 0.000 3/14256 520.0 0.786 1.062 0.805 0.000 0.000 0.000 3/14256 530.0 0.771 1.042 0.789 0.000 0.000 0.000 3/14256 540.0 0.756 1.023 0.775 0.000 0.000 0.000 3/14256 550.0 0.743 1.004 0.761 0.000 0.000 0.000 3/14256 560.0 0.729 0.986 0.747 0.000 0.000 0.000 3/14256 570.0 0.717 0.969 0.734 0.000 0.000 0.000 3/14256 580.0 0.704 0.952 0.721 0.000 0.000 0.000 3/14256 590.0 0.692 0.936 0.709 0.000 0.000 0.000 3/14256 600.0 0.681 0.920 0.697 0.000 0.000 0.000 3/14256 610.0 0.670 0.905 0.686 0.000 0.000 0.000 3/14256 620.0 0.659 0.891 0.675 0.000 0.000 0.000 3/14256 630.0 0.648 0.877 0.664 0.000 0.000 0.000 3/14256 640.0 0.638 0.863 0.654 0.000 0.000 0.000 3/14256 650.0 0.628 0.850 0.644 0.000 0.000 0.000 3/14256 660.0 0.619 0.837 0.634 0.000 0.000 0.000 3/14256 670.0 0.609 0.824 0.624 0.000 0.000 0.000 3/14256 680.0 0.600 0.812 0.615 0.000 0.000 0.000 3/14256 690.0 0.592 0.800 0.606 0.000 0.000 0.000 3/14256 700.0 0.583 0.789 0.598 0.000 0.000 0.000 3/14256 710.0 0.575 0.778 0.589 0.000 0.000 0.000 3/14256 720.0 0.567 0.767 0.581 0.000 0.000 0.000 3/14256 730.0 0.559 0.757 0.573 0.000 0.000 0.000 3/14256 740.0 0.552 0.746 0.565 0.000 0.000 0.000 3/14256 750.0 0.544 0.736 0.558 0.000 0.000 0.000 3/14256 760.0 0.537 0.727 0.551 0.000 0.000 0.000 3/14256 770.0 0.530 0.717 0.543 0.000 0.000 0.000 3/14256 780.0 0.523 0.708 0.536 0.000 0.000 0.000 3/14256 790.0 0.517 0.699 0.530 0.000 0.000 0.000 3/14256 800.0 0.510 0.690 0.523 0.000 0.000 0.000 3/14256 810.0 0.504 0.682 0.517 0.000 0.000 0.000 3/14256 820.0 0.498 0.674 0.510 0.000 0.000 0.000 3/14256 830.0 0.492 0.665 0.504 0.000 0.000 0.000 3/14256 840.0 0.486 0.658 0.498 0.000 0.000 0.000 3/14256 850.0 0.480 0.650 0.492 0.000 0.000 0.000 3/14256 860.0 0.475 0.642 0.487 0.000 0.000 0.000 3/14256 870.0 0.469 0.635 0.481 0.000 0.000 0.000 3/14256 880.0 0.464 0.628 0.476 0.000 0.000 0.000 3/14256 890.0 0.459 0.621 0.470 0.000 0.000 0.000 3/14256 900.0 0.454 0.614 0.465 0.000 0.000 0.000 3/14256 910.0 0.449 0.607 0.460 0.000 0.000 0.000 3/14256 920.0 0.444 0.600 0.455 0.000 0.000 0.000 3/14256 930.0 0.439 0.594 0.450 0.000 0.000 0.000 3/14256 940.0 0.434 0.588 0.445 0.000 0.000 0.000 3/14256 950.0 0.430 0.581 0.441 0.000 0.000 0.000 3/14256 960.0 0.425 0.575 0.436 0.000 0.000 0.000 3/14256 970.0 0.421 0.569 0.431 0.000 0.000 0.000 3/14256 980.0 0.417 0.564 0.427 0.000 0.000 0.000 3/14256 990.0 0.412 0.558 0.423 0.000 0.000 0.000 3/14256 1000.0 0.408 0.552 0.419 0.000 0.000 0.000 3/14256 Thermal conductivity related properties were written into "kappa-m6116.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:10:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|