----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 03:04:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.095931590000003 0.000000000000000 0.000000000000000 b 0.000000000000000 4.173737709999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.227139440000000 Atomic positions (fractional): *1 Al 0.93927098712055 0.75000000000000 0.79805860796508 26.982 2 Al 0.06072901287945 0.25000000000000 0.20194139203492 26.982 3 Al 0.56072901287945 0.25000000000000 0.29805860796508 26.982 4 Al 0.43927098712055 0.75000000000000 0.70194139203492 26.982 *5 Ca 0.85152144876299 0.25000000000000 0.00082785659722 40.078 6 Ca 0.35152144876299 0.25000000000000 0.49917214340278 40.078 7 Ca 0.14847855123701 0.75000000000000 0.99917214340278 40.078 *8 Ca 0.22776112153991 0.75000000000000 0.28679635054407 40.078 *9 Ca 0.43450810001459 0.75000000000000 0.10763736854741 40.078 10 Ca 0.56549189998541 0.25000000000000 0.89236263145259 40.078 11 Ca 0.93450810001459 0.75000000000000 0.39236263145259 40.078 12 Ca 0.06549189998541 0.25000000000000 0.60763736854741 40.078 13 Ca 0.27223887846009 0.25000000000000 0.78679635054407 40.078 14 Ca 0.72776112153991 0.75000000000000 0.21320364945593 40.078 15 Ca 0.77223887846009 0.25000000000000 0.71320364945593 40.078 16 Ca 0.64847855123701 0.75000000000000 0.50082785659722 40.078 *17 As 0.45868634522438 0.75000000000000 0.35191853472468 74.922 18 As 0.54131365477562 0.25000000000000 0.64808146527531 74.922 19 As 0.95868634522438 0.75000000000000 0.14808146527531 74.922 20 As 0.04131365477562 0.25000000000000 0.85191853472469 74.922 *21 As 0.39518506591876 0.75000000000000 0.88646781140810 74.922 22 As 0.60481493408124 0.25000000000000 0.11353218859190 74.922 23 As 0.89518506591876 0.75000000000000 0.61353218859190 74.922 24 As 0.10481493408124 0.25000000000000 0.38646781140810 74.922 *25 As 0.25125393284121 0.75000000000000 0.62367721475534 74.922 26 As 0.74874606715879 0.25000000000000 0.37632278524466 74.922 27 As 0.75125393284121 0.75000000000000 0.87632278524466 74.922 28 As 0.24874606715879 0.25000000000000 0.12367721475534 74.922 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.095931590000003 0.000000000000000 0.000000000000000 b 0.000000000000000 4.173737709999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.227139440000000 Atomic positions (fractional): *1 Al 0.93927098712055 0.75000000000000 0.79805860796508 26.982 > 1 2 Al 0.06072901287945 0.25000000000000 0.20194139203492 26.982 > 2 3 Al 0.56072901287945 0.25000000000000 0.29805860796508 26.982 > 3 4 Al 0.43927098712055 0.75000000000000 0.70194139203492 26.982 > 4 *5 Ca 0.85152144876299 0.25000000000000 0.00082785659722 40.078 > 5 6 Ca 0.35152144876299 0.25000000000000 0.49917214340278 40.078 > 6 7 Ca 0.14847855123701 0.75000000000000 0.99917214340278 40.078 > 7 *8 Ca 0.22776112153991 0.75000000000000 0.28679635054407 40.078 > 8 *9 Ca 0.43450810001459 0.75000000000000 0.10763736854741 40.078 > 9 10 Ca 0.56549189998541 0.25000000000000 0.89236263145259 40.078 > 10 11 Ca 0.93450810001459 0.75000000000000 0.39236263145259 40.078 > 11 12 Ca 0.06549189998541 0.25000000000000 0.60763736854741 40.078 > 12 13 Ca 0.27223887846009 0.25000000000000 0.78679635054407 40.078 > 13 14 Ca 0.72776112153991 0.75000000000000 0.21320364945593 40.078 > 14 15 Ca 0.77223887846009 0.25000000000000 0.71320364945593 40.078 > 15 16 Ca 0.64847855123701 0.75000000000000 0.50082785659722 40.078 > 16 *17 As 0.45868634522438 0.75000000000000 0.35191853472468 74.922 > 17 18 As 0.54131365477562 0.25000000000000 0.64808146527531 74.922 > 18 19 As 0.95868634522438 0.75000000000000 0.14808146527531 74.922 > 19 20 As 0.04131365477562 0.25000000000000 0.85191853472469 74.922 > 20 *21 As 0.39518506591876 0.75000000000000 0.88646781140810 74.922 > 21 22 As 0.60481493408124 0.25000000000000 0.11353218859190 74.922 > 22 23 As 0.89518506591876 0.75000000000000 0.61353218859190 74.922 > 23 24 As 0.10481493408124 0.25000000000000 0.38646781140810 74.922 > 24 *25 As 0.25125393284121 0.75000000000000 0.62367721475534 74.922 > 25 26 As 0.74874606715879 0.25000000000000 0.37632278524466 74.922 > 26 27 As 0.75125393284121 0.75000000000000 0.87632278524466 74.922 > 27 28 As 0.24874606715879 0.25000000000000 0.12367721475534 74.922 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.095931590000003 0.000000000000000 0.000000000000000 b 0.000000000000000 12.521213129999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.227139440000000 Atomic positions (fractional): *1 Al 0.93927098712055 0.25000000000000 0.79805860796508 26.982 > 1 2 Al 0.93927098712055 0.58333333333333 0.79805860796508 26.982 > 1 3 Al 0.93927098712055 0.91666666666667 0.79805860796508 26.982 > 1 4 Al 0.06072901287945 0.08333333333333 0.20194139203492 26.982 > 2 5 Al 0.06072901287945 0.41666666666667 0.20194139203492 26.982 > 2 6 Al 0.06072901287945 0.75000000000000 0.20194139203492 26.982 > 2 7 Al 0.56072901287945 0.08333333333333 0.29805860796508 26.982 > 3 8 Al 0.56072901287945 0.41666666666667 0.29805860796508 26.982 > 3 9 Al 0.56072901287945 0.75000000000000 0.29805860796508 26.982 > 3 10 Al 0.43927098712055 0.25000000000000 0.70194139203492 26.982 > 4 11 Al 0.43927098712055 0.58333333333333 0.70194139203492 26.982 > 4 12 Al 0.43927098712055 0.91666666666667 0.70194139203492 26.982 > 4 *13 Ca 0.85152144876299 0.08333333333333 0.00082785659722 40.078 > 5 14 Ca 0.85152144876299 0.41666666666667 0.00082785659722 40.078 > 5 15 Ca 0.85152144876299 0.75000000000000 0.00082785659722 40.078 > 5 16 Ca 0.35152144876299 0.08333333333333 0.49917214340278 40.078 > 6 17 Ca 0.35152144876299 0.41666666666667 0.49917214340278 40.078 > 6 18 Ca 0.35152144876299 0.75000000000000 0.49917214340278 40.078 > 6 19 Ca 0.14847855123701 0.25000000000000 0.99917214340278 40.078 > 7 20 Ca 0.14847855123701 0.58333333333333 0.99917214340278 40.078 > 7 21 Ca 0.14847855123701 0.91666666666667 0.99917214340278 40.078 > 7 *22 Ca 0.22776112153991 0.25000000000000 0.28679635054407 40.078 > 8 23 Ca 0.22776112153991 0.58333333333333 0.28679635054407 40.078 > 8 24 Ca 0.22776112153991 0.91666666666667 0.28679635054407 40.078 > 8 *25 Ca 0.43450810001459 0.25000000000000 0.10763736854741 40.078 > 9 26 Ca 0.43450810001459 0.58333333333333 0.10763736854741 40.078 > 9 27 Ca 0.43450810001459 0.91666666666667 0.10763736854741 40.078 > 9 28 Ca 0.56549189998541 0.08333333333333 0.89236263145259 40.078 > 10 29 Ca 0.56549189998541 0.41666666666667 0.89236263145259 40.078 > 10 30 Ca 0.56549189998541 0.75000000000000 0.89236263145259 40.078 > 10 31 Ca 0.93450810001459 0.25000000000000 0.39236263145259 40.078 > 11 32 Ca 0.93450810001459 0.58333333333333 0.39236263145259 40.078 > 11 33 Ca 0.93450810001459 0.91666666666667 0.39236263145259 40.078 > 11 34 Ca 0.06549189998541 0.08333333333333 0.60763736854741 40.078 > 12 35 Ca 0.06549189998541 0.41666666666667 0.60763736854741 40.078 > 12 36 Ca 0.06549189998541 0.75000000000000 0.60763736854741 40.078 > 12 37 Ca 0.27223887846009 0.08333333333333 0.78679635054407 40.078 > 13 38 Ca 0.27223887846009 0.41666666666667 0.78679635054407 40.078 > 13 39 Ca 0.27223887846009 0.75000000000000 0.78679635054407 40.078 > 13 40 Ca 0.72776112153991 0.25000000000000 0.21320364945593 40.078 > 14 41 Ca 0.72776112153991 0.58333333333333 0.21320364945593 40.078 > 14 42 Ca 0.72776112153991 0.91666666666667 0.21320364945593 40.078 > 14 43 Ca 0.77223887846009 0.08333333333333 0.71320364945593 40.078 > 15 44 Ca 0.77223887846009 0.41666666666667 0.71320364945593 40.078 > 15 45 Ca 0.77223887846009 0.75000000000000 0.71320364945593 40.078 > 15 46 Ca 0.64847855123701 0.25000000000000 0.50082785659722 40.078 > 16 47 Ca 0.64847855123701 0.58333333333333 0.50082785659722 40.078 > 16 48 Ca 0.64847855123701 0.91666666666667 0.50082785659722 40.078 > 16 *49 As 0.45868634522438 0.25000000000000 0.35191853472468 74.922 > 17 50 As 0.45868634522438 0.58333333333333 0.35191853472468 74.922 > 17 51 As 0.45868634522438 0.91666666666667 0.35191853472468 74.922 > 17 52 As 0.54131365477562 0.08333333333333 0.64808146527531 74.922 > 18 53 As 0.54131365477562 0.41666666666667 0.64808146527531 74.922 > 18 54 As 0.54131365477562 0.75000000000000 0.64808146527531 74.922 > 18 55 As 0.95868634522438 0.25000000000000 0.14808146527531 74.922 > 19 56 As 0.95868634522438 0.58333333333333 0.14808146527531 74.922 > 19 57 As 0.95868634522438 0.91666666666667 0.14808146527531 74.922 > 19 58 As 0.04131365477562 0.08333333333333 0.85191853472469 74.922 > 20 59 As 0.04131365477562 0.41666666666667 0.85191853472469 74.922 > 20 60 As 0.04131365477562 0.75000000000000 0.85191853472469 74.922 > 20 *61 As 0.39518506591876 0.25000000000000 0.88646781140810 74.922 > 21 62 As 0.39518506591876 0.58333333333333 0.88646781140810 74.922 > 21 63 As 0.39518506591876 0.91666666666667 0.88646781140810 74.922 > 21 64 As 0.60481493408124 0.08333333333333 0.11353218859190 74.922 > 22 65 As 0.60481493408124 0.41666666666667 0.11353218859190 74.922 > 22 66 As 0.60481493408124 0.75000000000000 0.11353218859190 74.922 > 22 67 As 0.89518506591876 0.25000000000000 0.61353218859190 74.922 > 23 68 As 0.89518506591876 0.58333333333333 0.61353218859190 74.922 > 23 69 As 0.89518506591876 0.91666666666667 0.61353218859190 74.922 > 23 70 As 0.10481493408124 0.08333333333333 0.38646781140810 74.922 > 24 71 As 0.10481493408124 0.41666666666667 0.38646781140810 74.922 > 24 72 As 0.10481493408124 0.75000000000000 0.38646781140810 74.922 > 24 *73 As 0.25125393284121 0.25000000000000 0.62367721475534 74.922 > 25 74 As 0.25125393284121 0.58333333333333 0.62367721475534 74.922 > 25 75 As 0.25125393284121 0.91666666666667 0.62367721475534 74.922 > 25 76 As 0.74874606715879 0.08333333333333 0.37632278524466 74.922 > 26 77 As 0.74874606715879 0.41666666666667 0.37632278524466 74.922 > 26 78 As 0.74874606715879 0.75000000000000 0.37632278524466 74.922 > 26 79 As 0.75125393284121 0.25000000000000 0.87632278524466 74.922 > 27 80 As 0.75125393284121 0.58333333333333 0.87632278524466 74.922 > 27 81 As 0.75125393284121 0.91666666666667 0.87632278524466 74.922 > 27 82 As 0.24874606715879 0.08333333333333 0.12367721475534 74.922 > 28 83 As 0.24874606715879 0.41666666666667 0.12367721475534 74.922 > 28 84 As 0.24874606715879 0.75000000000000 0.12367721475534 74.922 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.0427934 0.0000000 0.0000000 0.0000000 12.1444305 0.0000000 0.0000000 0.0000000 10.5639219 -------------------------- Born effective charges -------------------------- 1 Al 1.8187838 0.0000000 0.0165425 0.0000000 2.7568446 0.0000000 -0.3431874 0.0000000 1.8332100 2 Al 1.8187838 0.0000000 0.0165425 0.0000000 2.7568446 0.0000000 -0.3431874 0.0000000 1.8332100 3 Al 1.8187838 0.0000000 -0.0165425 0.0000000 2.7568446 0.0000000 0.3431874 0.0000000 1.8332100 4 Al 1.8187838 0.0000000 -0.0165425 0.0000000 2.7568446 0.0000000 0.3431874 0.0000000 1.8332100 5 Ca 2.0295168 0.0000000 0.2769495 0.0000000 2.5271197 0.0000000 -0.0914931 0.0000000 2.6940415 6 Ca 2.0295168 0.0000000 -0.2769495 0.0000000 2.5271197 0.0000000 0.0914931 0.0000000 2.6940415 7 Ca 2.0295168 0.0000000 0.2769495 0.0000000 2.5271197 0.0000000 -0.0914931 0.0000000 2.6940415 8 Ca 2.0713339 0.0000000 0.2650213 0.0000000 2.4335377 0.0000000 0.0571091 0.0000000 1.7576025 9 Ca 2.7633710 0.0000000 0.2541621 0.0000000 2.3684737 0.0000000 0.5673222 0.0000000 2.4425623 10 Ca 2.7633710 0.0000000 0.2541621 0.0000000 2.3684737 0.0000000 0.5673222 0.0000000 2.4425623 11 Ca 2.7633710 0.0000000 -0.2541621 0.0000000 2.3684737 0.0000000 -0.5673222 0.0000000 2.4425623 12 Ca 2.7633710 0.0000000 -0.2541621 0.0000000 2.3684737 0.0000000 -0.5673222 0.0000000 2.4425623 13 Ca 2.0713339 0.0000000 -0.2650213 0.0000000 2.4335377 0.0000000 -0.0571091 0.0000000 1.7576025 14 Ca 2.0713339 0.0000000 -0.2650213 0.0000000 2.4335377 0.0000000 -0.0571091 0.0000000 1.7576025 15 Ca 2.0713339 0.0000000 0.2650213 0.0000000 2.4335377 0.0000000 0.0571091 0.0000000 1.7576025 16 Ca 2.0295168 0.0000000 -0.2769495 0.0000000 2.5271197 0.0000000 0.0914931 0.0000000 2.6940415 17 As -2.7092072 0.0000000 0.2161443 0.0000000 -4.4286570 0.0000000 0.1578274 0.0000000 -2.5144825 18 As -2.7092072 0.0000000 0.2161443 0.0000000 -4.4286570 0.0000000 0.1578274 0.0000000 -2.5144825 19 As -2.7092072 0.0000000 -0.2161443 0.0000000 -4.4286570 0.0000000 -0.1578274 0.0000000 -2.5144825 20 As -2.7092072 0.0000000 -0.2161443 0.0000000 -4.4286570 0.0000000 -0.1578274 0.0000000 -2.5144825 21 As -2.8643578 0.0000000 0.1239212 0.0000000 -2.3121407 0.0000000 -0.2776848 0.0000000 -3.6339932 22 As -2.8643578 0.0000000 0.1239212 0.0000000 -2.3121407 0.0000000 -0.2776848 0.0000000 -3.6339932 23 As -2.8643578 0.0000000 -0.1239212 0.0000000 -2.3121407 0.0000000 0.2776848 0.0000000 -3.6339932 24 As -2.8643578 0.0000000 -0.1239212 0.0000000 -2.3121407 0.0000000 0.2776848 0.0000000 -3.6339932 25 As -3.1094405 0.0000000 -0.0710835 0.0000000 -3.3451779 0.0000000 -0.3263613 0.0000000 -2.5789406 26 As -3.1094405 0.0000000 -0.0710835 0.0000000 -3.3451779 0.0000000 -0.3263613 0.0000000 -2.5789406 27 As -3.1094405 0.0000000 0.0710835 0.0000000 -3.3451779 0.0000000 0.3263613 0.0000000 -2.5789406 28 As -3.1094405 0.0000000 0.0710835 0.0000000 -3.3451779 0.0000000 0.3263613 0.0000000 -2.5789406 ---------------------------------------------------------------------------- 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: 252/252 Permutation basis: 10794/10794 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1456 Number of blocks in projector: 1456 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: 392 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 196 Use standard eigh solver. Tree of FC basis block matrices: - (1456, 1421), data: False |-- (196, 196), data: True |-- (196, 196), data: True |-- (224, 217), data: True |-- (224, 217), data: True |-- (224, 217), data: True |-- (392, 378), data: True ----- Solver_atoms: 1 -- 84 / 84 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 480 - Time: 1.408 Solver_block: 200 / 480 - Time: 1.405 Solver_block: 300 / 480 - Time: 1.403 Solver_block: 400 / 480 - Time: 1.404 Solver_block: 480 / 480 - Time: 1.158 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.811 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 252/252 Permutation basis: 10794/10794 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1456 Number of blocks in projector: 1456 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: 392 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 196 Use standard eigh solver. Tree of FC basis block matrices: - (1456, 1421), data: False |-- (196, 196), data: True |-- (196, 196), data: True |-- (224, 217), data: True |-- (224, 217), data: True |-- (224, 217), data: True |-- (392, 378), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) 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 03:04:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:04:57]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.095931590000003 0.000000000000000 0.000000000000000 b 0.000000000000000 4.173737709999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.227139440000000 Atomic positions (fractional): 1 Al 0.93927098712055 0.75000000000000 0.79805860796508 26.982 2 Al 0.06072901287945 0.25000000000000 0.20194139203492 26.982 3 Al 0.56072901287945 0.25000000000000 0.29805860796508 26.982 4 Al 0.43927098712055 0.75000000000000 0.70194139203492 26.982 5 Ca 0.85152144876299 0.25000000000000 0.00082785659722 40.078 6 Ca 0.35152144876299 0.25000000000000 0.49917214340278 40.078 7 Ca 0.14847855123701 0.75000000000000 0.99917214340278 40.078 8 Ca 0.22776112153991 0.75000000000000 0.28679635054407 40.078 9 Ca 0.43450810001459 0.75000000000000 0.10763736854741 40.078 10 Ca 0.56549189998541 0.25000000000000 0.89236263145259 40.078 11 Ca 0.93450810001459 0.75000000000000 0.39236263145259 40.078 12 Ca 0.06549189998541 0.25000000000000 0.60763736854741 40.078 13 Ca 0.27223887846009 0.25000000000000 0.78679635054407 40.078 14 Ca 0.72776112153991 0.75000000000000 0.21320364945593 40.078 15 Ca 0.77223887846009 0.25000000000000 0.71320364945593 40.078 16 Ca 0.64847855123701 0.75000000000000 0.50082785659722 40.078 17 As 0.45868634522438 0.75000000000000 0.35191853472468 74.922 18 As 0.54131365477562 0.25000000000000 0.64808146527531 74.922 19 As 0.95868634522438 0.75000000000000 0.14808146527531 74.922 20 As 0.04131365477562 0.25000000000000 0.85191853472469 74.922 21 As 0.39518506591876 0.75000000000000 0.88646781140810 74.922 22 As 0.60481493408124 0.25000000000000 0.11353218859190 74.922 23 As 0.89518506591876 0.75000000000000 0.61353218859190 74.922 24 As 0.10481493408124 0.25000000000000 0.38646781140810 74.922 25 As 0.25125393284121 0.75000000000000 0.62367721475534 74.922 26 As 0.74874606715879 0.25000000000000 0.37632278524466 74.922 27 As 0.75125393284121 0.75000000000000 0.87632278524466 74.922 28 As 0.24874606715879 0.25000000000000 0.12367721475534 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.095931590000003 0.000000000000000 0.000000000000000 b 0.000000000000000 12.521213129999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.227139440000000 Atomic positions (fractional): 1 Al 0.93927098712055 0.25000000000000 0.79805860796508 26.982 > 1 2 Al 0.93927098712055 0.58333333333333 0.79805860796508 26.982 > 1 3 Al 0.93927098712055 0.91666666666667 0.79805860796508 26.982 > 1 4 Al 0.06072901287945 0.08333333333333 0.20194139203492 26.982 > 4 5 Al 0.06072901287945 0.41666666666667 0.20194139203492 26.982 > 4 6 Al 0.06072901287945 0.75000000000000 0.20194139203492 26.982 > 4 7 Al 0.56072901287945 0.08333333333333 0.29805860796508 26.982 > 7 8 Al 0.56072901287945 0.41666666666667 0.29805860796508 26.982 > 7 9 Al 0.56072901287945 0.75000000000000 0.29805860796508 26.982 > 7 10 Al 0.43927098712055 0.25000000000000 0.70194139203492 26.982 > 10 11 Al 0.43927098712055 0.58333333333333 0.70194139203492 26.982 > 10 12 Al 0.43927098712055 0.91666666666667 0.70194139203492 26.982 > 10 13 Ca 0.85152144876299 0.08333333333333 0.00082785659722 40.078 > 13 14 Ca 0.85152144876299 0.41666666666667 0.00082785659722 40.078 > 13 15 Ca 0.85152144876299 0.75000000000000 0.00082785659722 40.078 > 13 16 Ca 0.35152144876299 0.08333333333333 0.49917214340278 40.078 > 16 17 Ca 0.35152144876299 0.41666666666667 0.49917214340278 40.078 > 16 18 Ca 0.35152144876299 0.75000000000000 0.49917214340278 40.078 > 16 19 Ca 0.14847855123701 0.25000000000000 0.99917214340278 40.078 > 19 20 Ca 0.14847855123701 0.58333333333333 0.99917214340278 40.078 > 19 21 Ca 0.14847855123701 0.91666666666667 0.99917214340278 40.078 > 19 22 Ca 0.22776112153991 0.25000000000000 0.28679635054407 40.078 > 22 23 Ca 0.22776112153991 0.58333333333333 0.28679635054407 40.078 > 22 24 Ca 0.22776112153991 0.91666666666667 0.28679635054407 40.078 > 22 25 Ca 0.43450810001459 0.25000000000000 0.10763736854741 40.078 > 25 26 Ca 0.43450810001459 0.58333333333333 0.10763736854741 40.078 > 25 27 Ca 0.43450810001459 0.91666666666667 0.10763736854741 40.078 > 25 28 Ca 0.56549189998541 0.08333333333333 0.89236263145259 40.078 > 28 29 Ca 0.56549189998541 0.41666666666667 0.89236263145259 40.078 > 28 30 Ca 0.56549189998541 0.75000000000000 0.89236263145259 40.078 > 28 31 Ca 0.93450810001459 0.25000000000000 0.39236263145259 40.078 > 31 32 Ca 0.93450810001459 0.58333333333333 0.39236263145259 40.078 > 31 33 Ca 0.93450810001459 0.91666666666667 0.39236263145259 40.078 > 31 34 Ca 0.06549189998541 0.08333333333333 0.60763736854741 40.078 > 34 35 Ca 0.06549189998541 0.41666666666667 0.60763736854741 40.078 > 34 36 Ca 0.06549189998541 0.75000000000000 0.60763736854741 40.078 > 34 37 Ca 0.27223887846009 0.08333333333333 0.78679635054407 40.078 > 37 38 Ca 0.27223887846009 0.41666666666667 0.78679635054407 40.078 > 37 39 Ca 0.27223887846009 0.75000000000000 0.78679635054407 40.078 > 37 40 Ca 0.72776112153991 0.25000000000000 0.21320364945593 40.078 > 40 41 Ca 0.72776112153991 0.58333333333333 0.21320364945593 40.078 > 40 42 Ca 0.72776112153991 0.91666666666667 0.21320364945593 40.078 > 40 43 Ca 0.77223887846009 0.08333333333333 0.71320364945593 40.078 > 43 44 Ca 0.77223887846009 0.41666666666667 0.71320364945593 40.078 > 43 45 Ca 0.77223887846009 0.75000000000000 0.71320364945593 40.078 > 43 46 Ca 0.64847855123701 0.25000000000000 0.50082785659722 40.078 > 46 47 Ca 0.64847855123701 0.58333333333333 0.50082785659722 40.078 > 46 48 Ca 0.64847855123701 0.91666666666667 0.50082785659722 40.078 > 46 49 As 0.45868634522438 0.25000000000000 0.35191853472468 74.922 > 49 50 As 0.45868634522438 0.58333333333333 0.35191853472468 74.922 > 49 51 As 0.45868634522438 0.91666666666667 0.35191853472468 74.922 > 49 52 As 0.54131365477562 0.08333333333333 0.64808146527531 74.922 > 52 53 As 0.54131365477562 0.41666666666667 0.64808146527531 74.922 > 52 54 As 0.54131365477562 0.75000000000000 0.64808146527531 74.922 > 52 55 As 0.95868634522438 0.25000000000000 0.14808146527531 74.922 > 55 56 As 0.95868634522438 0.58333333333333 0.14808146527531 74.922 > 55 57 As 0.95868634522438 0.91666666666667 0.14808146527531 74.922 > 55 58 As 0.04131365477562 0.08333333333333 0.85191853472469 74.922 > 58 59 As 0.04131365477562 0.41666666666667 0.85191853472469 74.922 > 58 60 As 0.04131365477562 0.75000000000000 0.85191853472469 74.922 > 58 61 As 0.39518506591876 0.25000000000000 0.88646781140810 74.922 > 61 62 As 0.39518506591876 0.58333333333333 0.88646781140810 74.922 > 61 63 As 0.39518506591876 0.91666666666667 0.88646781140810 74.922 > 61 64 As 0.60481493408124 0.08333333333333 0.11353218859190 74.922 > 64 65 As 0.60481493408124 0.41666666666667 0.11353218859190 74.922 > 64 66 As 0.60481493408124 0.75000000000000 0.11353218859190 74.922 > 64 67 As 0.89518506591876 0.25000000000000 0.61353218859190 74.922 > 67 68 As 0.89518506591876 0.58333333333333 0.61353218859190 74.922 > 67 69 As 0.89518506591876 0.91666666666667 0.61353218859190 74.922 > 67 70 As 0.10481493408124 0.08333333333333 0.38646781140810 74.922 > 70 71 As 0.10481493408124 0.41666666666667 0.38646781140810 74.922 > 70 72 As 0.10481493408124 0.75000000000000 0.38646781140810 74.922 > 70 73 As 0.25125393284121 0.25000000000000 0.62367721475534 74.922 > 73 74 As 0.25125393284121 0.58333333333333 0.62367721475534 74.922 > 73 75 As 0.25125393284121 0.91666666666667 0.62367721475534 74.922 > 73 76 As 0.74874606715879 0.08333333333333 0.37632278524466 74.922 > 76 77 As 0.74874606715879 0.41666666666667 0.37632278524466 74.922 > 76 78 As 0.74874606715879 0.75000000000000 0.37632278524466 74.922 > 76 79 As 0.75125393284121 0.25000000000000 0.87632278524466 74.922 > 79 80 As 0.75125393284121 0.58333333333333 0.87632278524466 74.922 > 79 81 As 0.75125393284121 0.91666666666667 0.87632278524466 74.922 > 79 82 As 0.24874606715879 0.08333333333333 0.12367721475534 74.922 > 82 83 As 0.24874606715879 0.41666666666667 0.12367721475534 74.922 > 82 84 As 0.24874606715879 0.75000000000000 0.12367721475534 74.922 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.0427934 0.0000000 0.0000000 0.0000000 12.1444305 0.0000000 0.0000000 0.0000000 10.5639219 -------------------------- Born effective charges -------------------------- 1 Al 1.8187838 0.0000000 0.0165425 0.0000000 2.7568446 0.0000000 -0.3431874 0.0000000 1.8332100 2 Al 1.8187838 0.0000000 0.0165425 0.0000000 2.7568446 0.0000000 -0.3431874 0.0000000 1.8332100 3 Al 1.8187838 0.0000000 -0.0165425 0.0000000 2.7568446 0.0000000 0.3431874 0.0000000 1.8332100 4 Al 1.8187838 0.0000000 -0.0165425 0.0000000 2.7568446 0.0000000 0.3431874 0.0000000 1.8332100 5 Ca 2.0295168 0.0000000 0.2769495 0.0000000 2.5271197 0.0000000 -0.0914931 0.0000000 2.6940415 6 Ca 2.0295168 0.0000000 -0.2769495 0.0000000 2.5271197 0.0000000 0.0914931 0.0000000 2.6940415 7 Ca 2.0295168 0.0000000 0.2769495 0.0000000 2.5271197 0.0000000 -0.0914931 0.0000000 2.6940415 8 Ca 2.0713339 0.0000000 0.2650213 0.0000000 2.4335377 0.0000000 0.0571091 0.0000000 1.7576025 9 Ca 2.7633710 0.0000000 0.2541621 0.0000000 2.3684737 0.0000000 0.5673222 0.0000000 2.4425623 10 Ca 2.7633710 0.0000000 0.2541621 0.0000000 2.3684737 0.0000000 0.5673222 0.0000000 2.4425623 11 Ca 2.7633710 0.0000000 -0.2541621 0.0000000 2.3684737 0.0000000 -0.5673222 0.0000000 2.4425623 12 Ca 2.7633710 0.0000000 -0.2541621 0.0000000 2.3684737 0.0000000 -0.5673222 0.0000000 2.4425623 13 Ca 2.0713339 0.0000000 -0.2650213 0.0000000 2.4335377 0.0000000 -0.0571091 0.0000000 1.7576025 14 Ca 2.0713339 0.0000000 -0.2650213 0.0000000 2.4335377 0.0000000 -0.0571091 0.0000000 1.7576025 15 Ca 2.0713339 0.0000000 0.2650213 0.0000000 2.4335377 0.0000000 0.0571091 0.0000000 1.7576025 16 Ca 2.0295168 0.0000000 -0.2769495 0.0000000 2.5271197 0.0000000 0.0914931 0.0000000 2.6940415 17 As -2.7092072 0.0000000 0.2161443 0.0000000 -4.4286570 0.0000000 0.1578274 0.0000000 -2.5144825 18 As -2.7092072 0.0000000 0.2161443 0.0000000 -4.4286570 0.0000000 0.1578274 0.0000000 -2.5144825 19 As -2.7092072 0.0000000 -0.2161443 0.0000000 -4.4286570 0.0000000 -0.1578274 0.0000000 -2.5144825 20 As -2.7092072 0.0000000 -0.2161443 0.0000000 -4.4286570 0.0000000 -0.1578274 0.0000000 -2.5144825 21 As -2.8643578 0.0000000 0.1239212 0.0000000 -2.3121407 0.0000000 -0.2776848 0.0000000 -3.6339932 22 As -2.8643578 0.0000000 0.1239212 0.0000000 -2.3121407 0.0000000 -0.2776848 0.0000000 -3.6339932 23 As -2.8643578 0.0000000 -0.1239212 0.0000000 -2.3121407 0.0000000 0.2776848 0.0000000 -3.6339932 24 As -2.8643578 0.0000000 -0.1239212 0.0000000 -2.3121407 0.0000000 0.2776848 0.0000000 -3.6339932 25 As -3.1094405 0.0000000 -0.0710835 0.0000000 -3.3451779 0.0000000 -0.3263613 0.0000000 -2.5789406 26 As -3.1094405 0.0000000 -0.0710835 0.0000000 -3.3451779 0.0000000 -0.3263613 0.0000000 -2.5789406 27 As -3.1094405 0.0000000 0.0710835 0.0000000 -3.3451779 0.0000000 0.3263613 0.0000000 -2.5789406 28 As -3.1094405 0.0000000 0.0710835 0.0000000 -3.3451779 0.0000000 0.3263613 0.0000000 -2.5789406 ---------------------------------------------------------------------------- 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[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 22, 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[ 25, 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[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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 (zz) -0.00000000 (zz) 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 03:05:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:05:13]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.095931590000003 0.000000000000000 0.000000000000000 b 0.000000000000000 4.173737709999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.227139440000000 Atomic positions (fractional): 1 Al 0.93927098712055 0.75000000000000 0.79805860796508 26.982 2 Al 0.06072901287945 0.25000000000000 0.20194139203492 26.982 3 Al 0.56072901287945 0.25000000000000 0.29805860796508 26.982 4 Al 0.43927098712055 0.75000000000000 0.70194139203492 26.982 5 Ca 0.85152144876299 0.25000000000000 0.00082785659722 40.078 6 Ca 0.35152144876299 0.25000000000000 0.49917214340278 40.078 7 Ca 0.14847855123701 0.75000000000000 0.99917214340278 40.078 8 Ca 0.22776112153991 0.75000000000000 0.28679635054407 40.078 9 Ca 0.43450810001459 0.75000000000000 0.10763736854741 40.078 10 Ca 0.56549189998541 0.25000000000000 0.89236263145259 40.078 11 Ca 0.93450810001459 0.75000000000000 0.39236263145259 40.078 12 Ca 0.06549189998541 0.25000000000000 0.60763736854741 40.078 13 Ca 0.27223887846009 0.25000000000000 0.78679635054407 40.078 14 Ca 0.72776112153991 0.75000000000000 0.21320364945593 40.078 15 Ca 0.77223887846009 0.25000000000000 0.71320364945593 40.078 16 Ca 0.64847855123701 0.75000000000000 0.50082785659722 40.078 17 As 0.45868634522438 0.75000000000000 0.35191853472468 74.922 18 As 0.54131365477562 0.25000000000000 0.64808146527531 74.922 19 As 0.95868634522438 0.75000000000000 0.14808146527531 74.922 20 As 0.04131365477562 0.25000000000000 0.85191853472469 74.922 21 As 0.39518506591876 0.75000000000000 0.88646781140810 74.922 22 As 0.60481493408124 0.25000000000000 0.11353218859190 74.922 23 As 0.89518506591876 0.75000000000000 0.61353218859190 74.922 24 As 0.10481493408124 0.25000000000000 0.38646781140810 74.922 25 As 0.25125393284121 0.75000000000000 0.62367721475534 74.922 26 As 0.74874606715879 0.25000000000000 0.37632278524466 74.922 27 As 0.75125393284121 0.75000000000000 0.87632278524466 74.922 28 As 0.24874606715879 0.25000000000000 0.12367721475534 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.095931590000003 0.000000000000000 0.000000000000000 b 0.000000000000000 12.521213129999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.227139440000000 Atomic positions (fractional): 1 Al 0.93927098712055 0.25000000000000 0.79805860796508 26.982 > 1 2 Al 0.93927098712055 0.58333333333333 0.79805860796508 26.982 > 1 3 Al 0.93927098712055 0.91666666666667 0.79805860796508 26.982 > 1 4 Al 0.06072901287945 0.08333333333333 0.20194139203492 26.982 > 4 5 Al 0.06072901287945 0.41666666666667 0.20194139203492 26.982 > 4 6 Al 0.06072901287945 0.75000000000000 0.20194139203492 26.982 > 4 7 Al 0.56072901287945 0.08333333333333 0.29805860796508 26.982 > 7 8 Al 0.56072901287945 0.41666666666667 0.29805860796508 26.982 > 7 9 Al 0.56072901287945 0.75000000000000 0.29805860796508 26.982 > 7 10 Al 0.43927098712055 0.25000000000000 0.70194139203492 26.982 > 10 11 Al 0.43927098712055 0.58333333333333 0.70194139203492 26.982 > 10 12 Al 0.43927098712055 0.91666666666667 0.70194139203492 26.982 > 10 13 Ca 0.85152144876299 0.08333333333333 0.00082785659722 40.078 > 13 14 Ca 0.85152144876299 0.41666666666667 0.00082785659722 40.078 > 13 15 Ca 0.85152144876299 0.75000000000000 0.00082785659722 40.078 > 13 16 Ca 0.35152144876299 0.08333333333333 0.49917214340278 40.078 > 16 17 Ca 0.35152144876299 0.41666666666667 0.49917214340278 40.078 > 16 18 Ca 0.35152144876299 0.75000000000000 0.49917214340278 40.078 > 16 19 Ca 0.14847855123701 0.25000000000000 0.99917214340278 40.078 > 19 20 Ca 0.14847855123701 0.58333333333333 0.99917214340278 40.078 > 19 21 Ca 0.14847855123701 0.91666666666667 0.99917214340278 40.078 > 19 22 Ca 0.22776112153991 0.25000000000000 0.28679635054407 40.078 > 22 23 Ca 0.22776112153991 0.58333333333333 0.28679635054407 40.078 > 22 24 Ca 0.22776112153991 0.91666666666667 0.28679635054407 40.078 > 22 25 Ca 0.43450810001459 0.25000000000000 0.10763736854741 40.078 > 25 26 Ca 0.43450810001459 0.58333333333333 0.10763736854741 40.078 > 25 27 Ca 0.43450810001459 0.91666666666667 0.10763736854741 40.078 > 25 28 Ca 0.56549189998541 0.08333333333333 0.89236263145259 40.078 > 28 29 Ca 0.56549189998541 0.41666666666667 0.89236263145259 40.078 > 28 30 Ca 0.56549189998541 0.75000000000000 0.89236263145259 40.078 > 28 31 Ca 0.93450810001459 0.25000000000000 0.39236263145259 40.078 > 31 32 Ca 0.93450810001459 0.58333333333333 0.39236263145259 40.078 > 31 33 Ca 0.93450810001459 0.91666666666667 0.39236263145259 40.078 > 31 34 Ca 0.06549189998541 0.08333333333333 0.60763736854741 40.078 > 34 35 Ca 0.06549189998541 0.41666666666667 0.60763736854741 40.078 > 34 36 Ca 0.06549189998541 0.75000000000000 0.60763736854741 40.078 > 34 37 Ca 0.27223887846009 0.08333333333333 0.78679635054407 40.078 > 37 38 Ca 0.27223887846009 0.41666666666667 0.78679635054407 40.078 > 37 39 Ca 0.27223887846009 0.75000000000000 0.78679635054407 40.078 > 37 40 Ca 0.72776112153991 0.25000000000000 0.21320364945593 40.078 > 40 41 Ca 0.72776112153991 0.58333333333333 0.21320364945593 40.078 > 40 42 Ca 0.72776112153991 0.91666666666667 0.21320364945593 40.078 > 40 43 Ca 0.77223887846009 0.08333333333333 0.71320364945593 40.078 > 43 44 Ca 0.77223887846009 0.41666666666667 0.71320364945593 40.078 > 43 45 Ca 0.77223887846009 0.75000000000000 0.71320364945593 40.078 > 43 46 Ca 0.64847855123701 0.25000000000000 0.50082785659722 40.078 > 46 47 Ca 0.64847855123701 0.58333333333333 0.50082785659722 40.078 > 46 48 Ca 0.64847855123701 0.91666666666667 0.50082785659722 40.078 > 46 49 As 0.45868634522438 0.25000000000000 0.35191853472468 74.922 > 49 50 As 0.45868634522438 0.58333333333333 0.35191853472468 74.922 > 49 51 As 0.45868634522438 0.91666666666667 0.35191853472468 74.922 > 49 52 As 0.54131365477562 0.08333333333333 0.64808146527531 74.922 > 52 53 As 0.54131365477562 0.41666666666667 0.64808146527531 74.922 > 52 54 As 0.54131365477562 0.75000000000000 0.64808146527531 74.922 > 52 55 As 0.95868634522438 0.25000000000000 0.14808146527531 74.922 > 55 56 As 0.95868634522438 0.58333333333333 0.14808146527531 74.922 > 55 57 As 0.95868634522438 0.91666666666667 0.14808146527531 74.922 > 55 58 As 0.04131365477562 0.08333333333333 0.85191853472469 74.922 > 58 59 As 0.04131365477562 0.41666666666667 0.85191853472469 74.922 > 58 60 As 0.04131365477562 0.75000000000000 0.85191853472469 74.922 > 58 61 As 0.39518506591876 0.25000000000000 0.88646781140810 74.922 > 61 62 As 0.39518506591876 0.58333333333333 0.88646781140810 74.922 > 61 63 As 0.39518506591876 0.91666666666667 0.88646781140810 74.922 > 61 64 As 0.60481493408124 0.08333333333333 0.11353218859190 74.922 > 64 65 As 0.60481493408124 0.41666666666667 0.11353218859190 74.922 > 64 66 As 0.60481493408124 0.75000000000000 0.11353218859190 74.922 > 64 67 As 0.89518506591876 0.25000000000000 0.61353218859190 74.922 > 67 68 As 0.89518506591876 0.58333333333333 0.61353218859190 74.922 > 67 69 As 0.89518506591876 0.91666666666667 0.61353218859190 74.922 > 67 70 As 0.10481493408124 0.08333333333333 0.38646781140810 74.922 > 70 71 As 0.10481493408124 0.41666666666667 0.38646781140810 74.922 > 70 72 As 0.10481493408124 0.75000000000000 0.38646781140810 74.922 > 70 73 As 0.25125393284121 0.25000000000000 0.62367721475534 74.922 > 73 74 As 0.25125393284121 0.58333333333333 0.62367721475534 74.922 > 73 75 As 0.25125393284121 0.91666666666667 0.62367721475534 74.922 > 73 76 As 0.74874606715879 0.08333333333333 0.37632278524466 74.922 > 76 77 As 0.74874606715879 0.41666666666667 0.37632278524466 74.922 > 76 78 As 0.74874606715879 0.75000000000000 0.37632278524466 74.922 > 76 79 As 0.75125393284121 0.25000000000000 0.87632278524466 74.922 > 79 80 As 0.75125393284121 0.58333333333333 0.87632278524466 74.922 > 79 81 As 0.75125393284121 0.91666666666667 0.87632278524466 74.922 > 79 82 As 0.24874606715879 0.08333333333333 0.12367721475534 74.922 > 82 83 As 0.24874606715879 0.41666666666667 0.12367721475534 74.922 > 82 84 As 0.24874606715879 0.75000000000000 0.12367721475534 74.922 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.0427934 0.0000000 0.0000000 0.0000000 12.1444305 0.0000000 0.0000000 0.0000000 10.5639219 -------------------------- Born effective charges -------------------------- 1 Al 1.8187838 0.0000000 0.0165425 0.0000000 2.7568446 0.0000000 -0.3431874 0.0000000 1.8332100 2 Al 1.8187838 0.0000000 0.0165425 0.0000000 2.7568446 0.0000000 -0.3431874 0.0000000 1.8332100 3 Al 1.8187838 0.0000000 -0.0165425 0.0000000 2.7568446 0.0000000 0.3431874 0.0000000 1.8332100 4 Al 1.8187838 0.0000000 -0.0165425 0.0000000 2.7568446 0.0000000 0.3431874 0.0000000 1.8332100 5 Ca 2.0295168 0.0000000 0.2769495 0.0000000 2.5271197 0.0000000 -0.0914931 0.0000000 2.6940415 6 Ca 2.0295168 0.0000000 -0.2769495 0.0000000 2.5271197 0.0000000 0.0914931 0.0000000 2.6940415 7 Ca 2.0295168 0.0000000 0.2769495 0.0000000 2.5271197 0.0000000 -0.0914931 0.0000000 2.6940415 8 Ca 2.0713339 0.0000000 0.2650213 0.0000000 2.4335377 0.0000000 0.0571091 0.0000000 1.7576025 9 Ca 2.7633710 0.0000000 0.2541621 0.0000000 2.3684737 0.0000000 0.5673222 0.0000000 2.4425623 10 Ca 2.7633710 0.0000000 0.2541621 0.0000000 2.3684737 0.0000000 0.5673222 0.0000000 2.4425623 11 Ca 2.7633710 0.0000000 -0.2541621 0.0000000 2.3684737 0.0000000 -0.5673222 0.0000000 2.4425623 12 Ca 2.7633710 0.0000000 -0.2541621 0.0000000 2.3684737 0.0000000 -0.5673222 0.0000000 2.4425623 13 Ca 2.0713339 0.0000000 -0.2650213 0.0000000 2.4335377 0.0000000 -0.0571091 0.0000000 1.7576025 14 Ca 2.0713339 0.0000000 -0.2650213 0.0000000 2.4335377 0.0000000 -0.0571091 0.0000000 1.7576025 15 Ca 2.0713339 0.0000000 0.2650213 0.0000000 2.4335377 0.0000000 0.0571091 0.0000000 1.7576025 16 Ca 2.0295168 0.0000000 -0.2769495 0.0000000 2.5271197 0.0000000 0.0914931 0.0000000 2.6940415 17 As -2.7092072 0.0000000 0.2161443 0.0000000 -4.4286570 0.0000000 0.1578274 0.0000000 -2.5144825 18 As -2.7092072 0.0000000 0.2161443 0.0000000 -4.4286570 0.0000000 0.1578274 0.0000000 -2.5144825 19 As -2.7092072 0.0000000 -0.2161443 0.0000000 -4.4286570 0.0000000 -0.1578274 0.0000000 -2.5144825 20 As -2.7092072 0.0000000 -0.2161443 0.0000000 -4.4286570 0.0000000 -0.1578274 0.0000000 -2.5144825 21 As -2.8643578 0.0000000 0.1239212 0.0000000 -2.3121407 0.0000000 -0.2776848 0.0000000 -3.6339932 22 As -2.8643578 0.0000000 0.1239212 0.0000000 -2.3121407 0.0000000 -0.2776848 0.0000000 -3.6339932 23 As -2.8643578 0.0000000 -0.1239212 0.0000000 -2.3121407 0.0000000 0.2776848 0.0000000 -3.6339932 24 As -2.8643578 0.0000000 -0.1239212 0.0000000 -2.3121407 0.0000000 0.2776848 0.0000000 -3.6339932 25 As -3.1094405 0.0000000 -0.0710835 0.0000000 -3.3451779 0.0000000 -0.3263613 0.0000000 -2.5789406 26 As -3.1094405 0.0000000 -0.0710835 0.0000000 -3.3451779 0.0000000 -0.3263613 0.0000000 -2.5789406 27 As -3.1094405 0.0000000 0.0710835 0.0000000 -3.3451779 0.0000000 0.3263613 0.0000000 -2.5789406 28 As -3.1094405 0.0000000 0.0710835 0.0000000 -3.3451779 0.0000000 0.3263613 0.0000000 -2.5789406 ---------------------------------------------------------------------------- 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 (xx) 0.00000000 (xx) --------------------------- 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 ... [ 4 12 4 ] 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: 0.48, Number of G-points: 281, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/63) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.596 ( 0.000 0.000 0.000) 0.000 1.755 ( 0.000 0.000 0.000) 0.000 1.882 ( 0.000 0.000 0.000) 0.000 1.907 ( 0.000 0.000 0.000) 0.000 2.023 ( 0.000 0.000 0.000) 0.000 2.165 ( 0.000 0.000 0.000) 0.000 2.229 ( 0.000 0.000 0.000) 0.000 2.267 ( 0.000 0.000 0.000) 0.000 2.390 ( 0.000 0.000 0.000) 0.000 2.564 ( 0.000 0.000 0.000) 0.000 2.682 ( 0.000 0.000 0.000) 0.000 2.747 ( 0.000 0.000 0.000) 0.000 2.836 ( 0.000 0.000 0.000) 0.000 2.914 ( 0.000 0.000 0.000) 0.000 3.118 ( 0.000 0.000 0.000) 0.000 3.153 ( 0.000 0.000 0.000) 0.000 3.249 ( 0.000 0.000 0.000) 0.000 3.250 ( 0.000 0.000 0.000) 0.000 3.391 ( 0.000 0.000 0.000) 0.000 3.402 ( 0.000 0.000 0.000) 0.000 3.488 ( 0.000 0.000 0.000) 0.000 3.641 ( 0.000 0.000 0.000) 0.000 3.704 ( 0.000 0.000 0.000) 0.000 3.733 ( 0.000 0.000 0.000) 0.000 3.738 ( 0.000 0.000 0.000) 0.000 3.814 ( 0.000 0.000 0.000) 0.000 3.899 ( 0.000 0.000 0.000) 0.000 4.054 ( 0.000 0.000 0.000) 0.000 4.149 ( 0.000 0.000 0.000) 0.000 4.235 ( 0.000 0.000 0.000) 0.000 4.380 ( 0.000 0.000 0.000) 0.000 4.383 ( 0.000 0.000 0.000) 0.000 4.469 ( 0.000 0.000 0.000) 0.000 4.485 ( 0.000 0.000 0.000) 0.000 4.551 ( 0.000 0.000 0.000) 0.000 4.561 ( 0.000 0.000 0.000) 0.000 4.579 ( 0.000 0.000 0.000) 0.000 4.730 ( 0.000 0.000 0.000) 0.000 4.737 ( 0.000 0.000 0.000) 0.000 4.834 ( 0.000 0.000 0.000) 0.000 4.848 ( 0.000 0.000 0.000) 0.000 5.095 ( 0.000 0.000 0.000) 0.000 5.175 ( 0.000 0.000 0.000) 0.000 5.195 ( 0.000 0.000 0.000) 0.000 5.248 ( 0.000 0.000 0.000) 0.000 5.293 ( 0.000 0.000 0.000) 0.000 5.352 ( 0.000 0.000 0.000) 0.000 5.471 ( 0.000 0.000 0.000) 0.000 5.491 ( 0.000 0.000 0.000) 0.000 5.493 ( 0.000 0.000 0.000) 0.000 5.561 ( 0.000 0.000 0.000) 0.000 5.673 ( 0.000 0.000 0.000) 0.000 5.703 ( 0.000 0.000 0.000) 0.000 5.744 ( 0.000 0.000 0.000) 0.000 5.774 ( 0.000 0.000 0.000) 0.000 5.800 ( 0.000 0.000 0.000) 0.000 6.093 ( 0.000 0.000 0.000) 0.000 6.134 ( 0.000 0.000 0.000) 0.000 6.179 ( 0.000 0.000 0.000) 0.000 6.255 ( 0.000 0.000 0.000) 0.000 6.269 ( 0.000 0.000 0.000) 0.000 6.341 ( 0.000 0.000 0.000) 0.000 6.500 ( 0.000 0.000 0.000) 0.000 6.661 ( 0.000 0.000 0.000) 0.000 6.733 ( 0.000 0.000 0.000) 0.000 6.736 ( 0.000 0.000 0.000) 0.000 6.888 ( 0.000 0.000 0.000) 0.000 7.016 ( 0.000 0.000 0.000) 0.000 7.399 ( 0.000 0.000 0.000) 0.000 8.559 ( 0.000 0.000 0.000) 0.000 8.664 ( 0.000 0.000 0.000) 0.000 8.696 ( 0.000 0.000 0.000) 0.000 8.714 ( 0.000 0.000 0.000) 0.000 8.717 ( 0.000 0.000 0.000) 0.000 8.722 ( 0.000 0.000 0.000) 0.000 9.080 ( 0.000 0.000 0.000) 0.000 9.323 ( 0.000 0.000 0.000) 0.000 10.046 ( 0.000 0.000 0.000) 0.000 10.250 ( 0.000 0.000 0.000) 0.000 10.310 ( 0.000 0.000 0.000) 0.000 10.374 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/63) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( 28.007 0.000 0.000) 28.007 0.598 ( 28.371 0.000 0.000) 28.371 0.930 ( 42.101 0.000 0.000) 42.101 1.618 ( -3.415 0.000 0.000) 3.415 1.638 ( -19.876 0.000 0.000) 19.876 1.804 ( 4.545 0.000 0.000) 4.545 1.844 ( -12.657 0.000 0.000) 12.657 2.004 ( -12.222 0.000 0.000) 12.222 2.034 ( -3.005 0.000 0.000) 3.005 2.047 ( 10.398 0.000 0.000) 10.398 2.384 ( 1.602 0.000 0.000) 1.602 2.626 ( 4.426 0.000 0.000) 4.426 2.630 ( 6.100 0.000 0.000) 6.100 2.646 ( -24.060 0.000 0.000) 24.060 2.773 ( 11.594 0.000 0.000) 11.594 2.782 ( 0.772 0.000 0.000) 0.772 2.955 ( -4.246 0.000 0.000) 4.246 2.995 ( -9.861 0.000 0.000) 9.861 3.025 ( 9.116 0.000 0.000) 9.116 3.315 ( 4.395 0.000 0.000) 4.395 3.339 ( 0.729 0.000 0.000) 0.729 3.374 ( -0.362 0.000 0.000) 0.362 3.398 ( 0.562 0.000 0.000) 0.562 3.464 ( -2.278 0.000 0.000) 2.278 3.544 ( -3.348 0.000 0.000) 3.348 3.678 ( -5.377 0.000 0.000) 5.377 3.706 ( 0.038 0.000 0.000) 0.038 3.714 ( -1.259 0.000 0.000) 1.259 3.730 ( -5.333 0.000 0.000) 5.333 3.918 ( -10.345 0.000 0.000) 10.345 4.046 ( 8.163 0.000 0.000) 8.163 4.147 ( -0.337 0.000 0.000) 0.337 4.318 ( 3.997 0.000 0.000) 3.997 4.355 ( -2.745 0.000 0.000) 2.745 4.414 ( -2.953 0.000 0.000) 2.953 4.479 ( -1.387 0.000 0.000) 1.387 4.485 ( 1.491 0.000 0.000) 1.491 4.516 ( -1.406 0.000 0.000) 1.406 4.544 ( -1.223 0.000 0.000) 1.223 4.565 ( -1.364 0.000 0.000) 1.364 4.841 ( 0.416 0.000 0.000) 0.416 4.846 ( -0.091 0.000 0.000) 0.091 4.868 ( 10.057 0.000 0.000) 10.057 4.923 ( 8.413 0.000 0.000) 8.413 5.147 ( 5.696 0.000 0.000) 5.696 5.150 ( 0.684 0.000 0.000) 0.684 5.279 ( 5.020 0.000 0.000) 5.020 5.287 ( -0.742 0.000 0.000) 0.742 5.305 ( -4.117 0.000 0.000) 4.117 5.379 ( 3.957 0.000 0.000) 3.957 5.463 ( -2.834 0.000 0.000) 2.834 5.467 ( -0.799 0.000 0.000) 0.799 5.484 ( 1.984 0.000 0.000) 1.984 5.589 ( 1.468 0.000 0.000) 1.468 5.647 ( -7.809 0.000 0.000) 7.809 5.649 ( -3.654 0.000 0.000) 3.654 5.716 ( -2.245 0.000 0.000) 2.245 5.834 ( -3.469 0.000 0.000) 3.469 5.865 ( 4.699 0.000 0.000) 4.699 6.026 ( -7.657 0.000 0.000) 7.657 6.151 ( 1.641 0.000 0.000) 1.641 6.211 ( 2.684 0.000 0.000) 2.684 6.238 ( -1.564 0.000 0.000) 1.564 6.322 ( -1.754 0.000 0.000) 1.754 6.598 ( 2.175 0.000 0.000) 2.175 6.684 ( -3.854 0.000 0.000) 3.854 6.698 ( 8.835 0.000 0.000) 8.835 6.763 ( 3.918 0.000 0.000) 3.918 6.905 ( -0.450 0.000 0.000) 0.450 6.964 ( -3.570 0.000 0.000) 3.570 7.199 ( 3.165 0.000 0.000) 3.165 7.372 ( -2.792 0.000 0.000) 2.792 8.587 ( 2.479 0.000 0.000) 2.479 8.671 ( 0.643 0.000 0.000) 0.643 8.697 ( -1.641 0.000 0.000) 1.641 8.700 ( 0.423 0.000 0.000) 0.423 8.707 ( -0.772 0.000 0.000) 0.772 8.720 ( -0.272 0.000 0.000) 0.272 9.224 ( 0.879 0.000 0.000) 0.879 9.298 ( -2.120 0.000 0.000) 2.120 10.228 ( -0.476 0.000 0.000) 0.476 10.236 ( -0.896 0.000 0.000) 0.896 10.334 ( 1.740 0.000 0.000) 1.740 10.376 ( -0.031 0.000 0.000) 0.031 ======================= Grid point 2 (3/63) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( -24.130 0.000 0.000) 24.130 1.142 ( 24.130 0.000 0.000) 24.130 1.160 ( -25.634 0.000 0.000) 25.634 1.160 ( 25.634 0.000 0.000) 25.634 1.727 ( -18.378 0.000 0.000) 18.378 1.727 ( 18.378 0.000 0.000) 18.378 1.924 ( -6.408 0.000 0.000) 6.408 1.924 ( 6.408 0.000 0.000) 6.408 2.013 ( -27.290 0.000 0.000) 27.290 2.013 ( 27.290 0.000 0.000) 27.290 2.305 ( -10.567 0.000 0.000) 10.567 2.305 ( 10.567 0.000 0.000) 10.567 2.697 ( -5.212 0.000 0.000) 5.212 2.697 ( 5.212 0.000 0.000) 5.212 2.793 ( -9.230 0.000 0.000) 9.230 2.793 ( 9.230 0.000 0.000) 9.230 2.943 ( -2.150 0.000 0.000) 2.150 2.943 ( 2.150 0.000 0.000) 2.150 3.221 ( -8.675 0.000 0.000) 8.675 3.221 ( 8.675 0.000 0.000) 8.675 3.402 ( -3.745 0.000 0.000) 3.745 3.402 ( 3.745 0.000 0.000) 3.745 3.404 ( -0.373 0.000 0.000) 0.373 3.404 ( 0.373 0.000 0.000) 0.373 3.579 ( -2.982 0.000 0.000) 2.982 3.579 ( 2.982 0.000 0.000) 2.982 3.703 ( -0.138 0.000 0.000) 0.138 3.703 ( 0.138 0.000 0.000) 0.138 3.705 ( -7.116 0.000 0.000) 7.116 3.705 ( 7.116 0.000 0.000) 7.116 4.152 ( -1.099 0.000 0.000) 1.099 4.152 ( 1.099 0.000 0.000) 1.099 4.316 ( -0.861 0.000 0.000) 0.861 4.316 ( 0.861 0.000 0.000) 0.861 4.431 ( -2.974 0.000 0.000) 2.974 4.431 ( 2.974 0.000 0.000) 2.974 4.516 ( -1.154 0.000 0.000) 1.154 4.516 ( 1.154 0.000 0.000) 1.154 4.526 ( -2.204 0.000 0.000) 2.204 4.526 ( 2.204 0.000 0.000) 2.204 4.845 ( -0.040 0.000 0.000) 0.040 4.845 ( 0.040 0.000 0.000) 0.040 5.021 ( -1.887 0.000 0.000) 1.887 5.021 ( 1.887 0.000 0.000) 1.887 5.209 ( -4.444 0.000 0.000) 4.444 5.209 ( 4.444 0.000 0.000) 4.444 5.276 ( -1.973 0.000 0.000) 1.973 5.276 ( 1.973 0.000 0.000) 1.973 5.382 ( -4.744 0.000 0.000) 4.744 5.382 ( 4.744 0.000 0.000) 4.744 5.388 ( -4.660 0.000 0.000) 4.660 5.388 ( 4.660 0.000 0.000) 4.660 5.540 ( -0.363 0.000 0.000) 0.363 5.540 ( 0.363 0.000 0.000) 0.363 5.645 ( -6.352 0.000 0.000) 6.352 5.645 ( 6.352 0.000 0.000) 6.352 5.694 ( -6.095 0.000 0.000) 6.095 5.694 ( 6.095 0.000 0.000) 6.095 5.949 ( -3.172 0.000 0.000) 3.172 5.949 ( 3.172 0.000 0.000) 3.172 6.195 ( -2.372 0.000 0.000) 2.372 6.195 ( 2.372 0.000 0.000) 2.372 6.272 ( -2.911 0.000 0.000) 2.911 6.272 ( 2.911 0.000 0.000) 2.911 6.615 ( -2.084 0.000 0.000) 2.084 6.615 ( 2.084 0.000 0.000) 2.084 6.823 ( -5.200 0.000 0.000) 5.200 6.823 ( 5.200 0.000 0.000) 5.200 6.902 ( -4.900 0.000 0.000) 4.900 6.902 ( 4.900 0.000 0.000) 4.900 7.287 ( -4.915 0.000 0.000) 4.915 7.287 ( 4.915 0.000 0.000) 4.915 8.648 ( -2.998 0.000 0.000) 2.998 8.648 ( 2.998 0.000 0.000) 2.998 8.689 ( -0.948 0.000 0.000) 0.948 8.689 ( 0.948 0.000 0.000) 0.948 8.711 ( -0.544 0.000 0.000) 0.544 8.711 ( 0.544 0.000 0.000) 0.544 9.253 ( -1.914 0.000 0.000) 1.914 9.253 ( 1.914 0.000 0.000) 1.914 10.224 ( -0.195 0.000 0.000) 0.195 10.224 ( 0.195 0.000 0.000) 0.195 10.365 ( -1.075 0.000 0.000) 1.075 10.365 ( 1.075 0.000 0.000) 1.075 ======================= Grid point 5 (4/63) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( 0.000 29.754 0.000) 29.754 0.612 ( 0.000 30.735 0.000) 30.735 1.024 ( 0.000 50.340 0.000) 50.340 1.665 ( 0.000 6.832 0.000) 6.832 1.837 ( 0.000 6.457 0.000) 6.457 1.953 ( 0.000 7.103 0.000) 7.103 2.023 ( 0.000 10.082 0.000) 10.082 2.110 ( 0.000 6.478 0.000) 6.478 2.116 ( 0.000 -10.110 0.000) 10.110 2.223 ( 0.000 6.608 0.000) 6.608 2.300 ( 0.000 8.148 0.000) 8.148 2.382 ( 0.000 0.248 0.000) 0.248 2.495 ( 0.000 -2.453 0.000) 2.453 2.681 ( 0.000 0.168 0.000) 0.168 2.698 ( 0.000 -7.800 0.000) 7.800 2.985 ( 0.000 3.619 0.000) 3.619 3.005 ( 0.000 16.504 0.000) 16.504 3.201 ( 0.000 -5.251 0.000) 5.251 3.222 ( 0.000 8.889 0.000) 8.889 3.290 ( 0.000 8.352 0.000) 8.352 3.326 ( 0.000 5.881 0.000) 5.881 3.476 ( 0.000 7.368 0.000) 7.368 3.510 ( 0.000 -2.804 0.000) 2.804 3.515 ( 0.000 3.238 0.000) 3.238 3.519 ( 0.000 11.009 0.000) 11.009 3.718 ( 0.000 -1.210 0.000) 1.210 3.782 ( 0.000 -0.306 0.000) 0.306 3.850 ( 0.000 -4.351 0.000) 4.351 3.878 ( 0.000 7.060 0.000) 7.060 3.950 ( 0.000 12.867 0.000) 12.867 4.053 ( 0.000 -0.246 0.000) 0.246 4.154 ( 0.000 0.844 0.000) 0.844 4.238 ( 0.000 0.144 0.000) 0.144 4.357 ( 0.000 -2.170 0.000) 2.170 4.365 ( 0.000 -1.535 0.000) 1.535 4.443 ( 0.000 -1.191 0.000) 1.191 4.467 ( 0.000 -5.180 0.000) 5.180 4.530 ( 0.000 -1.882 0.000) 1.882 4.605 ( 0.000 9.384 0.000) 9.384 4.633 ( 0.000 2.137 0.000) 2.137 4.636 ( 0.000 -5.458 0.000) 5.458 4.683 ( 0.000 -4.713 0.000) 4.713 4.906 ( 0.000 3.835 0.000) 3.835 4.908 ( 0.000 3.315 0.000) 3.315 5.088 ( 0.000 1.396 0.000) 1.396 5.202 ( 0.000 1.488 0.000) 1.488 5.276 ( 0.000 -0.600 0.000) 0.600 5.303 ( 0.000 4.660 0.000) 4.660 5.339 ( 0.000 1.022 0.000) 1.022 5.413 ( 0.000 3.831 0.000) 3.831 5.449 ( 0.000 -2.319 0.000) 2.319 5.459 ( 0.000 -2.303 0.000) 2.303 5.480 ( 0.000 0.725 0.000) 0.725 5.612 ( 0.000 1.891 0.000) 1.891 5.650 ( 0.000 -1.784 0.000) 1.784 5.685 ( 0.000 -1.999 0.000) 1.999 5.756 ( 0.000 -1.459 0.000) 1.459 5.815 ( 0.000 1.922 0.000) 1.922 5.822 ( 0.000 7.496 0.000) 7.496 6.029 ( 0.000 -7.157 0.000) 7.157 6.170 ( 0.000 3.205 0.000) 3.205 6.187 ( 0.000 -6.591 0.000) 6.591 6.245 ( 0.000 -2.304 0.000) 2.304 6.259 ( 0.000 6.922 0.000) 6.922 6.557 ( 0.000 -2.557 0.000) 2.557 6.686 ( 0.000 -4.692 0.000) 4.692 6.698 ( 0.000 -2.582 0.000) 2.582 6.758 ( 0.000 10.323 0.000) 10.323 6.784 ( 0.000 -9.492 0.000) 9.492 6.971 ( 0.000 -3.691 0.000) 3.691 7.175 ( 0.000 2.742 0.000) 2.742 7.259 ( 0.000 -12.750 0.000) 12.750 8.534 ( 0.000 -2.421 0.000) 2.421 8.686 ( 0.000 -2.002 0.000) 2.002 8.805 ( 0.000 9.769 0.000) 9.769 8.835 ( 0.000 9.835 0.000) 9.835 8.877 ( 0.000 13.681 0.000) 13.681 9.026 ( 0.000 -4.998 0.000) 4.998 9.263 ( 0.000 -5.659 0.000) 5.659 9.369 ( 0.000 2.539 0.000) 2.539 9.967 ( 0.000 -7.582 0.000) 7.582 10.189 ( 0.000 -5.842 0.000) 5.842 10.228 ( 0.000 -7.906 0.000) 7.906 10.307 ( 0.000 -6.512 0.000) 6.512 ======================= Grid point 6 (5/63) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 16.839 17.709 0.000) 24.437 0.829 ( 17.685 20.902 0.000) 27.380 1.400 ( 26.955 35.399 0.000) 44.493 1.636 ( -2.841 5.152 0.000) 5.883 1.700 ( -20.715 4.965 0.000) 21.302 1.851 ( -1.261 5.054 0.000) 5.209 1.978 ( -4.658 9.334 0.000) 10.432 1.991 ( -7.400 -1.303 0.000) 7.513 2.066 ( 7.701 5.102 0.000) 9.238 2.161 ( -3.152 11.539 0.000) 11.962 2.396 ( -0.198 1.432 0.000) 1.446 2.510 ( 2.866 -2.303 0.000) 3.677 2.619 ( 7.445 0.095 0.000) 7.446 2.655 ( -6.911 -1.606 0.000) 7.095 2.708 ( 4.325 -2.143 0.000) 4.827 2.864 ( -12.604 3.844 0.000) 13.177 3.053 ( 2.423 6.347 0.000) 6.794 3.101 ( 4.171 8.827 0.000) 9.763 3.158 ( -5.331 10.800 0.000) 12.044 3.322 ( 4.770 1.008 0.000) 4.876 3.373 ( -2.811 2.585 0.000) 3.819 3.474 ( -0.178 6.279 0.000) 6.281 3.502 ( 0.031 6.559 0.000) 6.559 3.516 ( -0.063 10.361 0.000) 10.361 3.521 ( 2.261 0.826 0.000) 2.408 3.632 ( -5.760 -1.196 0.000) 5.883 3.715 ( -3.404 -0.778 0.000) 3.491 3.847 ( -2.194 8.846 0.000) 9.114 3.851 ( -4.023 10.442 0.000) 11.191 3.929 ( -9.019 1.483 0.000) 9.141 4.011 ( 7.648 -2.536 0.000) 8.057 4.143 ( -0.503 -0.422 0.000) 0.656 4.310 ( 3.146 -0.501 0.000) 3.186 4.358 ( -1.228 0.209 0.000) 1.246 4.382 ( -0.200 -2.927 0.000) 2.934 4.426 ( -1.242 -2.468 0.000) 2.763 4.434 ( -0.802 -4.850 0.000) 4.916 4.510 ( -2.095 -2.768 0.000) 3.472 4.597 ( -0.150 8.233 0.000) 8.234 4.617 ( -0.626 3.032 0.000) 3.096 4.743 ( 6.180 -6.002 0.000) 8.615 4.773 ( 5.674 -5.406 0.000) 7.837 4.901 ( 0.847 1.206 0.000) 1.474 4.926 ( 1.381 0.544 0.000) 1.485 5.121 ( 3.048 -0.603 0.000) 3.107 5.173 ( -0.543 1.331 0.000) 1.437 5.312 ( -1.241 2.793 0.000) 3.057 5.345 ( 3.054 1.945 0.000) 3.620 5.362 ( 2.983 4.455 0.000) 5.362 5.381 ( -2.530 1.849 0.000) 3.133 5.456 ( 1.262 -1.360 0.000) 1.855 5.469 ( 2.636 0.647 0.000) 2.715 5.489 ( 0.778 0.768 0.000) 1.093 5.593 ( -1.429 -0.261 0.000) 1.453 5.617 ( -4.848 -1.830 0.000) 5.181 5.716 ( -2.489 4.833 0.000) 5.436 5.721 ( -1.516 -0.016 0.000) 1.516 5.754 ( -2.548 -2.557 0.000) 3.610 5.861 ( 2.922 0.534 0.000) 2.970 5.950 ( -3.603 -5.712 0.000) 6.753 6.206 ( 3.206 4.562 0.000) 5.576 6.231 ( 5.728 -1.437 0.000) 5.905 6.294 ( 2.757 7.177 0.000) 7.688 6.366 ( 1.531 2.218 0.000) 2.695 6.598 ( 0.504 -1.181 0.000) 1.284 6.647 ( -2.958 -3.481 0.000) 4.568 6.709 ( 4.463 -6.954 0.000) 8.263 6.808 ( 4.455 5.934 0.000) 7.420 6.817 ( 2.224 -8.452 0.000) 8.739 6.926 ( -3.859 -2.554 0.000) 4.628 7.078 ( -5.212 -1.717 0.000) 5.487 7.214 ( -4.425 -14.121 0.000) 14.798 8.558 ( 2.159 -2.502 0.000) 3.305 8.665 ( -1.922 -2.223 0.000) 2.939 8.812 ( 0.565 10.111 0.000) 10.127 8.830 ( -0.376 10.080 0.000) 10.087 8.882 ( 0.383 13.967 0.000) 13.972 8.954 ( -5.060 8.881 0.000) 10.221 9.215 ( -4.265 2.442 0.000) 4.915 9.238 ( -2.109 -5.668 0.000) 6.048 10.073 ( 4.096 -11.604 0.000) 12.306 10.160 ( -1.785 -7.281 0.000) 7.497 10.261 ( 2.020 -7.018 0.000) 7.303 10.307 ( -0.140 -6.645 0.000) 6.647 ======================= Grid point 7 (6/63) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( -7.409 6.642 0.000) 9.951 1.118 ( 7.409 6.642 0.000) 9.951 1.364 ( -4.939 11.018 0.000) 12.074 1.364 ( 4.939 11.018 0.000) 12.074 1.839 ( -7.963 7.633 0.000) 11.031 1.839 ( 7.963 7.633 0.000) 11.031 2.037 ( -9.599 8.581 0.000) 12.875 2.037 ( 9.599 8.581 0.000) 12.875 2.125 ( -22.869 14.129 0.000) 26.882 2.125 ( 22.869 14.129 0.000) 26.882 2.290 ( -13.660 1.288 0.000) 13.721 2.290 ( 13.660 1.288 0.000) 13.721 2.674 ( -1.011 -0.778 0.000) 1.276 2.674 ( 1.011 -0.778 0.000) 1.276 2.732 ( -1.381 -1.439 0.000) 1.994 2.732 ( 1.381 -1.439 0.000) 1.994 3.125 ( -0.024 11.465 0.000) 11.465 3.125 ( 0.024 11.465 0.000) 11.465 3.233 ( -9.151 0.904 0.000) 9.196 3.233 ( 9.151 0.904 0.000) 9.196 3.422 ( -4.537 2.014 0.000) 4.964 3.422 ( 4.537 2.014 0.000) 4.964 3.517 ( -0.107 9.522 0.000) 9.522 3.517 ( 0.107 9.522 0.000) 9.522 3.567 ( -0.270 0.507 0.000) 0.574 3.567 ( 0.270 0.507 0.000) 0.574 3.720 ( -7.739 2.686 0.000) 8.192 3.720 ( 7.739 2.686 0.000) 8.192 3.824 ( -0.756 9.335 0.000) 9.366 3.824 ( 0.756 9.335 0.000) 9.366 4.127 ( -2.698 -2.460 0.000) 3.651 4.127 ( 2.698 -2.460 0.000) 3.651 4.323 ( -0.658 0.960 0.000) 1.164 4.323 ( 0.658 0.960 0.000) 1.164 4.401 ( -1.427 -1.716 0.000) 2.232 4.401 ( 1.427 -1.716 0.000) 2.232 4.455 ( -2.479 -4.957 0.000) 5.542 4.455 ( 2.479 -4.957 0.000) 5.542 4.603 ( -0.605 5.464 0.000) 5.497 4.603 ( 0.605 5.464 0.000) 5.497 4.820 ( -0.927 -3.493 0.000) 3.614 4.820 ( 0.927 -3.493 0.000) 3.614 4.941 ( -0.936 -3.999 0.000) 4.107 4.941 ( 0.936 -3.999 0.000) 4.107 5.176 ( -0.893 -3.536 0.000) 3.647 5.176 ( 0.893 -3.536 0.000) 3.647 5.303 ( -1.733 4.126 0.000) 4.475 5.303 ( 1.733 4.126 0.000) 4.475 5.399 ( -0.985 3.129 0.000) 3.281 5.399 ( 0.985 3.129 0.000) 3.281 5.479 ( -0.096 3.977 0.000) 3.978 5.479 ( 0.096 3.977 0.000) 3.978 5.531 ( -0.508 -0.863 0.000) 1.002 5.531 ( 0.508 -0.863 0.000) 1.002 5.631 ( -7.118 -1.021 0.000) 7.191 5.631 ( 7.118 -1.021 0.000) 7.191 5.701 ( -0.957 1.784 0.000) 2.025 5.701 ( 0.957 1.784 0.000) 2.025 5.916 ( -1.868 -2.683 0.000) 3.269 5.916 ( 1.868 -2.683 0.000) 3.269 6.274 ( -2.015 5.160 0.000) 5.539 6.274 ( 2.015 5.160 0.000) 5.539 6.345 ( -1.932 5.393 0.000) 5.729 6.345 ( 1.932 5.393 0.000) 5.729 6.594 ( -1.269 -1.914 0.000) 2.296 6.594 ( 1.269 -1.914 0.000) 2.296 6.814 ( -4.243 -0.974 0.000) 4.353 6.814 ( 4.243 -0.974 0.000) 4.353 6.872 ( -0.110 -1.951 0.000) 1.954 6.872 ( 0.110 -1.951 0.000) 1.954 7.090 ( -6.110 -15.545 0.000) 16.702 7.090 ( 6.110 -15.545 0.000) 16.702 8.613 ( -2.882 -2.533 0.000) 3.837 8.613 ( 2.882 -2.533 0.000) 3.837 8.822 ( -0.374 10.319 0.000) 10.326 8.822 ( 0.374 10.319 0.000) 10.326 8.894 ( -1.069 14.285 0.000) 14.325 8.894 ( 1.069 14.285 0.000) 14.325 9.198 ( -1.201 -4.587 0.000) 4.742 9.198 ( 1.201 -4.587 0.000) 4.742 10.124 ( -1.725 -9.069 0.000) 9.232 10.124 ( 1.725 -9.069 0.000) 9.232 10.295 ( -1.143 -6.811 0.000) 6.906 10.295 ( 1.143 -6.811 0.000) 6.906 ======================= Grid point 10 (7/63) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 0.000 30.270 0.000) 30.270 1.224 ( 0.000 30.434 0.000) 30.434 1.848 ( 0.000 14.466 0.000) 14.466 1.970 ( 0.000 -2.344 0.000) 2.344 1.990 ( 0.000 9.372 0.000) 9.372 2.005 ( 0.000 43.998 0.000) 43.998 2.108 ( 0.000 7.446 0.000) 7.446 2.205 ( 0.000 3.061 0.000) 3.061 2.254 ( 0.000 9.787 0.000) 9.787 2.440 ( 0.000 6.015 0.000) 6.015 2.448 ( 0.000 14.503 0.000) 14.503 2.475 ( 0.000 1.106 0.000) 1.106 2.523 ( 0.000 7.060 0.000) 7.060 2.626 ( 0.000 6.337 0.000) 6.337 2.696 ( 0.000 1.396 0.000) 1.396 3.070 ( 0.000 -6.242 0.000) 6.242 3.072 ( 0.000 5.482 0.000) 5.482 3.273 ( 0.000 9.823 0.000) 9.823 3.397 ( 0.000 6.297 0.000) 6.297 3.422 ( 0.000 3.489 0.000) 3.489 3.446 ( 0.000 5.994 0.000) 5.994 3.564 ( 0.000 6.110 0.000) 6.110 3.600 ( 0.000 6.295 0.000) 6.295 3.690 ( 0.000 10.718 0.000) 10.718 3.711 ( 0.000 1.240 0.000) 1.240 3.744 ( 0.000 7.568 0.000) 7.568 3.778 ( 0.000 1.317 0.000) 1.317 3.785 ( 0.000 1.364 0.000) 1.364 4.021 ( 0.000 -1.797 0.000) 1.797 4.068 ( 0.000 9.226 0.000) 9.226 4.196 ( 0.000 10.385 0.000) 10.385 4.218 ( 0.000 6.564 0.000) 6.564 4.223 ( 0.000 -1.909 0.000) 1.909 4.312 ( 0.000 -2.059 0.000) 2.059 4.319 ( 0.000 -2.624 0.000) 2.624 4.395 ( 0.000 -1.115 0.000) 1.115 4.438 ( 0.000 0.763 0.000) 0.763 4.498 ( 0.000 -0.278 0.000) 0.278 4.557 ( 0.000 -2.224 0.000) 2.224 4.584 ( 0.000 -4.075 0.000) 4.075 4.665 ( 0.000 1.314 0.000) 1.314 4.838 ( 0.000 12.976 0.000) 12.976 4.943 ( 0.000 0.981 0.000) 0.981 4.966 ( 0.000 3.195 0.000) 3.195 5.183 ( 0.000 6.726 0.000) 6.726 5.228 ( 0.000 0.134 0.000) 0.134 5.273 ( 0.000 -0.080 0.000) 0.080 5.346 ( 0.000 -1.583 0.000) 1.583 5.374 ( 0.000 -4.243 0.000) 4.243 5.386 ( 0.000 -2.892 0.000) 2.892 5.407 ( 0.000 4.198 0.000) 4.198 5.502 ( 0.000 3.402 0.000) 3.402 5.523 ( 0.000 2.712 0.000) 2.712 5.631 ( 0.000 -3.128 0.000) 3.128 5.637 ( 0.000 1.872 0.000) 1.872 5.638 ( 0.000 1.567 0.000) 1.567 5.733 ( 0.000 -0.516 0.000) 0.516 5.847 ( 0.000 -9.531 0.000) 9.531 5.873 ( 0.000 3.283 0.000) 3.283 5.981 ( 0.000 6.961 0.000) 6.961 6.113 ( 0.000 -1.848 0.000) 1.848 6.188 ( 0.000 -2.756 0.000) 2.756 6.233 ( 0.000 2.105 0.000) 2.105 6.408 ( 0.000 7.057 0.000) 7.057 6.468 ( 0.000 -5.259 0.000) 5.259 6.559 ( 0.000 -12.133 0.000) 12.133 6.568 ( 0.000 -6.659 0.000) 6.659 6.663 ( 0.000 -0.634 0.000) 0.634 6.887 ( 0.000 -4.474 0.000) 4.474 6.945 ( 0.000 7.293 0.000) 7.293 6.955 ( 0.000 -15.913 0.000) 15.913 7.207 ( 0.000 -0.246 0.000) 0.246 8.471 ( 0.000 -3.553 0.000) 3.553 8.638 ( 0.000 -2.475 0.000) 2.475 8.864 ( 0.000 -7.847 0.000) 7.847 9.055 ( 0.000 10.957 0.000) 10.957 9.062 ( 0.000 11.828 0.000) 11.828 9.119 ( 0.000 -8.021 0.000) 8.021 9.181 ( 0.000 14.805 0.000) 14.805 9.436 ( 0.000 3.857 0.000) 3.857 9.767 ( 0.000 -11.571 0.000) 11.571 10.018 ( 0.000 -12.170 0.000) 12.170 10.038 ( 0.000 -8.552 0.000) 8.552 10.129 ( 0.000 -10.772 0.000) 10.772 ======================= Grid point 11 (8/63) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 3.710 26.186 0.000) 26.448 1.319 ( 8.217 26.644 0.000) 27.882 1.805 ( -18.425 5.796 0.000) 19.315 1.809 ( -5.337 12.633 0.000) 13.714 1.982 ( -1.250 1.631 0.000) 2.055 1.993 ( -0.483 8.892 0.000) 8.905 2.023 ( 0.520 13.211 0.000) 13.222 2.244 ( 14.335 29.792 0.000) 33.061 2.327 ( 0.544 16.616 0.000) 16.625 2.398 ( -9.331 3.107 0.000) 9.834 2.422 ( -1.077 7.967 0.000) 8.040 2.551 ( 3.877 4.468 0.000) 5.916 2.659 ( 7.735 3.754 0.000) 8.598 2.696 ( 8.217 6.081 0.000) 10.222 2.717 ( 2.452 3.789 0.000) 4.513 2.976 ( -8.012 8.034 0.000) 11.346 3.132 ( 2.222 3.508 0.000) 4.153 3.287 ( 0.374 6.619 0.000) 6.630 3.323 ( -5.342 4.971 0.000) 7.297 3.373 ( 2.199 4.626 0.000) 5.122 3.432 ( -4.429 3.323 0.000) 5.537 3.585 ( -2.288 5.854 0.000) 6.285 3.591 ( 2.466 5.338 0.000) 5.880 3.639 ( -3.580 3.340 0.000) 4.896 3.712 ( 0.851 9.944 0.000) 9.980 3.716 ( -1.702 1.361 0.000) 2.180 3.758 ( 0.973 11.713 0.000) 11.753 3.908 ( 6.416 -2.917 0.000) 7.048 3.954 ( -6.441 0.921 0.000) 6.506 4.046 ( -2.062 8.243 0.000) 8.498 4.104 ( -4.461 8.994 0.000) 10.039 4.147 ( -2.759 2.569 0.000) 3.769 4.272 ( 2.729 -3.793 0.000) 4.673 4.326 ( 1.100 0.531 0.000) 1.221 4.335 ( -0.339 -1.111 0.000) 1.162 4.404 ( -0.119 0.829 0.000) 0.837 4.414 ( -1.359 -0.695 0.000) 1.527 4.486 ( -1.731 2.262 0.000) 2.848 4.629 ( 4.334 -2.424 0.000) 4.966 4.661 ( 4.862 -4.175 0.000) 6.408 4.686 ( 2.434 1.168 0.000) 2.700 4.786 ( -3.820 9.501 0.000) 10.240 4.932 ( -1.934 2.815 0.000) 3.415 4.938 ( -0.470 1.020 0.000) 1.123 5.129 ( -2.086 0.646 0.000) 2.184 5.184 ( -3.378 -0.495 0.000) 3.414 5.335 ( -1.414 -1.015 0.000) 1.741 5.339 ( 3.134 -1.246 0.000) 3.372 5.402 ( 4.258 -4.111 0.000) 5.919 5.444 ( 2.483 3.053 0.000) 3.935 5.459 ( -0.224 3.715 0.000) 3.721 5.482 ( 4.359 1.277 0.000) 4.542 5.544 ( 0.687 3.714 0.000) 3.777 5.596 ( -1.904 1.374 0.000) 2.348 5.604 ( -2.780 -0.294 0.000) 2.795 5.684 ( 1.838 -0.255 0.000) 1.855 5.758 ( 1.180 0.263 0.000) 1.209 5.799 ( -4.000 3.332 0.000) 5.206 5.842 ( 0.426 -3.791 0.000) 3.815 5.915 ( -4.585 3.598 0.000) 5.828 6.195 ( 5.404 -1.735 0.000) 5.675 6.295 ( 4.980 3.394 0.000) 6.026 6.331 ( 10.825 -6.566 0.000) 12.661 6.425 ( -0.443 3.414 0.000) 3.443 6.504 ( 3.998 -6.089 0.000) 7.284 6.553 ( -0.115 -5.609 0.000) 5.610 6.618 ( -3.842 -0.297 0.000) 3.853 6.645 ( 7.383 -6.434 0.000) 9.793 6.872 ( -1.527 -2.822 0.000) 3.208 6.886 ( -5.887 -16.722 0.000) 17.728 6.921 ( -2.176 5.023 0.000) 5.474 7.098 ( -9.568 0.636 0.000) 9.589 8.495 ( 2.217 -3.441 0.000) 4.093 8.613 ( -2.266 -2.679 0.000) 3.509 8.901 ( 3.407 -7.363 0.000) 8.113 9.052 ( -0.454 9.415 0.000) 9.426 9.058 ( -0.258 11.980 0.000) 11.982 9.089 ( -3.004 -5.655 0.000) 6.403 9.190 ( 1.365 13.632 0.000) 13.700 9.349 ( -6.020 7.422 0.000) 9.556 9.827 ( 4.065 -12.448 0.000) 13.095 9.968 ( -2.933 -11.053 0.000) 11.436 10.079 ( 2.049 -10.313 0.000) 10.514 10.127 ( -0.328 -10.855 0.000) 10.860 ======================= Grid point 12 (9/63) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( -10.248 17.034 0.000) 19.879 1.374 ( 10.248 17.034 0.000) 19.879 1.619 ( -8.260 15.506 0.000) 17.569 1.619 ( 8.260 15.506 0.000) 17.569 1.977 ( -0.366 7.156 0.000) 7.165 1.977 ( 0.366 7.156 0.000) 7.165 2.159 ( -10.991 4.395 0.000) 11.837 2.159 ( 10.991 4.395 0.000) 11.837 2.368 ( -3.228 10.973 0.000) 11.438 2.368 ( 3.228 10.973 0.000) 11.438 2.567 ( -9.370 11.800 0.000) 15.068 2.567 ( 9.370 11.800 0.000) 15.068 2.738 ( -2.912 15.290 0.000) 15.565 2.738 ( 2.912 15.290 0.000) 15.565 2.788 ( -4.593 7.187 0.000) 8.529 2.788 ( 4.593 7.187 0.000) 8.529 3.225 ( -5.501 0.107 0.000) 5.503 3.225 ( 5.501 0.107 0.000) 5.503 3.321 ( -3.985 6.001 0.000) 7.204 3.321 ( 3.985 6.001 0.000) 7.204 3.481 ( -6.275 3.979 0.000) 7.430 3.481 ( 6.275 3.979 0.000) 7.430 3.617 ( -0.514 5.920 0.000) 5.943 3.617 ( 0.514 5.920 0.000) 5.943 3.719 ( -1.265 5.348 0.000) 5.496 3.719 ( 1.265 5.348 0.000) 5.496 3.808 ( -5.179 7.057 0.000) 8.753 3.808 ( 5.179 7.057 0.000) 8.753 4.001 ( -2.340 4.419 0.000) 5.000 4.001 ( 2.340 4.419 0.000) 5.000 4.088 ( -2.736 2.062 0.000) 3.425 4.088 ( 2.736 2.062 0.000) 3.425 4.333 ( -0.605 -0.612 0.000) 0.860 4.333 ( 0.605 -0.612 0.000) 0.860 4.360 ( -2.822 -3.087 0.000) 4.182 4.360 ( 2.822 -3.087 0.000) 4.182 4.420 ( -3.420 4.154 0.000) 5.381 4.420 ( 3.420 4.154 0.000) 5.381 4.691 ( -2.304 0.870 0.000) 2.463 4.691 ( 2.304 0.870 0.000) 2.463 4.740 ( -1.020 -0.694 0.000) 1.234 4.740 ( 1.020 -0.694 0.000) 1.234 4.923 ( -0.743 1.346 0.000) 1.538 4.923 ( 0.743 1.346 0.000) 1.538 5.125 ( -1.644 -1.311 0.000) 2.103 5.125 ( 1.644 -1.311 0.000) 2.103 5.341 ( -1.613 -0.963 0.000) 1.879 5.341 ( 1.613 -0.963 0.000) 1.879 5.459 ( -0.046 1.360 0.000) 1.360 5.459 ( 0.046 1.360 0.000) 1.360 5.504 ( -2.838 -0.936 0.000) 2.988 5.504 ( 2.838 -0.936 0.000) 2.988 5.551 ( -0.935 3.199 0.000) 3.333 5.551 ( 0.935 3.199 0.000) 3.333 5.656 ( -5.576 3.405 0.000) 6.533 5.656 ( 5.576 3.405 0.000) 6.533 5.744 ( -1.210 1.826 0.000) 2.190 5.744 ( 1.210 1.826 0.000) 2.190 5.868 ( -0.646 -1.200 0.000) 1.363 5.868 ( 0.646 -1.200 0.000) 1.363 6.314 ( -4.965 -1.686 0.000) 5.244 6.314 ( 4.965 -1.686 0.000) 5.244 6.435 ( -1.966 3.419 0.000) 3.944 6.435 ( 1.966 3.419 0.000) 3.944 6.551 ( -0.470 -2.896 0.000) 2.934 6.551 ( 0.470 -2.896 0.000) 2.934 6.679 ( -10.413 -14.057 0.000) 17.494 6.679 ( 10.413 -14.057 0.000) 17.494 6.858 ( -7.926 0.999 0.000) 7.989 6.858 ( 7.926 0.999 0.000) 7.989 6.886 ( -4.673 -2.221 0.000) 5.174 6.886 ( 4.673 -2.221 0.000) 5.174 8.554 ( -3.164 -3.109 0.000) 4.436 8.554 ( 3.164 -3.109 0.000) 4.436 8.992 ( -4.812 -6.522 0.000) 8.105 8.992 ( 4.812 -6.522 0.000) 8.105 9.056 ( -0.102 11.785 0.000) 11.785 9.056 ( 0.102 11.785 0.000) 11.785 9.244 ( -3.827 10.657 0.000) 11.324 9.244 ( 3.827 10.657 0.000) 11.324 9.904 ( -3.337 -11.919 0.000) 12.377 9.904 ( 3.337 -11.919 0.000) 12.377 10.112 ( -1.140 -10.806 0.000) 10.866 10.112 ( 1.140 -10.806 0.000) 10.866 ======================= Grid point 15 (10/63) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( 0.000 28.514 0.000) 28.514 1.816 ( 0.000 28.576 0.000) 28.576 2.025 ( 0.000 7.040 0.000) 7.040 2.143 ( 0.000 15.854 0.000) 15.854 2.209 ( 0.000 11.670 0.000) 11.670 2.253 ( 0.000 2.339 0.000) 2.339 2.265 ( 0.000 9.075 0.000) 9.075 2.352 ( 0.000 1.771 0.000) 1.771 2.571 ( 0.000 7.128 0.000) 7.128 2.575 ( 0.000 3.175 0.000) 3.175 2.611 ( 0.000 10.417 0.000) 10.417 2.701 ( 0.000 6.854 0.000) 6.854 2.722 ( 0.000 11.832 0.000) 11.832 2.858 ( 0.000 30.396 0.000) 30.396 2.869 ( 0.000 10.292 0.000) 10.292 2.977 ( 0.000 -3.335 0.000) 3.335 3.204 ( 0.000 7.409 0.000) 7.409 3.431 ( 0.000 -0.871 0.000) 0.871 3.443 ( 0.000 7.895 0.000) 7.895 3.470 ( 0.000 1.383 0.000) 1.383 3.532 ( 0.000 4.462 0.000) 4.462 3.654 ( 0.000 2.789 0.000) 2.789 3.706 ( 0.000 3.164 0.000) 3.164 3.777 ( 0.000 1.181 0.000) 1.181 3.778 ( 0.000 4.351 0.000) 4.351 3.840 ( 0.000 2.842 0.000) 2.842 3.898 ( 0.000 10.668 0.000) 10.668 3.915 ( 0.000 -7.149 0.000) 7.149 3.941 ( 0.000 7.775 0.000) 7.775 4.148 ( 0.000 -1.970 0.000) 1.970 4.228 ( 0.000 -3.147 0.000) 3.147 4.279 ( 0.000 5.933 0.000) 5.933 4.283 ( 0.000 -0.589 0.000) 0.589 4.320 ( 0.000 2.130 0.000) 2.130 4.429 ( 0.000 4.989 0.000) 4.989 4.457 ( 0.000 0.892 0.000) 0.892 4.460 ( 0.000 12.684 0.000) 12.684 4.546 ( 0.000 3.897 0.000) 3.897 4.547 ( 0.000 1.289 0.000) 1.289 4.554 ( 0.000 1.115 0.000) 1.115 4.692 ( 0.000 1.348 0.000) 1.348 4.968 ( 0.000 1.689 0.000) 1.689 5.059 ( 0.000 5.976 0.000) 5.976 5.101 ( 0.000 12.906 0.000) 12.906 5.195 ( 0.000 -3.320 0.000) 3.320 5.214 ( 0.000 -8.597 0.000) 8.597 5.277 ( 0.000 1.294 0.000) 1.294 5.308 ( 0.000 5.185 0.000) 5.185 5.336 ( 0.000 -2.279 0.000) 2.279 5.355 ( 0.000 0.034 0.000) 0.034 5.413 ( 0.000 -3.443 0.000) 3.443 5.553 ( 0.000 0.709 0.000) 0.709 5.564 ( 0.000 -3.570 0.000) 3.570 5.581 ( 0.000 4.810 0.000) 4.810 5.678 ( 0.000 -6.825 0.000) 6.825 5.726 ( 0.000 6.354 0.000) 6.354 5.726 ( 0.000 6.760 0.000) 6.760 5.738 ( 0.000 1.088 0.000) 1.088 5.913 ( 0.000 0.292 0.000) 0.292 6.057 ( 0.000 -0.771 0.000) 0.771 6.111 ( 0.000 1.888 0.000) 1.888 6.174 ( 0.000 1.906 0.000) 1.906 6.206 ( 0.000 -5.388 0.000) 5.388 6.314 ( 0.000 -11.723 0.000) 11.723 6.362 ( 0.000 -5.285 0.000) 5.285 6.440 ( 0.000 -4.933 0.000) 4.933 6.520 ( 0.000 3.480 0.000) 3.480 6.666 ( 0.000 0.444 0.000) 0.444 6.706 ( 0.000 -7.668 0.000) 7.668 6.797 ( 0.000 -4.490 0.000) 4.490 7.036 ( 0.000 1.725 0.000) 1.725 7.151 ( 0.000 -5.475 0.000) 5.475 8.404 ( 0.000 -2.967 0.000) 2.967 8.598 ( 0.000 -1.371 0.000) 1.371 8.691 ( 0.000 -8.602 0.000) 8.602 8.958 ( 0.000 -7.570 0.000) 7.570 9.228 ( 0.000 5.333 0.000) 5.333 9.274 ( 0.000 7.505 0.000) 7.505 9.402 ( 0.000 4.724 0.000) 4.724 9.510 ( 0.000 3.179 0.000) 3.179 9.553 ( 0.000 -7.971 0.000) 7.971 9.806 ( 0.000 -6.266 0.000) 6.266 9.886 ( 0.000 -5.555 0.000) 5.555 9.902 ( 0.000 -11.356 0.000) 11.356 ======================= Grid point 16 (11/63) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.736 ( -2.634 26.403 0.000) 26.534 1.855 ( 2.450 26.178 0.000) 26.292 1.946 ( -11.057 8.505 0.000) 13.950 2.078 ( 1.448 7.777 0.000) 7.911 2.086 ( -4.099 14.342 0.000) 14.917 2.180 ( -2.410 10.867 0.000) 11.131 2.276 ( -0.090 13.564 0.000) 13.564 2.436 ( -4.151 3.178 0.000) 5.228 2.527 ( -0.782 3.156 0.000) 3.251 2.565 ( -1.653 10.796 0.000) 10.922 2.651 ( -0.296 3.949 0.000) 3.961 2.693 ( -4.970 7.001 0.000) 8.586 2.816 ( 16.543 4.844 0.000) 17.238 2.851 ( 5.517 9.095 0.000) 10.637 2.990 ( 10.624 26.143 0.000) 28.219 3.142 ( -3.507 7.741 0.000) 8.498 3.221 ( 9.096 3.932 0.000) 9.910 3.368 ( -2.183 2.772 0.000) 3.529 3.390 ( -6.960 2.667 0.000) 7.453 3.502 ( 3.282 7.269 0.000) 7.975 3.504 ( -2.553 5.206 0.000) 5.798 3.663 ( 1.559 1.629 0.000) 2.255 3.683 ( -2.231 5.008 0.000) 5.482 3.765 ( -0.736 2.285 0.000) 2.400 3.775 ( -1.466 7.796 0.000) 7.933 3.829 ( -1.176 0.366 0.000) 1.231 3.878 ( 2.054 0.998 0.000) 2.284 3.913 ( -4.418 -2.023 0.000) 4.859 3.942 ( 1.019 6.386 0.000) 6.467 4.103 ( -3.424 -1.406 0.000) 3.701 4.206 ( -2.552 2.104 0.000) 3.307 4.231 ( 1.540 0.260 0.000) 1.562 4.266 ( -2.135 5.262 0.000) 5.679 4.365 ( 0.436 1.994 0.000) 2.041 4.402 ( -3.585 0.920 0.000) 3.702 4.421 ( 1.443 6.239 0.000) 6.403 4.462 ( -1.517 6.516 0.000) 6.691 4.553 ( 1.207 2.201 0.000) 2.510 4.593 ( 3.398 -0.537 0.000) 3.440 4.630 ( 3.103 1.627 0.000) 3.504 4.727 ( 3.141 2.708 0.000) 4.147 4.959 ( -8.838 6.621 0.000) 11.043 4.970 ( 0.326 1.856 0.000) 1.884 5.036 ( -4.656 7.780 0.000) 9.067 5.140 ( -1.705 -3.693 0.000) 4.068 5.169 ( -2.063 4.655 0.000) 5.092 5.301 ( 4.588 -4.919 0.000) 6.727 5.305 ( 0.296 -1.803 0.000) 1.827 5.325 ( -0.045 0.789 0.000) 0.790 5.447 ( 2.039 -3.069 0.000) 3.685 5.491 ( 3.684 -0.001 0.000) 3.684 5.522 ( -2.557 1.223 0.000) 2.834 5.556 ( -0.703 -3.252 0.000) 3.327 5.594 ( 0.145 2.069 0.000) 2.074 5.657 ( 0.116 3.888 0.000) 3.890 5.703 ( 1.309 -1.625 0.000) 2.086 5.801 ( 1.548 4.482 0.000) 4.742 5.804 ( 6.459 3.194 0.000) 7.206 5.891 ( -3.529 3.581 0.000) 5.028 5.955 ( -6.453 0.336 0.000) 6.461 6.171 ( 4.757 -2.126 0.000) 5.211 6.183 ( 3.634 -3.755 0.000) 5.226 6.276 ( 6.436 -9.282 0.000) 11.295 6.338 ( -1.975 -5.324 0.000) 5.678 6.423 ( 4.179 -3.225 0.000) 5.279 6.483 ( 4.308 -4.826 0.000) 6.469 6.560 ( -1.414 -2.863 0.000) 3.193 6.625 ( -3.600 0.396 0.000) 3.622 6.673 ( 2.911 -2.582 0.000) 3.891 6.816 ( 1.428 -2.725 0.000) 3.077 6.986 ( -4.571 1.105 0.000) 4.703 7.063 ( -7.883 -4.070 0.000) 8.872 8.432 ( 2.566 -2.707 0.000) 3.729 8.569 ( -2.652 -1.590 0.000) 3.092 8.733 ( 3.800 -8.469 0.000) 9.283 8.923 ( -3.342 -7.782 0.000) 8.470 9.235 ( 0.627 5.710 0.000) 5.744 9.267 ( -0.627 7.281 0.000) 7.308 9.402 ( 0.091 4.800 0.000) 4.801 9.456 ( -2.780 2.182 0.000) 3.533 9.621 ( 4.156 -5.743 0.000) 7.090 9.776 ( -2.663 -5.676 0.000) 6.270 9.891 ( 0.356 -7.308 0.000) 7.317 9.900 ( -0.115 -11.021 0.000) 11.021 ======================= Grid point 17 (12/63) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.742 ( -4.414 19.033 0.000) 19.538 1.742 ( 4.414 19.033 0.000) 19.538 1.978 ( -5.914 19.335 0.000) 20.219 1.978 ( 5.914 19.335 0.000) 20.219 2.136 ( -2.627 9.089 0.000) 9.461 2.136 ( 2.627 9.089 0.000) 9.461 2.302 ( -4.598 9.591 0.000) 10.636 2.302 ( 4.598 9.591 0.000) 10.636 2.546 ( -1.139 6.018 0.000) 6.125 2.546 ( 1.139 6.018 0.000) 6.125 2.654 ( -0.496 4.619 0.000) 4.646 2.654 ( 0.496 4.619 0.000) 4.646 2.966 ( -4.652 9.312 0.000) 10.409 2.966 ( 4.652 9.312 0.000) 10.409 3.160 ( -1.484 15.021 0.000) 15.094 3.160 ( 1.484 15.021 0.000) 15.094 3.228 ( -1.767 1.517 0.000) 2.328 3.228 ( 1.767 1.517 0.000) 2.328 3.438 ( -4.312 6.996 0.000) 8.218 3.438 ( 4.312 6.996 0.000) 8.218 3.598 ( -5.744 7.836 0.000) 9.716 3.598 ( 5.744 7.836 0.000) 9.716 3.743 ( -2.909 3.847 0.000) 4.823 3.743 ( 2.909 3.847 0.000) 4.823 3.754 ( -3.602 0.798 0.000) 3.689 3.754 ( 3.602 0.798 0.000) 3.689 3.875 ( -1.588 1.239 0.000) 2.014 3.875 ( 1.588 1.239 0.000) 2.014 4.017 ( -4.811 -0.939 0.000) 4.901 4.017 ( 4.811 -0.939 0.000) 4.901 4.208 ( -2.370 5.911 0.000) 6.368 4.208 ( 2.370 5.911 0.000) 6.368 4.309 ( -4.991 -0.020 0.000) 4.991 4.309 ( 4.991 -0.020 0.000) 4.991 4.384 ( -2.248 3.865 0.000) 4.471 4.384 ( 2.248 3.865 0.000) 4.471 4.512 ( -4.373 3.253 0.000) 5.451 4.512 ( 4.373 3.253 0.000) 5.451 4.654 ( -1.365 -0.685 0.000) 1.527 4.654 ( 1.365 -0.685 0.000) 1.527 4.808 ( -5.035 4.393 0.000) 6.682 4.808 ( 5.035 4.393 0.000) 6.682 4.977 ( -0.830 3.957 0.000) 4.043 4.977 ( 0.830 3.957 0.000) 4.043 5.143 ( -1.172 3.031 0.000) 3.250 5.143 ( 1.172 3.031 0.000) 3.250 5.297 ( -0.426 -1.918 0.000) 1.965 5.297 ( 0.426 -1.918 0.000) 1.965 5.452 ( -5.062 -0.956 0.000) 5.151 5.452 ( 5.062 -0.956 0.000) 5.151 5.485 ( -1.690 -2.391 0.000) 2.928 5.485 ( 1.690 -2.391 0.000) 2.928 5.561 ( -2.177 -1.696 0.000) 2.759 5.561 ( 2.177 -1.696 0.000) 2.759 5.730 ( -0.306 2.175 0.000) 2.197 5.730 ( 0.306 2.175 0.000) 2.197 5.780 ( -3.374 2.951 0.000) 4.483 5.780 ( 3.374 2.951 0.000) 4.483 5.906 ( -1.621 4.664 0.000) 4.938 5.906 ( 1.621 4.664 0.000) 4.938 6.249 ( -4.753 -4.058 0.000) 6.250 6.249 ( 4.753 -4.058 0.000) 6.250 6.341 ( -5.644 -13.086 0.000) 14.251 6.341 ( 5.644 -13.086 0.000) 14.251 6.471 ( -0.685 -0.159 0.000) 0.703 6.471 ( 0.685 -0.159 0.000) 0.703 6.553 ( -2.324 -1.669 0.000) 2.862 6.553 ( 2.324 -1.669 0.000) 2.862 6.851 ( -9.927 -2.265 0.000) 10.182 6.851 ( 9.927 -2.265 0.000) 10.182 6.883 ( -5.987 0.500 0.000) 6.008 6.883 ( 5.987 0.500 0.000) 6.008 8.500 ( -3.677 -2.130 0.000) 4.249 8.500 ( 3.677 -2.130 0.000) 4.249 8.831 ( -5.126 -8.150 0.000) 9.628 8.831 ( 5.126 -8.150 0.000) 9.628 9.251 ( -0.838 6.570 0.000) 6.623 9.251 ( 0.838 6.570 0.000) 6.623 9.414 ( -1.246 4.113 0.000) 4.298 9.414 ( 1.246 4.113 0.000) 4.298 9.706 ( -3.898 -5.581 0.000) 6.807 9.706 ( 3.898 -5.581 0.000) 6.807 9.897 ( -0.223 -9.706 0.000) 9.708 9.897 ( 0.223 -9.706 0.000) 9.708 ======================= Grid point 20 (13/63) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.190 ( 0.000 7.642 0.000) 7.642 2.292 ( 0.000 21.400 0.000) 21.400 2.294 ( 0.000 6.872 0.000) 6.872 2.368 ( 0.000 20.932 0.000) 20.932 2.409 ( 0.000 9.297 0.000) 9.297 2.424 ( 0.000 6.962 0.000) 6.962 2.455 ( 0.000 14.388 0.000) 14.388 2.509 ( 0.000 14.629 0.000) 14.629 2.659 ( 0.000 4.923 0.000) 4.923 2.699 ( 0.000 4.646 0.000) 4.646 2.733 ( 0.000 1.765 0.000) 1.765 2.858 ( 0.000 11.086 0.000) 11.086 2.923 ( 0.000 9.113 0.000) 9.113 2.933 ( 0.000 -0.253 0.000) 0.253 2.950 ( 0.000 -1.533 0.000) 1.533 3.281 ( 0.000 8.675 0.000) 8.675 3.344 ( 0.000 5.522 0.000) 5.522 3.446 ( 0.000 2.274 0.000) 2.274 3.483 ( 0.000 0.156 0.000) 0.156 3.531 ( 0.000 -0.493 0.000) 0.493 3.664 ( 0.000 -5.395 0.000) 5.395 3.750 ( 0.000 6.173 0.000) 6.173 3.755 ( 0.000 2.941 0.000) 2.941 3.777 ( 0.000 11.157 0.000) 11.157 3.789 ( 0.000 1.323 0.000) 1.323 3.859 ( 0.000 0.594 0.000) 0.594 3.896 ( 0.000 0.935 0.000) 0.935 3.978 ( 0.000 -4.697 0.000) 4.697 4.061 ( 0.000 4.484 0.000) 4.484 4.147 ( 0.000 4.919 0.000) 4.919 4.294 ( 0.000 10.063 0.000) 10.063 4.295 ( 0.000 1.472 0.000) 1.472 4.323 ( 0.000 -1.285 0.000) 1.285 4.339 ( 0.000 1.338 0.000) 1.338 4.447 ( 0.000 -2.538 0.000) 2.538 4.543 ( 0.000 3.534 0.000) 3.534 4.563 ( 0.000 1.918 0.000) 1.918 4.586 ( 0.000 -0.259 0.000) 0.259 4.597 ( 0.000 2.059 0.000) 2.059 4.648 ( 0.000 1.670 0.000) 1.670 4.728 ( 0.000 2.913 0.000) 2.913 5.019 ( 0.000 2.568 0.000) 2.568 5.052 ( 0.000 -6.145 0.000) 6.145 5.130 ( 0.000 -1.039 0.000) 1.039 5.179 ( 0.000 5.337 0.000) 5.337 5.269 ( 0.000 -1.712 0.000) 1.712 5.300 ( 0.000 -7.021 0.000) 7.021 5.302 ( 0.000 5.816 0.000) 5.816 5.361 ( 0.000 0.231 0.000) 0.231 5.377 ( 0.000 1.551 0.000) 1.551 5.416 ( 0.000 11.083 0.000) 11.083 5.492 ( 0.000 -3.408 0.000) 3.408 5.587 ( 0.000 -2.191 0.000) 2.191 5.592 ( 0.000 3.750 0.000) 3.750 5.661 ( 0.000 1.871 0.000) 1.871 5.797 ( 0.000 5.266 0.000) 5.266 5.865 ( 0.000 7.528 0.000) 7.528 5.875 ( 0.000 7.387 0.000) 7.387 5.896 ( 0.000 -11.687 0.000) 11.687 5.911 ( 0.000 0.351 0.000) 0.351 6.108 ( 0.000 -8.167 0.000) 8.167 6.125 ( 0.000 -2.602 0.000) 2.602 6.180 ( 0.000 4.303 0.000) 4.303 6.241 ( 0.000 3.864 0.000) 3.864 6.253 ( 0.000 -5.680 0.000) 5.680 6.378 ( 0.000 -2.523 0.000) 2.523 6.528 ( 0.000 -3.119 0.000) 3.119 6.623 ( 0.000 -1.794 0.000) 1.794 6.658 ( 0.000 -1.979 0.000) 1.979 6.719 ( 0.000 -2.943 0.000) 2.943 7.006 ( 0.000 -8.059 0.000) 8.059 7.022 ( 0.000 -2.670 0.000) 2.670 8.360 ( 0.000 -1.323 0.000) 1.323 8.539 ( 0.000 -6.428 0.000) 6.428 8.587 ( 0.000 0.327 0.000) 0.327 8.825 ( 0.000 -5.780 0.000) 5.780 9.249 ( 0.000 -2.567 0.000) 2.567 9.286 ( 0.000 -3.746 0.000) 3.746 9.335 ( 0.000 -7.883 0.000) 7.883 9.532 ( 0.000 -2.516 0.000) 2.516 9.541 ( 0.000 4.591 0.000) 4.591 9.717 ( 0.000 -5.550 0.000) 5.550 9.822 ( 0.000 4.789 0.000) 4.789 9.845 ( 0.000 1.204 0.000) 1.204 ======================= Grid point 21 (14/63) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.125 ( -4.616 9.644 0.000) 10.691 2.224 ( -5.842 21.325 0.000) 22.111 2.256 ( 1.736 8.978 0.000) 9.145 2.351 ( -0.019 21.745 0.000) 21.745 2.360 ( -3.864 12.603 0.000) 13.182 2.412 ( -1.246 11.919 0.000) 11.984 2.523 ( -0.637 5.088 0.000) 5.128 2.533 ( -1.617 10.906 0.000) 11.025 2.605 ( -0.083 5.324 0.000) 5.324 2.698 ( -2.049 4.194 0.000) 4.668 2.798 ( -0.550 3.978 0.000) 4.016 2.805 ( -1.614 11.642 0.000) 11.753 2.897 ( 13.946 4.396 0.000) 14.622 3.016 ( 5.721 7.470 0.000) 9.409 3.209 ( 11.986 -4.172 0.000) 12.691 3.290 ( -4.784 6.416 0.000) 8.003 3.296 ( 0.964 6.291 0.000) 6.365 3.430 ( -5.262 1.591 0.000) 5.497 3.433 ( -0.098 2.782 0.000) 2.783 3.558 ( 2.775 -2.199 0.000) 3.540 3.604 ( -4.364 -3.388 0.000) 5.525 3.741 ( -0.428 -1.162 0.000) 1.238 3.756 ( 0.737 0.071 0.000) 0.741 3.769 ( 0.330 6.463 0.000) 6.471 3.853 ( 2.120 8.899 0.000) 9.148 3.867 ( -6.832 -3.070 0.000) 7.490 3.909 ( 0.135 3.713 0.000) 3.715 3.918 ( 3.377 2.512 0.000) 4.208 4.063 ( -0.656 5.322 0.000) 5.362 4.129 ( -2.733 6.019 0.000) 6.611 4.236 ( -0.714 1.421 0.000) 1.591 4.258 ( -2.467 0.630 0.000) 2.546 4.334 ( 0.177 4.870 0.000) 4.874 4.362 ( 0.071 -1.693 0.000) 1.695 4.443 ( -0.962 2.267 0.000) 2.463 4.483 ( -0.926 -0.861 0.000) 1.264 4.546 ( 0.444 -2.967 0.000) 3.000 4.561 ( -5.221 2.389 0.000) 5.742 4.649 ( 2.268 4.306 0.000) 4.867 4.685 ( 3.010 2.473 0.000) 3.895 4.777 ( 4.177 1.360 0.000) 4.393 5.022 ( 2.193 4.512 0.000) 5.017 5.035 ( -10.396 1.553 0.000) 10.511 5.068 ( 1.715 -3.302 0.000) 3.721 5.204 ( -5.038 4.999 0.000) 7.097 5.234 ( 8.520 -0.970 0.000) 8.575 5.286 ( -2.652 5.896 0.000) 6.465 5.326 ( -1.259 5.779 0.000) 5.914 5.330 ( 1.969 -4.774 0.000) 5.164 5.380 ( 1.320 1.420 0.000) 1.938 5.491 ( -0.301 1.855 0.000) 1.879 5.519 ( 1.383 -0.434 0.000) 1.449 5.539 ( -3.437 1.060 0.000) 3.596 5.611 ( -3.934 -0.379 0.000) 3.953 5.629 ( 4.268 -3.977 0.000) 5.834 5.763 ( 2.047 6.114 0.000) 6.447 5.853 ( -6.798 -0.971 0.000) 6.867 5.899 ( 3.754 4.817 0.000) 6.108 5.936 ( -0.221 1.688 0.000) 1.703 5.978 ( 5.559 2.330 0.000) 6.027 6.055 ( 3.181 -7.738 0.000) 8.366 6.134 ( -1.262 -0.044 0.000) 1.263 6.195 ( -0.803 1.968 0.000) 2.125 6.234 ( 1.505 -5.072 0.000) 5.291 6.359 ( 4.659 -2.976 0.000) 5.528 6.408 ( 3.297 -3.200 0.000) 4.594 6.495 ( -3.171 -4.597 0.000) 5.584 6.612 ( -4.203 -2.444 0.000) 4.861 6.655 ( 4.615 -0.593 0.000) 4.653 6.768 ( 3.873 -2.168 0.000) 4.439 6.937 ( -5.882 -5.940 0.000) 8.359 6.982 ( -4.096 -2.949 0.000) 5.047 8.394 ( 3.075 -1.026 0.000) 3.241 8.554 ( -3.050 0.119 0.000) 3.052 8.583 ( 3.990 -6.366 0.000) 7.513 8.785 ( -3.677 -5.946 0.000) 6.991 9.258 ( 0.741 -2.844 0.000) 2.939 9.284 ( -0.265 -3.686 0.000) 3.696 9.351 ( 1.564 -6.639 0.000) 6.820 9.461 ( -3.368 -1.140 0.000) 3.556 9.623 ( 4.425 2.607 0.000) 5.136 9.732 ( 1.456 -4.404 0.000) 4.639 9.792 ( -2.813 4.416 0.000) 5.236 9.823 ( -1.975 0.426 0.000) 2.021 ======================= Grid point 22 (15/63) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.112 ( -3.402 17.444 0.000) 17.773 2.112 ( 3.402 17.444 0.000) 17.773 2.303 ( -1.994 11.099 0.000) 11.276 2.303 ( 1.994 11.099 0.000) 11.276 2.372 ( -2.304 14.392 0.000) 14.575 2.372 ( 2.304 14.392 0.000) 14.575 2.488 ( -0.516 8.127 0.000) 8.143 2.488 ( 0.516 8.127 0.000) 8.143 2.655 ( -2.573 6.907 0.000) 7.370 2.655 ( 2.573 6.907 0.000) 7.370 2.791 ( -0.087 8.708 0.000) 8.709 2.791 ( 0.087 8.708 0.000) 8.709 3.134 ( -3.143 7.034 0.000) 7.704 3.134 ( 3.143 7.034 0.000) 7.704 3.232 ( -8.459 1.542 0.000) 8.598 3.232 ( 8.459 1.542 0.000) 8.598 3.337 ( -1.197 3.806 0.000) 3.990 3.337 ( 1.197 3.806 0.000) 3.990 3.501 ( -5.653 -2.703 0.000) 6.266 3.501 ( 5.653 -2.703 0.000) 6.266 3.670 ( -8.572 -4.099 0.000) 9.501 3.670 ( 8.572 -4.099 0.000) 9.501 3.754 ( -0.949 -0.383 0.000) 1.023 3.754 ( 0.949 -0.383 0.000) 1.023 3.819 ( -3.845 4.529 0.000) 5.941 3.819 ( 3.845 4.529 0.000) 5.941 3.949 ( -0.658 3.909 0.000) 3.964 3.949 ( 0.658 3.909 0.000) 3.964 4.061 ( -2.100 7.236 0.000) 7.534 4.061 ( 2.100 7.236 0.000) 7.534 4.256 ( -0.186 0.554 0.000) 0.585 4.256 ( 0.186 0.554 0.000) 0.585 4.347 ( -0.635 3.199 0.000) 3.261 4.347 ( 0.635 3.199 0.000) 3.261 4.428 ( -1.046 -1.353 0.000) 1.710 4.428 ( 1.046 -1.353 0.000) 1.710 4.544 ( -1.034 1.713 0.000) 2.001 4.544 ( 1.034 1.713 0.000) 2.001 4.691 ( -1.928 2.845 0.000) 3.437 4.691 ( 1.928 2.845 0.000) 3.437 4.867 ( -5.126 0.689 0.000) 5.172 4.867 ( 5.126 0.689 0.000) 5.172 5.100 ( -4.581 7.988 0.000) 9.208 5.100 ( 4.581 7.988 0.000) 9.208 5.163 ( -7.191 -1.004 0.000) 7.261 5.163 ( 7.191 -1.004 0.000) 7.261 5.329 ( -0.965 2.381 0.000) 2.569 5.329 ( 0.965 2.381 0.000) 2.569 5.406 ( -5.695 0.967 0.000) 5.776 5.406 ( 5.695 0.967 0.000) 5.776 5.470 ( -7.947 -1.433 0.000) 8.075 5.470 ( 7.947 -1.433 0.000) 8.075 5.530 ( -0.047 0.836 0.000) 0.837 5.530 ( 0.047 0.836 0.000) 0.837 5.728 ( -4.779 -1.461 0.000) 4.998 5.728 ( 4.779 -1.461 0.000) 4.998 5.859 ( -5.520 4.037 0.000) 6.838 5.859 ( 5.520 4.037 0.000) 6.838 5.995 ( -3.887 2.572 0.000) 4.661 5.995 ( 3.887 2.572 0.000) 4.661 6.138 ( -2.782 -4.113 0.000) 4.966 6.138 ( 2.782 -4.113 0.000) 4.966 6.200 ( -2.958 -2.504 0.000) 3.876 6.200 ( 2.958 -2.504 0.000) 3.876 6.429 ( -2.254 -3.841 0.000) 4.454 6.429 ( 2.254 -3.841 0.000) 4.454 6.508 ( -5.044 -3.582 0.000) 6.187 6.508 ( 5.044 -3.582 0.000) 6.187 6.791 ( -7.542 -3.042 0.000) 8.133 6.791 ( 7.542 -3.042 0.000) 8.133 6.871 ( -5.863 -1.762 0.000) 6.122 6.871 ( 5.863 -1.762 0.000) 6.122 8.474 ( -4.290 -0.411 0.000) 4.310 8.474 ( 4.290 -0.411 0.000) 4.310 8.686 ( -5.437 -6.203 0.000) 8.249 8.686 ( 5.437 -6.203 0.000) 8.249 9.274 ( -0.672 -3.406 0.000) 3.472 9.274 ( 0.672 -3.406 0.000) 3.472 9.397 ( -2.773 -3.806 0.000) 4.709 9.397 ( 2.773 -3.806 0.000) 4.709 9.715 ( -4.334 3.594 0.000) 5.630 9.715 ( 4.334 3.594 0.000) 5.630 9.774 ( -2.489 -1.812 0.000) 3.079 9.774 ( 2.489 -1.812 0.000) 3.079 ======================= Grid point 25 (16/63) ======================= q-point: ( 0.00 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.309 ( 0.000 4.828 0.000) 4.828 2.367 ( 0.000 2.551 0.000) 2.551 2.565 ( 0.000 8.621 0.000) 8.621 2.610 ( 0.000 9.736 0.000) 9.736 2.613 ( 0.000 8.739 0.000) 8.739 2.672 ( 0.000 6.445 0.000) 6.445 2.674 ( 0.000 3.415 0.000) 3.415 2.720 ( 0.000 -1.573 0.000) 1.573 2.750 ( 0.000 -0.239 0.000) 0.239 2.816 ( 0.000 14.254 0.000) 14.254 2.825 ( 0.000 7.499 0.000) 7.499 2.912 ( 0.000 6.004 0.000) 6.004 3.015 ( 0.000 7.792 0.000) 7.792 3.047 ( 0.000 6.321 0.000) 6.321 3.121 ( 0.000 11.051 0.000) 11.051 3.346 ( 0.000 -1.512 0.000) 1.512 3.379 ( 0.000 -2.767 0.000) 2.767 3.457 ( 0.000 -6.381 0.000) 6.381 3.486 ( 0.000 2.453 0.000) 2.453 3.487 ( 0.000 0.636 0.000) 0.636 3.527 ( 0.000 -1.449 0.000) 1.449 3.704 ( 0.000 -7.015 0.000) 7.015 3.771 ( 0.000 -8.838 0.000) 8.838 3.825 ( 0.000 -8.763 0.000) 8.763 3.850 ( 0.000 6.429 0.000) 6.429 3.879 ( 0.000 7.501 0.000) 7.501 4.010 ( 0.000 9.631 0.000) 9.631 4.043 ( 0.000 6.762 0.000) 6.762 4.147 ( 0.000 4.613 0.000) 4.613 4.264 ( 0.000 -4.585 0.000) 4.585 4.310 ( 0.000 6.126 0.000) 6.126 4.314 ( 0.000 -0.185 0.000) 0.185 4.360 ( 0.000 3.341 0.000) 3.341 4.362 ( 0.000 -5.072 0.000) 5.072 4.455 ( 0.000 4.020 0.000) 4.020 4.552 ( 0.000 -1.289 0.000) 1.289 4.562 ( 0.000 -1.284 0.000) 1.284 4.563 ( 0.000 -5.630 0.000) 5.630 4.600 ( 0.000 -1.081 0.000) 1.081 4.602 ( 0.000 -1.709 0.000) 1.709 4.804 ( 0.000 4.485 0.000) 4.485 4.987 ( 0.000 -4.112 0.000) 4.112 5.033 ( 0.000 3.755 0.000) 3.755 5.160 ( 0.000 -3.228 0.000) 3.228 5.213 ( 0.000 3.491 0.000) 3.491 5.230 ( 0.000 -1.476 0.000) 1.476 5.249 ( 0.000 0.568 0.000) 0.568 5.352 ( 0.000 -1.353 0.000) 1.353 5.388 ( 0.000 1.481 0.000) 1.481 5.415 ( 0.000 4.782 0.000) 4.782 5.447 ( 0.000 -0.277 0.000) 0.277 5.567 ( 0.000 -1.128 0.000) 1.128 5.629 ( 0.000 4.480 0.000) 4.480 5.652 ( 0.000 2.424 0.000) 2.424 5.661 ( 0.000 -1.193 0.000) 1.193 5.744 ( 0.000 0.395 0.000) 0.395 5.915 ( 0.000 4.861 0.000) 4.861 5.941 ( 0.000 2.621 0.000) 2.621 5.997 ( 0.000 3.072 0.000) 3.072 6.018 ( 0.000 -0.259 0.000) 0.259 6.042 ( 0.000 10.378 0.000) 10.378 6.072 ( 0.000 -1.790 0.000) 1.790 6.127 ( 0.000 -6.008 0.000) 6.008 6.273 ( 0.000 4.129 0.000) 4.129 6.301 ( 0.000 1.663 0.000) 1.663 6.319 ( 0.000 -2.997 0.000) 2.997 6.417 ( 0.000 -6.774 0.000) 6.774 6.548 ( 0.000 -9.388 0.000) 9.388 6.611 ( 0.000 0.412 0.000) 0.412 6.675 ( 0.000 -1.971 0.000) 1.971 6.888 ( 0.000 -2.669 0.000) 2.669 6.951 ( 0.000 -3.848 0.000) 3.848 8.352 ( 0.000 0.443 0.000) 0.443 8.436 ( 0.000 -3.963 0.000) 3.963 8.609 ( 0.000 1.754 0.000) 1.754 8.726 ( 0.000 -4.174 0.000) 4.174 9.178 ( 0.000 -3.408 0.000) 3.408 9.196 ( 0.000 -5.131 0.000) 5.131 9.243 ( 0.000 0.122 0.000) 0.122 9.414 ( 0.000 -7.145 0.000) 7.145 9.627 ( 0.000 3.342 0.000) 3.342 9.680 ( 0.000 -0.107 0.000) 0.107 9.893 ( 0.000 2.630 0.000) 2.630 9.905 ( 0.000 2.796 0.000) 2.796 ======================= Grid point 26 (17/63) ======================= q-point: ( 0.25 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.311 ( 1.662 8.194 0.000) 8.361 2.387 ( 2.218 3.863 0.000) 4.454 2.518 ( -4.689 8.022 0.000) 9.292 2.564 ( -4.542 6.646 0.000) 8.050 2.592 ( -3.581 3.023 0.000) 4.686 2.643 ( -1.419 9.513 0.000) 9.618 2.659 ( -0.242 5.719 0.000) 5.724 2.685 ( -4.568 5.589 0.000) 7.219 2.756 ( 6.320 8.518 0.000) 10.607 2.840 ( 0.796 9.830 0.000) 9.862 2.926 ( 2.415 10.406 0.000) 10.683 2.995 ( 10.583 3.686 0.000) 11.206 3.030 ( -1.581 8.599 0.000) 8.743 3.126 ( 9.809 -1.037 0.000) 9.864 3.146 ( 2.771 6.218 0.000) 6.808 3.358 ( -2.906 -1.053 0.000) 3.091 3.368 ( 1.068 -0.466 0.000) 1.166 3.416 ( -1.386 -4.905 0.000) 5.097 3.449 ( -3.546 -2.202 0.000) 4.174 3.500 ( -3.069 2.109 0.000) 3.724 3.515 ( 2.025 -0.149 0.000) 2.030 3.669 ( -2.169 -4.272 0.000) 4.791 3.711 ( -5.427 -8.536 0.000) 10.115 3.768 ( -5.454 -3.881 0.000) 6.695 3.873 ( 2.157 1.384 0.000) 2.563 3.908 ( 1.847 5.061 0.000) 5.388 3.994 ( -1.782 4.830 0.000) 5.149 4.041 ( -2.463 1.329 0.000) 2.799 4.151 ( 0.641 4.126 0.000) 4.176 4.249 ( -4.979 2.580 0.000) 5.608 4.263 ( -0.443 1.103 0.000) 1.189 4.301 ( 2.398 -3.985 0.000) 4.651 4.305 ( -0.940 6.912 0.000) 6.976 4.412 ( -6.072 -2.828 0.000) 6.698 4.444 ( 2.415 -6.337 0.000) 6.782 4.459 ( -1.233 2.211 0.000) 2.531 4.509 ( 0.352 4.432 0.000) 4.446 4.572 ( 2.333 0.151 0.000) 2.338 4.695 ( 4.467 -1.873 0.000) 4.844 4.705 ( 3.262 0.409 0.000) 3.287 4.774 ( -0.476 0.162 0.000) 0.503 4.986 ( 0.595 -4.819 0.000) 4.856 5.055 ( -11.769 1.390 0.000) 11.851 5.164 ( 8.672 6.764 0.000) 10.998 5.196 ( -5.780 -3.623 0.000) 6.821 5.245 ( 7.556 -1.820 0.000) 7.772 5.263 ( 4.531 3.903 0.000) 5.980 5.347 ( -1.078 1.204 0.000) 1.616 5.419 ( 3.471 1.842 0.000) 3.930 5.472 ( -2.089 0.744 0.000) 2.217 5.511 ( 6.543 -1.138 0.000) 6.641 5.541 ( -6.476 3.669 0.000) 7.443 5.588 ( 2.607 -0.715 0.000) 2.703 5.608 ( 0.240 6.444 0.000) 6.448 5.646 ( -4.432 5.641 0.000) 7.174 5.796 ( 0.489 -0.848 0.000) 0.979 5.886 ( -1.620 3.249 0.000) 3.631 5.939 ( -0.403 1.503 0.000) 1.556 5.940 ( 2.089 -1.402 0.000) 2.516 6.050 ( 0.187 8.437 0.000) 8.439 6.076 ( 2.300 2.392 0.000) 3.318 6.095 ( -1.967 -4.316 0.000) 4.743 6.146 ( 3.286 -3.165 0.000) 4.562 6.250 ( -1.728 2.802 0.000) 3.292 6.322 ( 1.034 -0.731 0.000) 1.266 6.332 ( 1.676 -3.939 0.000) 4.281 6.384 ( -2.426 -5.652 0.000) 6.150 6.499 ( -4.316 -8.818 0.000) 9.817 6.653 ( 3.958 0.554 0.000) 3.996 6.723 ( 4.075 -2.343 0.000) 4.701 6.850 ( -3.509 -1.815 0.000) 3.950 6.915 ( -3.420 -3.520 0.000) 4.908 8.390 ( 3.535 0.661 0.000) 3.597 8.480 ( 4.004 -4.000 0.000) 5.660 8.571 ( -3.408 1.573 0.000) 3.754 8.685 ( -3.806 -4.184 0.000) 5.656 9.185 ( 0.846 -3.039 0.000) 3.155 9.228 ( 2.724 -5.016 0.000) 5.707 9.233 ( -0.895 -0.490 0.000) 1.021 9.373 ( -3.317 -6.062 0.000) 6.911 9.677 ( 4.205 2.521 0.000) 4.903 9.712 ( 2.943 0.489 0.000) 2.983 9.860 ( -3.091 2.461 0.000) 3.951 9.871 ( -3.083 2.554 0.000) 4.003 ======================= Grid point 27 (18/63) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.398 ( -6.048 9.652 0.000) 11.390 2.398 ( 6.048 9.652 0.000) 11.390 2.460 ( -4.733 4.514 0.000) 6.540 2.460 ( 4.733 4.514 0.000) 6.540 2.577 ( -2.527 7.714 0.000) 8.118 2.577 ( 2.527 7.714 0.000) 8.118 2.656 ( -0.246 7.691 0.000) 7.695 2.656 ( 0.246 7.691 0.000) 7.695 2.834 ( -1.508 9.916 0.000) 10.030 2.834 ( 1.508 9.916 0.000) 10.030 2.984 ( -2.811 8.949 0.000) 9.380 2.984 ( 2.811 8.949 0.000) 9.380 3.218 ( -0.717 1.076 0.000) 1.293 3.218 ( 0.717 1.076 0.000) 1.293 3.274 ( -9.260 2.771 0.000) 9.665 3.274 ( 9.260 2.771 0.000) 9.665 3.374 ( -7.455 -3.788 0.000) 8.362 3.374 ( 7.455 -3.788 0.000) 8.362 3.410 ( -0.614 -1.951 0.000) 2.045 3.410 ( 0.614 -1.951 0.000) 2.045 3.579 ( -4.673 -3.334 0.000) 5.741 3.579 ( 4.673 -3.334 0.000) 5.741 3.669 ( -3.084 -4.556 0.000) 5.501 3.669 ( 3.084 -4.556 0.000) 5.501 3.924 ( -1.958 3.420 0.000) 3.941 3.924 ( 1.958 3.420 0.000) 3.941 3.966 ( -1.850 -1.142 0.000) 2.174 3.966 ( 1.850 -1.142 0.000) 2.174 4.184 ( -2.570 3.965 0.000) 4.725 4.184 ( 2.570 3.965 0.000) 4.725 4.282 ( -1.699 2.689 0.000) 3.180 4.282 ( 1.699 2.689 0.000) 3.180 4.360 ( -1.608 -4.048 0.000) 4.356 4.360 ( 1.608 -4.048 0.000) 4.356 4.422 ( -0.349 1.113 0.000) 1.166 4.422 ( 0.349 1.113 0.000) 1.166 4.586 ( -3.238 3.796 0.000) 4.990 4.586 ( 3.238 3.797 0.000) 4.990 4.736 ( -1.170 1.137 0.000) 1.631 4.736 ( 1.170 1.137 0.000) 1.631 4.842 ( -6.883 -1.252 0.000) 6.996 4.842 ( 6.883 -1.252 0.000) 6.996 5.056 ( -6.230 -6.476 0.000) 8.986 5.056 ( 6.230 -6.476 0.000) 8.986 5.321 ( -2.407 -0.099 0.000) 2.409 5.321 ( 2.407 -0.099 0.000) 2.409 5.357 ( -8.042 12.813 0.000) 15.128 5.357 ( 8.042 12.813 0.000) 15.128 5.398 ( -6.474 -4.014 0.000) 7.618 5.398 ( 6.474 -4.014 0.000) 7.618 5.510 ( -5.661 4.341 0.000) 7.134 5.510 ( 5.661 4.341 0.000) 7.134 5.612 ( -2.542 5.729 0.000) 6.268 5.612 ( 2.542 5.729 0.000) 6.268 5.708 ( -7.279 0.368 0.000) 7.289 5.708 ( 7.279 0.368 0.000) 7.289 5.908 ( -2.682 0.048 0.000) 2.683 5.908 ( 2.682 0.048 0.000) 2.683 6.014 ( -2.652 0.003 0.000) 2.652 6.014 ( 2.652 0.003 0.000) 2.652 6.098 ( -0.464 -1.022 0.000) 1.122 6.098 ( 0.464 -1.022 0.000) 1.122 6.197 ( -2.908 1.615 0.000) 3.326 6.197 ( 2.908 1.615 0.000) 3.326 6.343 ( -1.308 -3.964 0.000) 4.174 6.343 ( 1.308 -3.964 0.000) 4.174 6.400 ( -4.481 -6.544 0.000) 7.931 6.400 ( 4.481 -6.544 0.000) 7.931 6.755 ( -5.289 -0.343 0.000) 5.300 6.755 ( 5.289 -0.343 0.000) 5.300 6.822 ( -5.089 -2.778 0.000) 5.798 6.822 ( 5.089 -2.778 0.000) 5.798 8.482 ( -4.838 1.140 0.000) 4.971 8.482 ( 4.838 1.140 0.000) 4.971 8.584 ( -5.479 -4.116 0.000) 6.853 8.584 ( 5.479 -4.116 0.000) 6.853 9.209 ( -1.326 -1.807 0.000) 2.241 9.209 ( 1.326 -1.807 0.000) 2.241 9.297 ( -3.742 -5.268 0.000) 6.462 9.297 ( 3.742 -5.268 0.000) 6.462 9.775 ( -4.788 2.247 0.000) 5.289 9.775 ( 4.788 2.247 0.000) 5.289 9.791 ( -4.276 1.690 0.000) 4.598 9.791 ( 4.276 1.690 0.000) 4.598 ======================= Grid point 30 (19/63) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.380 ( 0.000 -1.679 0.000) 1.679 2.380 ( 0.000 1.679 0.000) 1.679 2.688 ( 0.000 -0.353 0.000) 0.353 2.688 ( 0.000 0.353 0.000) 0.353 2.701 ( 0.000 -4.267 0.000) 4.267 2.701 ( 0.000 4.267 0.000) 4.267 2.716 ( 0.000 -2.207 0.000) 2.207 2.716 ( 0.000 2.207 0.000) 2.207 2.773 ( 0.000 -5.667 0.000) 5.667 2.773 ( 0.000 5.667 0.000) 5.667 3.034 ( 0.000 -7.316 0.000) 7.316 3.034 ( 0.000 7.316 0.000) 7.316 3.141 ( 0.000 -1.927 0.000) 1.927 3.141 ( 0.000 1.927 0.000) 1.927 3.292 ( 0.000 -3.746 0.000) 3.746 3.292 ( 0.000 3.746 0.000) 3.746 3.311 ( 0.000 -2.852 0.000) 2.852 3.311 ( 0.000 2.852 0.000) 2.852 3.548 ( 0.000 -5.227 0.000) 5.227 3.548 ( 0.000 5.227 0.000) 5.227 3.568 ( 0.000 -5.750 0.000) 5.750 3.568 ( 0.000 5.750 0.000) 5.750 3.656 ( 0.000 -5.457 0.000) 5.457 3.656 ( 0.000 5.457 0.000) 5.457 4.006 ( 0.000 -7.655 0.000) 7.655 4.006 ( 0.000 7.655 0.000) 7.655 4.041 ( 0.000 -7.039 0.000) 7.039 4.041 ( 0.000 7.039 0.000) 7.039 4.238 ( 0.000 -1.669 0.000) 1.669 4.238 ( 0.000 1.669 0.000) 1.669 4.278 ( 0.000 -0.638 0.000) 0.638 4.278 ( 0.000 0.638 0.000) 0.638 4.409 ( 0.000 -5.606 0.000) 5.606 4.409 ( 0.000 5.606 0.000) 5.606 4.502 ( 0.000 -8.117 0.000) 8.117 4.502 ( 0.000 8.117 0.000) 8.117 4.526 ( 0.000 -0.981 0.000) 0.981 4.526 ( 0.000 0.981 0.000) 0.981 4.560 ( 0.000 -1.370 0.000) 1.370 4.560 ( 0.000 1.370 0.000) 1.370 4.903 ( 0.000 -4.678 0.000) 4.678 4.903 ( 0.000 4.678 0.000) 4.678 5.102 ( 0.000 -2.306 0.000) 2.306 5.102 ( 0.000 2.306 0.000) 2.306 5.224 ( 0.000 -1.114 0.000) 1.114 5.224 ( 0.000 1.114 0.000) 1.114 5.297 ( 0.000 -3.878 0.000) 3.878 5.297 ( 0.000 3.878 0.000) 3.878 5.450 ( 0.000 -2.327 0.000) 2.327 5.450 ( 0.000 2.327 0.000) 2.327 5.504 ( 0.000 -4.764 0.000) 4.764 5.504 ( 0.000 4.764 0.000) 4.764 5.605 ( 0.000 -1.258 0.000) 1.258 5.605 ( 0.000 1.258 0.000) 1.258 5.773 ( 0.000 -2.087 0.000) 2.087 5.773 ( 0.000 2.087 0.000) 2.087 5.966 ( 0.000 -2.385 0.000) 2.385 5.966 ( 0.000 2.385 0.000) 2.385 6.013 ( 0.000 -4.624 0.000) 4.624 6.013 ( 0.000 4.624 0.000) 4.624 6.068 ( 0.000 -2.081 0.000) 2.081 6.068 ( 0.000 2.081 0.000) 2.081 6.265 ( 0.000 -8.445 0.000) 8.445 6.265 ( 0.000 8.445 0.000) 8.445 6.306 ( 0.000 -3.006 0.000) 3.006 6.306 ( 0.000 3.006 0.000) 3.006 6.353 ( 0.000 -5.906 0.000) 5.906 6.353 ( 0.000 5.906 0.000) 5.906 6.635 ( 0.000 -1.803 0.000) 1.803 6.635 ( 0.000 1.803 0.000) 1.803 6.888 ( 0.000 -2.048 0.000) 2.048 6.888 ( 0.000 2.048 0.000) 2.048 8.377 ( 0.000 -2.077 0.000) 2.077 8.377 ( 0.000 2.077 0.000) 2.077 8.656 ( 0.000 -2.926 0.000) 2.926 8.656 ( 0.000 2.926 0.000) 2.926 9.142 ( 0.000 -0.244 0.000) 0.244 9.142 ( 0.000 0.244 0.000) 0.244 9.292 ( 0.000 -4.592 0.000) 4.592 9.292 ( 0.000 4.592 0.000) 4.592 9.671 ( 0.000 -1.178 0.000) 1.178 9.671 ( 0.000 1.178 0.000) 1.178 9.927 ( 0.000 -0.485 0.000) 0.485 9.927 ( 0.000 0.485 0.000) 0.485 ======================= Grid point 32 (20/63) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.413 ( 2.835 -1.537 0.000) 3.225 2.413 ( 2.835 1.537 0.000) 3.225 2.607 ( -5.804 -1.368 0.000) 5.963 2.607 ( -5.804 1.368 0.000) 5.963 2.655 ( 0.605 -3.393 0.000) 3.446 2.655 ( 0.605 3.393 0.000) 3.446 2.747 ( -0.003 -0.809 0.000) 0.809 2.747 ( -0.003 0.809 0.000) 0.809 2.912 ( 8.298 -6.421 0.000) 10.492 2.912 ( 8.298 6.421 0.000) 10.492 3.029 ( -0.379 -7.392 0.000) 7.402 3.029 ( -0.379 7.392 0.000) 7.402 3.165 ( 3.185 -4.531 0.000) 5.538 3.165 ( 3.185 4.531 0.000) 5.538 3.284 ( -0.732 -5.243 0.000) 5.294 3.284 ( -0.732 5.243 0.000) 5.294 3.300 ( -0.715 -2.459 0.000) 2.561 3.300 ( -0.715 2.459 0.000) 2.561 3.507 ( -4.505 -6.469 0.000) 7.883 3.507 ( -4.505 6.469 0.000) 7.883 3.569 ( 0.301 -4.823 0.000) 4.833 3.569 ( 0.301 4.823 0.000) 4.833 3.642 ( -1.910 -6.305 0.000) 6.588 3.642 ( -1.910 6.305 0.000) 6.588 3.966 ( -2.927 -6.036 0.000) 6.709 3.966 ( -2.927 6.036 0.000) 6.709 4.008 ( -2.907 -3.862 0.000) 4.833 4.008 ( -2.907 3.862 0.000) 4.833 4.232 ( 0.744 -3.108 0.000) 3.196 4.232 ( 0.744 3.108 0.000) 3.196 4.314 ( 2.321 -5.415 0.000) 5.892 4.314 ( 2.321 5.415 0.000) 5.892 4.330 ( -5.093 -4.241 0.000) 6.628 4.330 ( -5.093 4.241 0.000) 6.628 4.424 ( -2.673 -5.074 0.000) 5.734 4.424 ( -2.673 5.074 0.000) 5.734 4.616 ( 4.426 -5.445 0.000) 7.017 4.616 ( 4.426 5.445 0.000) 7.017 4.628 ( 5.461 -4.851 0.000) 7.305 4.628 ( 5.461 4.851 0.000) 7.305 4.868 ( -1.894 -6.648 0.000) 6.912 4.868 ( -1.894 6.648 0.000) 6.912 5.108 ( -9.555 -3.984 0.000) 10.352 5.108 ( -9.555 3.984 0.000) 10.352 5.219 ( 7.631 -0.914 0.000) 7.686 5.219 ( 7.631 0.914 0.000) 7.686 5.398 ( 7.667 -5.330 0.000) 9.337 5.398 ( 7.667 5.330 0.000) 9.337 5.401 ( -2.856 -4.020 0.000) 4.931 5.401 ( -2.856 4.020 0.000) 4.931 5.537 ( 4.378 -4.205 0.000) 6.070 5.537 ( 4.378 4.205 0.000) 6.070 5.621 ( -2.067 -2.675 0.000) 3.381 5.621 ( -2.067 2.675 0.000) 3.381 5.813 ( 4.416 -3.273 0.000) 5.497 5.813 ( 4.416 3.273 0.000) 5.497 5.889 ( -6.022 -2.087 0.000) 6.374 5.889 ( -6.022 2.087 0.000) 6.374 5.997 ( -1.756 -4.375 0.000) 4.714 5.997 ( -1.756 4.375 0.000) 4.714 6.110 ( 2.865 -2.376 0.000) 3.722 6.110 ( 2.865 2.376 0.000) 3.722 6.233 ( -2.664 -7.530 0.000) 7.987 6.233 ( -2.664 7.530 0.000) 7.987 6.302 ( -0.241 -1.856 0.000) 1.871 6.302 ( -0.241 1.856 0.000) 1.871 6.336 ( -1.415 -3.871 0.000) 4.122 6.336 ( -1.415 3.871 0.000) 4.122 6.678 ( 3.840 -1.937 0.000) 4.301 6.678 ( 3.840 1.937 0.000) 4.301 6.856 ( -3.010 -1.982 0.000) 3.604 6.856 ( -3.010 1.982 0.000) 3.604 8.419 ( 3.845 -2.200 0.000) 4.430 8.419 ( 3.845 2.200 0.000) 4.430 8.615 ( -3.684 -2.808 0.000) 4.632 8.615 ( -3.684 2.808 0.000) 4.632 9.164 ( 2.001 -1.142 0.000) 2.304 9.164 ( 2.001 1.142 0.000) 2.304 9.269 ( -2.088 -3.831 0.000) 4.363 9.269 ( -2.088 3.831 0.000) 4.363 9.712 ( 3.656 -0.817 0.000) 3.746 9.712 ( 3.656 0.817 0.000) 3.746 9.892 ( -3.273 -0.461 0.000) 3.306 9.892 ( -3.273 0.461 0.000) 3.306 ======================= Grid point 34 (21/63) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.492 ( -4.857 -1.064 0.000) 4.973 2.492 ( -4.857 1.064 0.000) 4.973 2.492 ( 4.857 -1.064 0.000) 4.973 2.492 ( 4.857 1.064 0.000) 4.973 2.709 ( -3.245 -3.156 0.000) 4.527 2.709 ( 3.245 -3.156 0.000) 4.527 2.709 ( -3.245 3.156 0.000) 4.527 2.709 ( 3.245 3.156 0.000) 4.527 3.014 ( -1.693 -6.619 0.000) 6.832 3.014 ( 1.693 -6.619 0.000) 6.832 3.014 ( -1.693 6.619 0.000) 6.832 3.014 ( 1.693 6.619 0.000) 6.832 3.265 ( -1.795 -5.061 0.000) 5.370 3.265 ( 1.795 -5.061 0.000) 5.370 3.265 ( -1.795 5.061 0.000) 5.370 3.265 ( 1.795 5.061 0.000) 5.370 3.348 ( -8.838 -4.331 0.000) 9.842 3.348 ( -8.838 4.331 0.000) 9.842 3.348 ( 8.838 -4.331 0.000) 9.842 3.348 ( 8.838 4.331 0.000) 9.842 3.590 ( -1.989 -3.358 0.000) 3.903 3.590 ( 1.989 -3.358 0.000) 3.903 3.590 ( -1.989 3.358 0.000) 3.903 3.590 ( 1.989 3.358 0.000) 3.903 3.951 ( -1.741 -0.781 0.000) 1.908 3.951 ( -1.741 0.781 0.000) 1.908 3.951 ( 1.741 -0.781 0.000) 1.908 3.951 ( 1.741 0.781 0.000) 1.908 4.264 ( -2.039 -4.799 0.000) 5.214 4.264 ( 2.039 -4.799 0.000) 5.214 4.264 ( -2.039 4.799 0.000) 5.214 4.264 ( 2.039 4.799 0.000) 5.214 4.367 ( -2.816 -4.886 0.000) 5.639 4.367 ( 2.816 -4.886 0.000) 5.639 4.367 ( -2.816 4.886 0.000) 5.639 4.367 ( 2.816 4.886 0.000) 5.639 4.689 ( -1.209 -4.867 0.000) 5.015 4.689 ( 1.209 -4.867 0.000) 5.015 4.689 ( -1.209 4.867 0.000) 5.015 4.689 ( 1.209 4.867 0.000) 5.015 4.911 ( -7.403 -7.033 0.000) 10.211 4.911 ( 7.403 -7.033 0.000) 10.211 4.911 ( -7.403 7.033 0.000) 10.211 4.911 ( 7.403 7.033 0.000) 10.211 5.337 ( -3.839 -1.876 0.000) 4.273 5.337 ( -3.839 1.876 0.000) 4.273 5.337 ( 3.839 -1.876 0.000) 4.273 5.337 ( 3.839 1.876 0.000) 4.273 5.530 ( -5.518 -3.083 0.000) 6.321 5.530 ( 5.518 -3.083 0.000) 6.321 5.530 ( -5.518 3.083 0.000) 6.321 5.530 ( 5.518 3.083 0.000) 6.321 5.709 ( -10.030 -3.174 0.000) 10.520 5.709 ( -10.030 3.174 0.000) 10.520 5.709 ( 10.030 -3.174 0.000) 10.520 5.709 ( 10.030 3.174 0.000) 10.520 5.930 ( -4.768 -4.653 0.000) 6.663 5.930 ( 4.768 -4.653 0.000) 6.663 5.930 ( -4.768 4.653 0.000) 6.663 5.930 ( 4.768 4.653 0.000) 6.663 6.172 ( -3.051 -5.212 0.000) 6.039 6.172 ( 3.051 -5.212 0.000) 6.039 6.172 ( -3.051 5.212 0.000) 6.039 6.172 ( 3.051 5.212 0.000) 6.039 6.308 ( -0.980 -1.597 0.000) 1.874 6.308 ( 0.980 -1.597 0.000) 1.874 6.308 ( -0.980 1.597 0.000) 1.874 6.308 ( 0.980 1.597 0.000) 1.874 6.773 ( -4.742 -1.903 0.000) 5.109 6.773 ( -4.742 1.903 0.000) 5.109 6.773 ( 4.742 -1.903 0.000) 5.109 6.773 ( 4.742 1.903 0.000) 5.109 8.518 ( -5.246 -2.514 0.000) 5.817 8.518 ( -5.246 2.514 0.000) 5.817 8.518 ( 5.246 -2.514 0.000) 5.817 8.518 ( 5.246 2.514 0.000) 5.817 9.216 ( -2.756 -2.437 0.000) 3.679 9.216 ( 2.756 -2.437 0.000) 3.679 9.216 ( -2.756 2.437 0.000) 3.679 9.216 ( 2.756 2.437 0.000) 3.679 9.804 ( -4.814 -0.482 0.000) 4.838 9.804 ( -4.814 0.482 0.000) 4.838 9.804 ( 4.814 -0.482 0.000) 4.838 9.804 ( 4.814 0.482 0.000) 4.838 ======================= Grid point 65 (22/63) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( 0.000 0.000 28.089) 28.089 0.581 ( 0.000 0.000 30.011) 30.011 0.880 ( 0.000 0.000 45.399) 45.399 1.433 ( 0.000 0.000 -15.823) 15.823 1.557 ( 0.000 0.000 -18.685) 18.685 1.893 ( 0.000 0.000 1.910) 1.910 1.924 ( 0.000 0.000 1.702) 1.702 2.006 ( 0.000 0.000 -1.709) 1.709 2.147 ( 0.000 0.000 -8.145) 8.145 2.169 ( 0.000 0.000 -1.029) 1.029 2.266 ( 0.000 0.000 -5.873) 5.873 2.356 ( 0.000 0.000 -4.016) 4.016 2.515 ( 0.000 0.000 -15.030) 15.030 2.557 ( 0.000 0.000 -6.232) 6.232 2.654 ( 0.000 0.000 7.533) 7.533 2.882 ( 0.000 0.000 -3.299) 3.299 3.091 ( 0.000 0.000 12.608) 12.608 3.168 ( 0.000 0.000 1.639) 1.639 3.232 ( 0.000 0.000 7.667) 7.667 3.240 ( 0.000 0.000 0.867) 0.867 3.247 ( 0.000 0.000 -0.808) 0.808 3.388 ( 0.000 0.000 -0.747) 0.747 3.394 ( 0.000 0.000 0.161) 0.161 3.544 ( 0.000 0.000 1.096) 1.096 3.602 ( 0.000 0.000 -3.344) 3.344 3.702 ( 0.000 0.000 -5.273) 5.273 3.713 ( 0.000 0.000 0.675) 0.675 3.729 ( 0.000 0.000 -0.337) 0.337 3.832 ( 0.000 0.000 1.940) 1.940 3.867 ( 0.000 0.000 0.413) 0.413 4.138 ( 0.000 0.000 5.642) 5.642 4.208 ( 0.000 0.000 3.841) 3.841 4.241 ( 0.000 0.000 0.688) 0.688 4.313 ( 0.000 0.000 -4.401) 4.401 4.427 ( 0.000 0.000 -4.537) 4.537 4.490 ( 0.000 0.000 2.059) 2.059 4.505 ( 0.000 0.000 -3.632) 3.632 4.525 ( 0.000 0.000 2.155) 2.155 4.569 ( 0.000 0.000 -1.106) 1.106 4.649 ( 0.000 0.000 3.669) 3.669 4.780 ( 0.000 0.000 4.091) 4.091 4.826 ( 0.000 0.000 -0.613) 0.613 4.835 ( 0.000 0.000 -1.051) 1.051 4.880 ( 0.000 0.000 -3.929) 3.929 5.125 ( 0.000 0.000 0.686) 0.686 5.179 ( 0.000 0.000 0.312) 0.312 5.192 ( 0.000 0.000 -0.276) 0.276 5.219 ( 0.000 0.000 -3.347) 3.347 5.290 ( 0.000 0.000 0.347) 0.347 5.376 ( 0.000 0.000 2.285) 2.285 5.417 ( 0.000 0.000 -4.935) 4.935 5.475 ( 0.000 0.000 -1.868) 1.868 5.488 ( 0.000 0.000 0.765) 0.765 5.577 ( 0.000 0.000 -2.900) 2.900 5.669 ( 0.000 0.000 0.488) 0.488 5.715 ( 0.000 0.000 -0.276) 0.276 5.838 ( 0.000 0.000 4.668) 4.668 5.840 ( 0.000 0.000 3.588) 3.588 6.087 ( 0.000 0.000 -0.530) 0.530 6.139 ( 0.000 0.000 0.548) 0.548 6.171 ( 0.000 0.000 -0.739) 0.739 6.203 ( 0.000 0.000 -5.781) 5.781 6.270 ( 0.000 0.000 1.472) 1.472 6.330 ( 0.000 0.000 -1.087) 1.087 6.527 ( 0.000 0.000 2.561) 2.561 6.615 ( 0.000 0.000 -0.806) 0.806 6.670 ( 0.000 0.000 0.954) 0.954 6.705 ( 0.000 0.000 -1.074) 1.074 6.820 ( 0.000 0.000 5.079) 5.079 6.943 ( 0.000 0.000 3.181) 3.181 7.014 ( 0.000 0.000 2.117) 2.117 7.338 ( 0.000 0.000 -7.404) 7.404 8.645 ( 0.000 0.000 8.380) 8.380 8.668 ( 0.000 0.000 0.404) 0.404 8.690 ( 0.000 0.000 -0.528) 0.528 8.718 ( 0.000 0.000 0.128) 0.128 8.722 ( 0.000 0.000 -0.009) 0.009 9.010 ( 0.000 0.000 -7.031) 7.031 9.073 ( 0.000 0.000 4.049) 4.049 9.277 ( 0.000 0.000 -4.545) 4.545 10.083 ( 0.000 0.000 3.583) 3.583 10.253 ( 0.000 0.000 -3.976) 3.976 10.325 ( 0.000 0.000 1.438) 1.438 10.376 ( 0.000 0.000 -0.338) 0.338 ======================= Grid point 66 (23/63) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( 18.610 0.000 16.308) 24.744 0.824 ( 19.634 0.000 20.117) 28.111 1.285 ( 25.982 0.000 28.476) 38.548 1.478 ( 6.876 0.000 -14.919) 16.427 1.628 ( 6.333 0.000 -16.526) 17.698 1.692 ( -17.421 0.000 5.325) 18.217 1.749 ( -19.714 0.000 -2.740) 19.903 1.870 ( -5.896 0.000 -7.594) 9.615 1.970 ( -5.914 0.000 -6.248) 8.603 2.207 ( 3.712 0.000 5.498) 6.634 2.368 ( -3.888 0.000 -5.791) 6.975 2.443 ( 8.586 0.000 -8.083) 11.792 2.613 ( 7.010 0.000 -4.553) 8.359 2.709 ( 9.261 0.000 -8.987) 12.905 2.715 ( 5.408 0.000 7.257) 9.050 2.867 ( -18.901 0.000 7.889) 20.482 2.951 ( 2.023 0.000 -3.879) 4.375 3.021 ( -10.933 0.000 5.644) 12.304 3.079 ( -1.655 0.000 4.635) 4.922 3.285 ( -1.429 0.000 -4.725) 4.937 3.315 ( 5.352 0.000 2.488) 5.902 3.387 ( 1.693 0.000 1.427) 2.214 3.415 ( 1.140 0.000 0.792) 1.388 3.492 ( -2.755 0.000 -3.021) 4.089 3.567 ( -1.179 0.000 4.731) 4.875 3.679 ( -3.957 0.000 0.856) 4.048 3.705 ( -0.865 0.000 -0.030) 0.865 3.712 ( -1.029 0.000 -0.184) 1.046 3.759 ( -6.355 0.000 0.614) 6.384 3.817 ( -6.123 0.000 -5.949) 8.537 4.111 ( -1.079 0.000 3.710) 3.863 4.182 ( 1.669 0.000 3.581) 3.950 4.319 ( 3.568 0.000 0.047) 3.568 4.363 ( 2.546 0.000 -1.877) 3.163 4.406 ( -1.885 0.000 -4.030) 4.449 4.488 ( -2.444 0.000 -2.996) 3.866 4.505 ( 1.321 0.000 1.891) 2.306 4.514 ( -0.631 0.000 4.335) 4.381 4.563 ( -0.690 0.000 -0.355) 0.777 4.614 ( -5.206 0.000 10.304) 11.545 4.810 ( 6.269 0.000 -4.913) 7.965 4.824 ( -0.137 0.000 -1.300) 1.307 4.832 ( -0.340 0.000 -1.330) 1.373 4.912 ( 3.649 0.000 -4.187) 5.554 5.171 ( 1.326 0.000 1.955) 2.362 5.173 ( 5.232 0.000 3.105) 6.084 5.254 ( 3.249 0.000 -1.859) 3.743 5.319 ( 1.562 0.000 1.883) 2.446 5.324 ( 6.937 0.000 -4.688) 8.372 5.339 ( -2.635 0.000 2.727) 3.792 5.428 ( 0.088 0.000 -2.347) 2.349 5.444 ( -2.832 0.000 -1.939) 3.432 5.502 ( -1.566 0.000 0.577) 1.669 5.526 ( 2.086 0.000 -1.376) 2.499 5.630 ( -6.079 0.000 -1.161) 6.189 5.650 ( -5.750 0.000 -1.215) 5.877 5.789 ( -2.567 0.000 4.174) 4.900 5.838 ( -1.483 0.000 4.174) 4.430 5.923 ( -3.682 0.000 0.321) 3.696 5.997 ( -5.749 0.000 -2.843) 6.413 6.158 ( 1.797 0.000 0.781) 1.959 6.200 ( 2.233 0.000 -1.001) 2.447 6.255 ( -1.300 0.000 1.480) 1.970 6.312 ( -1.693 0.000 -1.028) 1.980 6.634 ( 0.524 0.000 3.059) 3.103 6.710 ( 2.325 0.000 0.911) 2.497 6.747 ( 4.004 0.000 5.042) 6.438 6.770 ( 4.004 0.000 1.625) 4.321 6.913 ( -4.146 0.000 -1.446) 4.391 6.986 ( 4.044 0.000 -0.047) 4.044 7.046 ( 9.695 0.000 -5.108) 10.958 7.311 ( -2.666 0.000 -6.351) 6.888 8.670 ( 2.257 0.000 7.988) 8.301 8.675 ( 0.595 0.000 0.355) 0.693 8.694 ( 0.320 0.000 -0.505) 0.598 8.711 ( -0.555 0.000 0.262) 0.614 8.719 ( -0.337 0.000 -0.116) 0.357 8.833 ( -6.889 0.000 8.000) 10.558 9.145 ( 2.063 0.000 -5.986) 6.332 9.244 ( -2.699 0.000 -5.250) 5.903 10.169 ( 3.861 0.000 -0.975) 3.982 10.242 ( -0.899 0.000 -1.386) 1.652 10.345 ( 1.300 0.000 -0.013) 1.300 10.371 ( -0.275 0.000 -0.025) 0.276 ======================= Grid point 67 (24/63) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( -23.279 0.000 5.299) 23.875 1.178 ( 23.279 0.000 5.299) 23.875 1.271 ( -22.093 0.000 10.979) 24.671 1.271 ( 22.093 0.000 10.979) 24.671 1.654 ( -8.632 0.000 -11.773) 14.599 1.654 ( 8.632 0.000 -11.773) 14.599 1.800 ( -9.270 0.000 -11.892) 15.078 1.800 ( 9.270 0.000 -11.892) 15.078 2.030 ( -27.715 0.000 7.192) 28.633 2.030 ( 27.715 0.000 7.192) 28.633 2.397 ( -10.798 0.000 7.544) 13.173 2.397 ( 10.798 0.000 7.544) 13.173 2.686 ( -8.986 0.000 -1.469) 9.106 2.686 ( 8.986 0.000 -1.469) 9.106 2.850 ( -4.325 0.000 -9.330) 10.283 2.850 ( 4.325 0.000 -9.330) 10.283 2.852 ( -7.220 0.000 4.871) 8.709 2.852 ( 7.220 0.000 4.871) 8.709 3.187 ( -6.942 0.000 -3.010) 7.567 3.187 ( 6.942 0.000 -3.010) 7.567 3.423 ( -0.846 0.000 1.495) 1.718 3.423 ( 0.846 0.000 1.495) 1.718 3.448 ( -6.094 0.000 4.383) 7.507 3.448 ( 6.094 0.000 4.383) 7.507 3.584 ( -5.028 0.000 -0.228) 5.033 3.584 ( 5.028 0.000 -0.228) 5.033 3.679 ( -2.185 0.000 -2.120) 3.044 3.679 ( 2.185 0.000 -2.120) 3.044 3.696 ( -0.400 0.000 -0.572) 0.698 3.696 ( 0.400 0.000 -0.572) 0.698 4.160 ( -3.498 0.000 1.271) 3.722 4.160 ( 3.498 0.000 1.271) 3.722 4.376 ( -1.362 0.000 3.103) 3.389 4.376 ( 1.362 0.000 3.103) 3.389 4.413 ( -2.908 0.000 -2.678) 3.953 4.413 ( 2.908 0.000 -2.678) 3.953 4.534 ( -2.525 0.000 4.875) 5.490 4.534 ( 2.525 0.000 4.875) 5.490 4.538 ( -1.637 0.000 1.072) 1.956 4.538 ( 1.637 0.000 1.072) 1.956 4.825 ( -0.243 0.000 -1.722) 1.739 4.825 ( 0.243 0.000 -1.722) 1.739 4.926 ( -3.154 0.000 -8.719) 9.272 4.926 ( 3.154 0.000 -8.719) 9.272 5.231 ( -3.835 0.000 1.911) 4.285 5.231 ( 3.835 0.000 1.911) 4.285 5.324 ( -7.555 0.000 4.009) 8.553 5.324 ( 7.555 0.000 4.009) 8.553 5.368 ( -4.100 0.000 -1.332) 4.311 5.368 ( 4.100 0.000 -1.332) 4.311 5.394 ( -4.130 0.000 0.714) 4.192 5.394 ( 4.130 0.000 0.714) 4.192 5.482 ( -3.287 0.000 -3.126) 4.537 5.482 ( 3.287 0.000 -3.126) 4.537 5.608 ( -3.018 0.000 -4.745) 5.623 5.608 ( 3.018 0.000 -4.745) 5.623 5.757 ( -2.039 0.000 5.599) 5.959 5.757 ( 2.039 0.000 5.599) 5.959 5.945 ( -2.355 0.000 -1.209) 2.647 5.945 ( 2.355 0.000 -1.209) 2.647 6.203 ( -2.168 0.000 0.768) 2.300 6.203 ( 2.168 0.000 0.768) 2.300 6.266 ( -2.534 0.000 -0.638) 2.613 6.266 ( 2.534 0.000 -0.638) 2.613 6.659 ( -2.808 0.000 4.114) 4.981 6.659 ( 2.808 0.000 4.114) 4.981 6.806 ( -4.903 0.000 -2.034) 5.308 6.806 ( 4.903 0.000 -2.034) 5.308 6.954 ( -5.340 0.000 5.036) 7.340 6.954 ( 5.340 0.000 5.036) 7.340 7.221 ( -6.159 0.000 -6.004) 8.601 7.221 ( 6.159 0.000 -6.004) 8.601 8.690 ( -0.762 0.000 0.137) 0.774 8.690 ( 0.762 0.000 0.137) 0.774 8.710 ( -0.482 0.000 -0.139) 0.501 8.710 ( 0.482 0.000 -0.139) 0.501 8.732 ( -3.684 0.000 7.565) 8.414 8.732 ( 3.684 0.000 7.565) 8.414 9.188 ( -2.413 0.000 -6.085) 6.546 9.188 ( 2.413 0.000 -6.085) 6.546 10.218 ( -1.469 0.000 -0.298) 1.499 10.218 ( 1.469 0.000 -0.298) 1.499 10.364 ( -0.536 0.000 -0.208) 0.575 10.364 ( 0.536 0.000 -0.208) 0.575 ======================= Grid point 70 (25/63) ======================= q-point: ( 0.00 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 0.000 19.989 17.391) 26.495 0.786 ( 0.000 20.711 17.888) 27.366 1.362 ( 0.000 36.244 28.131) 45.880 1.517 ( 0.000 9.188 -13.516) 16.343 1.625 ( 0.000 5.215 -19.764) 20.441 1.921 ( 0.000 2.579 1.744) 3.113 2.042 ( 0.000 10.310 1.892) 10.482 2.096 ( 0.000 5.318 -2.315) 5.800 2.206 ( 0.000 8.326 -7.376) 11.123 2.208 ( 0.000 0.060 3.828) 3.829 2.251 ( 0.000 7.847 -0.265) 7.852 2.364 ( 0.000 1.776 -3.174) 3.637 2.483 ( 0.000 -0.680 -3.665) 3.727 2.581 ( 0.000 2.541 -5.428) 5.993 2.781 ( 0.000 -9.429 4.811) 10.585 2.893 ( 0.000 16.423 -6.396) 17.625 3.046 ( 0.000 4.607 0.900) 4.694 3.104 ( 0.000 -7.113 -6.319) 9.514 3.222 ( 0.000 3.502 6.376) 7.274 3.354 ( 0.000 4.220 2.106) 4.716 3.379 ( 0.000 8.861 5.443) 10.399 3.469 ( 0.000 1.659 0.196) 1.670 3.495 ( 0.000 3.292 1.911) 3.807 3.498 ( 0.000 7.937 -1.823) 8.144 3.573 ( 0.000 2.454 -1.370) 2.810 3.691 ( 0.000 -0.034 -5.522) 5.523 3.788 ( 0.000 1.376 0.246) 1.398 3.822 ( 0.000 0.039 3.341) 3.341 3.898 ( 0.000 5.848 0.930) 5.921 3.917 ( 0.000 12.446 -2.594) 12.714 4.133 ( 0.000 -0.485 5.731) 5.752 4.210 ( 0.000 0.276 3.232) 3.244 4.244 ( 0.000 0.303 0.839) 0.892 4.327 ( 0.000 1.406 -2.474) 2.845 4.383 ( 0.000 -2.585 -0.729) 2.686 4.476 ( 0.000 -2.346 -0.127) 2.350 4.500 ( 0.000 -1.926 -0.677) 2.041 4.546 ( 0.000 -5.439 6.146) 8.208 4.547 ( 0.000 3.217 -1.178) 3.426 4.620 ( 0.000 0.762 -1.178) 1.403 4.710 ( 0.000 -8.509 1.289) 8.606 4.712 ( 0.000 -1.958 4.288) 4.714 4.884 ( 0.000 2.927 -2.236) 3.683 4.906 ( 0.000 3.808 -0.906) 3.914 5.095 ( 0.000 0.515 1.026) 1.148 5.205 ( 0.000 1.211 -1.266) 1.752 5.226 ( 0.000 0.932 -2.804) 2.955 5.242 ( 0.000 3.238 -4.570) 5.601 5.300 ( 0.000 1.629 -0.526) 1.711 5.393 ( 0.000 -0.455 -4.380) 4.403 5.424 ( 0.000 0.665 1.291) 1.452 5.488 ( 0.000 -1.413 -0.609) 1.539 5.496 ( 0.000 2.571 3.967) 4.727 5.640 ( 0.000 3.245 -0.383) 3.267 5.642 ( 0.000 -1.363 0.051) 1.364 5.690 ( 0.000 -0.530 -2.143) 2.208 5.809 ( 0.000 -1.785 4.341) 4.694 5.823 ( 0.000 -1.246 5.196) 5.344 5.935 ( 0.000 -2.106 5.835) 6.203 6.008 ( 0.000 -7.787 -2.032) 8.048 6.178 ( 0.000 2.323 0.142) 2.327 6.181 ( 0.000 -5.711 -0.797) 5.766 6.204 ( 0.000 -0.130 -2.576) 2.579 6.249 ( 0.000 6.692 -1.113) 6.783 6.582 ( 0.000 -3.545 2.228) 4.187 6.646 ( 0.000 -5.112 -1.323) 5.281 6.776 ( 0.000 9.057 2.707) 9.453 6.784 ( 0.000 -2.867 5.348) 6.068 6.858 ( 0.000 -7.156 6.316) 9.545 6.955 ( 0.000 -4.057 -1.383) 4.287 7.034 ( 0.000 11.307 -10.366) 15.340 7.198 ( 0.000 -11.978 -6.533) 13.644 8.611 ( 0.000 -3.048 7.663) 8.247 8.742 ( 0.000 0.457 4.075) 4.101 8.804 ( 0.000 9.357 -0.216) 9.359 8.846 ( 0.000 10.165 1.152) 10.230 8.875 ( 0.000 13.745 -0.228) 13.747 8.958 ( 0.000 -4.870 -6.842) 8.398 9.205 ( 0.000 9.380 -8.746) 12.825 9.222 ( 0.000 -4.910 -3.910) 6.277 10.009 ( 0.000 -7.139 4.027) 8.197 10.180 ( 0.000 -6.472 -2.599) 6.974 10.242 ( 0.000 -7.931 1.391) 8.052 10.295 ( 0.000 -7.343 -0.821) 7.389 ======================= Grid point 71 (26/63) ======================= q-point: ( 0.25 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( 12.527 16.283 14.022) 24.873 0.944 ( 15.131 14.100 13.845) 24.889 1.519 ( 3.025 8.115 -7.881) 11.710 1.618 ( 10.637 19.874 5.035) 23.097 1.692 ( 8.785 10.293 -4.466) 14.250 1.760 ( -14.369 5.747 4.026) 15.991 1.881 ( -11.200 6.562 -3.525) 13.451 1.891 ( -7.249 8.146 -4.648) 11.853 2.095 ( -6.221 11.104 -6.441) 14.265 2.220 ( 3.920 3.098 6.774) 8.417 2.375 ( -3.289 0.834 -3.378) 4.788 2.475 ( 9.402 4.535 -3.069) 10.880 2.596 ( 6.779 -2.125 -3.775) 8.045 2.621 ( 3.525 0.355 -1.452) 3.829 2.788 ( -4.338 -3.568 6.555) 8.632 2.911 ( -10.780 1.589 1.940) 11.068 2.984 ( 4.182 9.616 -5.482) 11.833 3.046 ( 2.095 7.471 -3.607) 8.556 3.219 ( -2.920 6.627 5.368) 9.014 3.298 ( 0.976 2.594 -0.922) 2.921 3.385 ( -1.893 5.192 1.504) 5.727 3.441 ( 0.888 0.233 -1.326) 1.613 3.510 ( 1.396 8.822 0.447) 8.943 3.523 ( 1.633 7.363 0.702) 7.575 3.582 ( -0.221 1.808 1.433) 2.317 3.652 ( -4.558 0.835 3.384) 5.738 3.735 ( -5.784 -0.293 1.151) 5.905 3.806 ( -1.237 0.473 -7.181) 7.302 3.840 ( -3.686 9.877 -0.157) 10.544 3.863 ( -3.563 9.409 -0.542) 10.076 4.092 ( -3.103 -1.183 3.906) 5.127 4.163 ( 0.151 -1.820 2.097) 2.781 4.318 ( 2.407 -1.563 -1.100) 3.073 4.357 ( 1.621 0.398 -1.368) 2.158 4.381 ( -0.072 -0.300 0.522) 0.606 4.461 ( -0.736 -2.813 -0.257) 2.919 4.463 ( -2.880 -2.572 2.493) 4.596 4.529 ( -0.982 -3.544 5.852) 6.911 4.576 ( 0.776 2.641 1.050) 2.946 4.613 ( -0.473 2.484 -0.428) 2.565 4.746 ( 4.286 -4.855 -3.508) 7.365 4.777 ( 3.804 -5.456 0.953) 6.719 4.880 ( -0.075 2.248 -2.032) 3.031 4.892 ( -0.936 2.042 -2.442) 3.318 5.131 ( 3.160 -1.109 1.777) 3.791 5.184 ( -0.086 0.591 0.458) 0.753 5.276 ( 2.583 0.825 -3.061) 4.089 5.298 ( 1.224 1.014 -2.663) 3.101 5.341 ( 6.004 1.267 -2.057) 6.472 5.415 ( 1.759 -0.005 -2.860) 3.358 5.434 ( -0.811 4.315 2.912) 5.268 5.464 ( -1.982 1.076 0.156) 2.261 5.512 ( 3.804 0.746 2.227) 4.471 5.564 ( -4.935 2.091 -0.257) 5.366 5.605 ( -5.638 -1.966 -2.005) 6.299 5.661 ( -2.296 1.657 -3.335) 4.375 5.781 ( -1.865 0.382 4.193) 4.605 5.805 ( -3.045 -0.784 3.774) 4.912 5.898 ( -0.213 -0.888 1.081) 1.415 5.932 ( -2.024 -4.584 -1.946) 5.376 6.219 ( 3.453 4.718 1.535) 6.045 6.251 ( 5.904 -0.652 1.937) 6.247 6.287 ( 3.079 6.836 -0.814) 7.542 6.347 ( 2.971 1.367 -1.799) 3.733 6.601 ( 0.816 -3.071 1.258) 3.418 6.682 ( 4.055 -5.583 -0.574) 6.924 6.717 ( -3.740 -3.988 4.144) 6.860 6.828 ( 3.880 4.095 2.195) 6.053 6.871 ( -0.015 -5.422 3.261) 6.327 6.913 ( -2.730 -4.490 0.050) 5.255 7.009 ( -1.255 1.453 -5.588) 5.909 7.157 ( -3.805 -13.428 -5.621) 15.046 8.631 ( 1.892 -3.020 7.214) 8.047 8.728 ( -1.526 -0.963 4.964) 5.282 8.810 ( 0.487 9.328 -0.317) 9.347 8.837 ( -0.788 9.543 0.595) 9.594 8.880 ( 0.402 14.087 -0.197) 14.094 8.920 ( -2.622 5.888 -3.334) 7.257 9.144 ( -2.377 3.262 -5.411) 6.750 9.190 ( -2.607 -4.849 -4.515) 7.120 10.075 ( 3.835 -8.609 1.302) 9.514 10.164 ( -1.247 -7.121 -0.515) 7.247 10.263 ( 1.423 -7.738 -0.089) 7.868 10.294 ( -0.129 -7.272 -0.869) 7.325 ======================= Grid point 72 (27/63) ======================= q-point: (-0.50 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( -5.229 6.910 8.034) 11.817 1.199 ( 5.229 6.910 8.034) 11.817 1.432 ( -3.403 9.945 7.366) 12.835 1.432 ( 3.403 9.945 7.366) 12.835 1.712 ( -5.026 6.013 -12.404) 14.673 1.712 ( 5.026 6.013 -12.404) 14.673 1.912 ( -7.293 9.369 -11.215) 16.332 1.912 ( 7.293 9.369 -11.215) 16.332 2.162 ( -18.584 11.991 4.710) 22.612 2.162 ( 18.584 11.991 4.710) 22.612 2.400 ( -13.204 2.626 8.997) 16.192 2.400 ( 13.204 2.626 8.997) 16.192 2.664 ( -3.438 0.210 -1.263) 3.669 2.664 ( 3.438 0.210 -1.263) 3.669 2.746 ( -2.649 -0.860 -0.302) 2.802 2.746 ( 2.649 -0.860 -0.302) 2.802 3.085 ( -2.733 11.546 -3.010) 12.240 3.085 ( 2.733 11.546 -3.010) 12.240 3.231 ( -6.762 3.572 -0.905) 7.701 3.231 ( 6.762 3.572 -0.905) 7.701 3.450 ( -4.828 1.341 3.255) 5.975 3.450 ( 4.828 1.341 3.255) 5.975 3.533 ( -0.432 8.956 1.060) 9.029 3.533 ( 0.432 8.956 1.060) 9.029 3.571 ( -2.128 -0.005 0.617) 2.216 3.571 ( 2.128 -0.005 0.617) 2.216 3.687 ( -4.595 2.462 -3.215) 6.125 3.687 ( 4.595 2.462 -3.215) 6.125 3.825 ( -0.485 9.853 0.005) 9.865 3.825 ( 0.485 9.853 0.005) 9.865 4.116 ( -3.607 -4.019 -0.635) 5.437 4.116 ( 3.607 -4.019 -0.635) 5.437 4.375 ( -0.737 -0.439 -0.782) 1.161 4.375 ( 0.737 -0.439 -0.782) 1.161 4.383 ( -3.213 -1.303 1.997) 4.001 4.383 ( 3.213 -1.303 1.997) 4.001 4.488 ( -2.512 -3.340 4.975) 6.498 4.488 ( 2.512 -3.340 4.975) 6.498 4.598 ( -1.065 3.829 -0.304) 3.986 4.598 ( 1.065 3.829 -0.304) 3.986 4.812 ( -0.796 -4.523 -2.610) 5.283 4.812 ( 0.796 -4.523 -2.610) 5.283 4.882 ( -0.359 0.348 -4.034) 4.064 4.882 ( 0.359 0.348 -4.034) 4.064 5.186 ( -0.876 -2.954 1.188) 3.303 5.186 ( 0.876 -2.954 1.188) 3.303 5.310 ( -0.797 0.233 -0.066) 0.833 5.310 ( 0.797 0.233 -0.066) 0.833 5.424 ( -0.699 3.627 2.350) 4.378 5.424 ( 0.699 3.627 2.350) 4.378 5.444 ( -0.921 2.478 -2.516) 3.650 5.444 ( 0.921 2.478 -2.516) 3.650 5.494 ( -2.441 0.439 -2.352) 3.418 5.494 ( 2.441 0.439 -2.352) 3.418 5.605 ( -3.834 1.301 -2.737) 4.887 5.605 ( 3.834 1.301 -2.737) 4.887 5.753 ( -0.886 0.292 4.582) 4.676 5.753 ( 0.886 0.292 4.582) 4.676 5.918 ( -1.199 -2.065 -0.691) 2.486 5.918 ( 1.199 -2.065 -0.691) 2.486 6.290 ( -2.247 6.037 1.400) 6.592 6.290 ( 2.247 6.037 1.400) 6.592 6.341 ( -1.821 5.748 -0.419) 6.044 6.341 ( 1.821 5.748 -0.419) 6.044 6.632 ( -2.915 -2.814 3.828) 5.574 6.632 ( 2.915 -2.814 3.828) 5.574 6.794 ( -5.053 -1.534 -2.443) 5.818 6.794 ( 5.053 -1.534 -2.443) 5.818 6.898 ( -0.724 -3.945 2.672) 4.819 6.898 ( 0.724 -3.945 2.672) 4.819 7.051 ( -5.459 -13.409 -3.614) 14.921 7.051 ( 5.459 -13.409 -3.614) 14.921 8.681 ( -2.676 -2.679 6.278) 7.332 8.681 ( 2.676 -2.679 6.278) 7.332 8.820 ( -0.612 9.121 -0.334) 9.148 8.820 ( 0.612 9.121 -0.334) 9.148 8.889 ( -0.575 13.968 -0.356) 13.985 8.889 ( 0.575 13.968 -0.356) 13.985 9.140 ( -1.586 -3.654 -5.256) 6.595 9.140 ( 1.586 -3.654 -5.256) 6.595 10.132 ( -1.955 -8.066 0.736) 8.332 10.132 ( 1.955 -8.066 0.736) 8.332 10.286 ( -0.717 -7.435 -0.801) 7.513 10.286 ( 0.717 -7.435 -0.801) 7.513 ======================= Grid point 75 (28/63) ======================= q-point: ( 0.00 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( 0.000 27.040 4.618) 27.431 1.274 ( 0.000 26.676 8.486) 27.993 1.737 ( 0.000 7.022 -15.331) 16.863 1.739 ( 0.000 14.681 -10.185) 17.868 2.024 ( 0.000 8.237 2.803) 8.701 2.157 ( 0.000 30.515 10.504) 32.272 2.195 ( 0.000 13.687 1.429) 13.762 2.214 ( 0.000 5.571 3.412) 6.533 2.318 ( 0.000 9.800 6.791) 11.923 2.385 ( 0.000 6.300 -5.343) 8.261 2.454 ( 0.000 4.604 2.815) 5.397 2.502 ( 0.000 10.278 -1.209) 10.348 2.547 ( 0.000 12.633 3.610) 13.139 2.648 ( 0.000 1.093 3.141) 3.325 2.663 ( 0.000 3.934 -4.293) 5.823 2.952 ( 0.000 -5.213 -10.010) 11.286 3.131 ( 0.000 3.603 3.811) 5.244 3.237 ( 0.000 14.857 -6.919) 16.389 3.324 ( 0.000 4.487 -2.450) 5.112 3.395 ( 0.000 2.650 -3.135) 4.105 3.489 ( 0.000 3.041 2.448) 3.904 3.510 ( 0.000 2.888 2.899) 4.092 3.636 ( 0.000 7.481 -3.511) 8.263 3.638 ( 0.000 3.321 -1.554) 3.667 3.668 ( 0.000 5.137 -0.134) 5.139 3.715 ( 0.000 0.451 -3.409) 3.438 3.857 ( 0.000 8.682 5.543) 10.301 3.882 ( 0.000 8.455 5.419) 10.042 4.042 ( 0.000 3.367 1.095) 3.541 4.130 ( 0.000 2.137 4.918) 5.362 4.141 ( 0.000 8.875 -3.858) 9.678 4.225 ( 0.000 1.387 -0.987) 1.702 4.242 ( 0.000 -0.383 2.960) 2.985 4.350 ( 0.000 -1.223 3.089) 3.322 4.356 ( 0.000 0.800 3.760) 3.844 4.443 ( 0.000 -2.972 4.525) 5.414 4.447 ( 0.000 -0.187 -0.044) 0.192 4.469 ( 0.000 0.277 -2.990) 3.003 4.538 ( 0.000 -1.855 -0.979) 2.097 4.565 ( 0.000 -4.410 -2.100) 4.885 4.657 ( 0.000 1.403 -0.157) 1.412 4.785 ( 0.000 6.268 -4.476) 7.703 4.944 ( 0.000 4.376 -0.297) 4.386 4.971 ( 0.000 3.536 -0.022) 3.536 5.173 ( 0.000 5.886 -1.042) 5.978 5.232 ( 0.000 0.891 -3.665) 3.772 5.253 ( 0.000 1.232 1.959) 2.314 5.283 ( 0.000 0.644 -3.851) 3.905 5.325 ( 0.000 0.024 -2.453) 2.453 5.370 ( 0.000 -3.120 -0.566) 3.171 5.422 ( 0.000 1.321 -1.732) 2.178 5.471 ( 0.000 1.025 -4.053) 4.181 5.524 ( 0.000 -0.322 4.779) 4.790 5.645 ( 0.000 0.318 0.003) 0.318 5.673 ( 0.000 -2.309 2.303) 3.261 5.675 ( 0.000 3.186 1.367) 3.467 5.790 ( 0.000 -2.026 5.572) 5.929 5.865 ( 0.000 -4.552 1.562) 4.813 5.869 ( 0.000 4.798 -0.443) 4.819 5.974 ( 0.000 3.525 -0.991) 3.661 6.111 ( 0.000 -2.156 0.011) 2.157 6.159 ( 0.000 -1.522 -2.546) 2.967 6.260 ( 0.000 2.358 2.610) 3.517 6.388 ( 0.000 5.840 -2.405) 6.316 6.477 ( 0.000 -5.816 1.066) 5.913 6.533 ( 0.000 -5.651 -2.114) 6.034 6.614 ( 0.000 -11.964 5.434) 13.141 6.717 ( 0.000 -3.875 3.693) 5.353 6.872 ( 0.000 -4.155 -1.567) 4.441 6.905 ( 0.000 -13.784 -4.732) 14.573 6.977 ( 0.000 6.589 3.236) 7.341 7.160 ( 0.000 1.572 -4.508) 4.774 8.532 ( 0.000 -4.480 6.085) 7.557 8.705 ( 0.000 -2.974 6.363) 7.023 8.812 ( 0.000 -7.929 -5.390) 9.588 8.984 ( 0.000 1.971 -6.364) 6.662 9.069 ( 0.000 11.090 1.378) 11.176 9.132 ( 0.000 5.329 -0.542) 5.356 9.193 ( 0.000 11.804 1.976) 11.968 9.368 ( 0.000 6.994 -5.928) 9.168 9.819 ( 0.000 -11.161 4.968) 12.217 10.019 ( 0.000 -9.021 -2.663) 9.406 10.033 ( 0.000 -12.062 1.464) 12.151 10.103 ( 0.000 -11.274 -2.096) 11.468 ======================= Grid point 76 (29/63) ======================= q-point: ( 0.25 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( 4.378 22.097 8.119) 23.945 1.362 ( 7.661 24.571 5.173) 26.252 1.728 ( -1.549 12.795 -7.446) 14.885 1.782 ( 3.500 8.005 -11.650) 14.562 1.884 ( -15.381 7.743 2.387) 17.385 1.988 ( -3.182 8.026 -1.178) 8.714 2.051 ( -9.890 10.504 2.433) 14.631 2.311 ( 4.458 19.894 2.069) 20.492 2.327 ( -10.795 10.388 -6.483) 16.324 2.381 ( 6.133 15.324 7.140) 17.984 2.423 ( 0.155 8.363 1.009) 8.425 2.568 ( 5.945 1.086 -1.175) 6.157 2.630 ( 7.400 9.289 3.169) 12.292 2.685 ( 2.709 5.227 -3.404) 6.801 2.803 ( 8.282 5.717 6.147) 11.792 2.970 ( -3.642 7.370 -1.302) 8.323 3.136 ( 2.962 3.356 0.301) 4.487 3.238 ( 0.773 8.682 -5.931) 10.543 3.324 ( -0.374 5.549 0.636) 5.598 3.388 ( -3.675 5.537 0.990) 6.719 3.433 ( 1.701 2.383 -1.286) 3.198 3.514 ( -0.948 4.975 2.087) 5.477 3.612 ( -2.071 2.708 -1.961) 3.933 3.636 ( 0.711 3.835 -0.824) 3.986 3.689 ( 0.399 4.002 -0.080) 4.022 3.762 ( 0.871 2.121 -0.793) 2.426 3.806 ( -2.982 11.160 2.715) 11.866 3.822 ( -2.223 6.221 -0.996) 6.681 4.010 ( -3.201 3.291 2.082) 5.041 4.063 ( -3.586 7.029 0.532) 7.909 4.110 ( -5.393 4.829 0.128) 7.240 4.133 ( -3.286 1.028 -1.302) 3.681 4.273 ( 2.256 -0.585 2.159) 3.177 4.368 ( 1.590 0.071 2.473) 2.941 4.396 ( 0.174 -1.494 4.155) 4.419 4.420 ( -0.125 -0.983 0.325) 1.043 4.436 ( -1.537 -0.287 4.257) 4.536 4.461 ( -0.954 1.822 -1.786) 2.724 4.589 ( 3.624 -2.052 -4.079) 5.829 4.629 ( 1.513 -3.347 -1.446) 3.947 4.671 ( 3.700 1.445 -1.602) 4.283 4.770 ( -0.942 4.505 -3.180) 5.595 4.924 ( -0.781 2.712 0.095) 2.823 4.944 ( -2.051 3.224 0.552) 3.861 5.135 ( -1.298 0.373 0.744) 1.542 5.203 ( -3.108 1.311 0.962) 3.508 5.270 ( 1.523 -1.074 -3.752) 4.189 5.318 ( 0.465 -0.522 -4.756) 4.807 5.368 ( 3.898 0.252 -1.821) 4.310 5.384 ( 3.554 -1.624 -0.787) 3.986 5.461 ( 0.054 -0.493 -1.106) 1.212 5.497 ( 1.140 1.866 -2.844) 3.588 5.560 ( 4.456 3.188 3.812) 6.674 5.603 ( -3.634 2.827 2.085) 5.054 5.613 ( -3.663 1.407 -0.345) 3.939 5.673 ( 0.243 0.447 0.138) 0.527 5.811 ( -2.126 0.840 2.019) 3.050 5.835 ( -2.860 3.190 2.574) 4.998 5.854 ( 2.340 -1.984 1.651) 3.484 5.905 ( -3.464 1.325 -0.911) 3.819 6.202 ( 6.725 -2.530 1.201) 7.285 6.301 ( 9.668 -4.503 -1.885) 10.830 6.326 ( 5.875 2.313 1.995) 6.622 6.429 ( 1.652 5.471 -0.647) 5.751 6.504 ( 2.627 -6.848 0.552) 7.355 6.561 ( 1.270 -2.555 -1.639) 3.291 6.601 ( -0.507 -8.772 3.418) 9.428 6.712 ( 1.059 -5.938 3.577) 7.013 6.841 ( -5.420 -10.319 -3.709) 12.231 6.858 ( -1.088 -6.640 -1.832) 6.974 6.941 ( -3.159 4.533 2.105) 5.913 7.066 ( -8.267 1.532 -3.049) 8.943 8.555 ( 2.153 -4.257 5.967) 7.640 8.676 ( -2.522 -3.280 5.841) 7.158 8.845 ( 2.838 -6.923 -5.379) 9.215 8.967 ( -1.694 0.019 -6.592) 6.806 9.074 ( 0.602 10.946 1.841) 11.116 9.130 ( -0.837 4.147 1.273) 4.418 9.184 ( 0.118 14.419 0.137) 14.420 9.306 ( -4.612 9.163 -3.960) 10.996 9.863 ( 3.296 -11.708 3.624) 12.691 9.981 ( -2.294 -10.557 0.695) 10.826 10.065 ( 1.594 -11.142 -1.412) 11.344 10.102 ( -0.226 -11.346 -2.124) 11.545 ======================= Grid point 77 (30/63) ======================= q-point: (-0.50 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( -7.335 16.025 6.749) 18.872 1.445 ( 7.335 16.025 6.749) 18.872 1.654 ( -5.280 13.617 3.553) 15.031 1.654 ( 5.280 13.617 3.553) 15.031 1.880 ( -4.951 10.460 -7.698) 13.899 1.880 ( 4.951 10.460 -7.698) 13.899 2.075 ( -10.022 6.566 -8.919) 14.936 2.075 ( 10.022 6.566 -8.919) 14.936 2.370 ( -2.234 8.157 0.795) 8.495 2.370 ( 2.234 8.157 0.795) 8.495 2.584 ( -5.230 9.732 2.729) 11.381 2.584 ( 5.230 9.732 2.729) 11.381 2.762 ( -1.014 9.401 -1.272) 9.540 2.762 ( 1.014 9.401 -1.272) 9.540 2.845 ( -4.233 14.028 6.586) 16.065 2.845 ( 4.233 14.028 6.586) 16.065 3.235 ( -5.337 3.253 0.462) 6.267 3.235 ( 5.337 3.253 0.462) 6.267 3.322 ( -5.078 5.534 -0.609) 7.536 3.322 ( 5.078 5.534 -0.609) 7.536 3.491 ( -4.877 2.678 2.152) 5.965 3.491 ( 4.877 2.678 2.152) 5.965 3.606 ( -4.249 4.847 -0.688) 6.483 3.606 ( 4.249 4.847 -0.688) 6.483 3.708 ( -3.951 4.214 -1.531) 5.976 3.708 ( 3.951 4.214 -1.531) 5.976 3.806 ( -2.082 9.336 -0.530) 9.580 3.806 ( 2.082 9.336 -0.530) 9.580 3.998 ( -2.993 2.389 0.192) 3.834 3.998 ( 2.993 2.389 0.192) 3.834 4.060 ( -1.424 3.808 -2.281) 4.661 4.060 ( 1.424 3.808 -2.281) 4.661 4.341 ( -3.967 -0.620 0.888) 4.112 4.341 ( 3.967 -0.620 0.888) 4.112 4.407 ( -1.235 0.373 0.712) 1.473 4.407 ( 1.235 0.373 0.712) 1.473 4.434 ( -1.831 0.374 4.520) 4.891 4.434 ( 1.831 0.374 4.520) 4.891 4.633 ( -0.778 -1.509 -3.556) 3.941 4.633 ( 0.778 -1.509 -3.556) 3.941 4.746 ( -2.044 0.774 -1.954) 2.931 4.746 ( 2.044 0.774 -1.954) 2.931 4.921 ( -0.321 2.485 0.659) 2.591 4.921 ( 0.321 2.485 0.659) 2.591 5.144 ( -2.104 -1.032 1.659) 2.871 5.144 ( 2.104 -1.032 1.659) 2.871 5.303 ( -1.544 -1.634 -4.039) 4.622 5.303 ( 1.544 -1.634 -4.039) 4.622 5.428 ( -2.174 -1.817 -1.185) 3.071 5.428 ( 2.174 -1.817 -1.185) 3.071 5.492 ( -3.973 1.661 -1.485) 4.555 5.492 ( 3.973 1.661 -1.485) 4.555 5.542 ( -1.772 3.864 -0.537) 4.284 5.542 ( 1.772 3.864 -0.537) 4.284 5.664 ( -2.443 3.543 0.620) 4.348 5.664 ( 2.443 3.543 0.620) 4.348 5.776 ( -0.853 1.722 2.660) 3.281 5.776 ( 0.853 1.722 2.660) 3.281 5.883 ( -0.321 -0.818 0.697) 1.121 5.883 ( 0.321 -0.818 0.697) 1.121 6.342 ( -5.019 -1.852 2.850) 6.062 6.342 ( 5.019 -1.852 2.850) 6.062 6.441 ( -0.376 3.496 0.161) 3.520 6.441 ( 0.376 3.496 0.161) 3.520 6.552 ( -0.909 -5.417 0.120) 5.494 6.552 ( 0.909 -5.417 0.120) 5.494 6.660 ( -8.018 -11.332 -1.709) 13.987 6.660 ( 8.018 -11.332 -1.709) 13.987 6.851 ( -5.379 -0.765 -0.556) 5.462 6.851 ( 5.379 -0.765 -0.556) 5.462 6.886 ( -3.518 -1.159 -0.039) 3.704 6.886 ( 3.518 -1.159 -0.039) 3.704 8.613 ( -3.194 -3.745 5.765) 7.580 8.613 ( 3.194 -3.745 5.765) 7.580 8.913 ( -3.314 -4.202 -6.317) 8.279 8.913 ( 3.314 -4.202 -6.317) 8.279 9.097 ( -1.635 9.099 2.670) 9.623 9.097 ( 1.635 9.099 2.670) 9.623 9.221 ( -3.188 11.838 -2.131) 12.443 9.221 ( 3.188 11.838 -2.131) 12.443 9.928 ( -2.858 -11.416 2.254) 11.983 9.928 ( 2.858 -11.416 2.254) 11.983 10.091 ( -0.861 -11.371 -2.027) 11.582 10.091 ( 0.861 -11.371 -2.027) 11.582 ======================= Grid point 80 (31/63) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( 0.000 26.902 -0.959) 26.919 1.804 ( 0.000 25.003 2.000) 25.083 1.947 ( 0.000 14.526 -4.462) 15.196 2.064 ( 0.000 16.989 -6.251) 18.102 2.231 ( 0.000 11.606 2.030) 11.782 2.283 ( 0.000 4.929 1.184) 5.069 2.335 ( 0.000 6.849 3.382) 7.638 2.414 ( 0.000 1.044 6.863) 6.942 2.504 ( 0.000 5.246 -5.484) 7.589 2.571 ( 0.000 7.526 2.555) 7.948 2.598 ( 0.000 6.019 -1.052) 6.110 2.695 ( 0.000 6.721 -1.672) 6.926 2.817 ( 0.000 11.284 7.503) 13.550 2.834 ( 0.000 9.566 -3.412) 10.156 2.892 ( 0.000 -0.731 -7.211) 7.248 2.950 ( 0.000 27.712 6.287) 28.416 3.219 ( 0.000 5.697 2.496) 6.220 3.364 ( 0.000 1.646 -3.427) 3.802 3.422 ( 0.000 4.458 -1.884) 4.840 3.527 ( 0.000 4.951 1.913) 5.308 3.559 ( 0.000 3.690 2.260) 4.327 3.610 ( 0.000 10.431 -4.559) 11.384 3.674 ( 0.000 0.819 -6.588) 6.638 3.723 ( 0.000 4.695 1.040) 4.809 3.730 ( 0.000 2.615 -3.173) 4.112 3.804 ( 0.000 6.906 -1.402) 7.047 3.953 ( 0.000 -7.019 5.591) 8.974 4.005 ( 0.000 0.072 4.023) 4.024 4.020 ( 0.000 3.168 6.226) 6.986 4.172 ( 0.000 -0.389 2.856) 2.882 4.233 ( 0.000 -0.384 -1.062) 1.129 4.304 ( 0.000 5.652 2.878) 6.343 4.322 ( 0.000 5.302 0.352) 5.314 4.327 ( 0.000 0.182 3.908) 3.913 4.379 ( 0.000 5.077 -4.787) 6.978 4.450 ( 0.000 3.295 1.267) 3.531 4.468 ( 0.000 3.593 -0.898) 3.703 4.510 ( 0.000 1.654 -3.734) 4.084 4.541 ( 0.000 1.947 -0.904) 2.146 4.548 ( 0.000 3.127 -0.268) 3.138 4.692 ( 0.000 1.761 0.616) 1.866 4.878 ( 0.000 3.405 -7.584) 8.314 5.074 ( 0.000 6.542 1.419) 6.694 5.086 ( 0.000 7.087 -0.284) 7.093 5.205 ( 0.000 -5.986 -1.847) 6.264 5.211 ( 0.000 -0.146 -1.475) 1.482 5.293 ( 0.000 0.878 -0.147) 0.890 5.299 ( 0.000 3.275 -0.476) 3.310 5.307 ( 0.000 -0.233 2.397) 2.408 5.330 ( 0.000 0.381 -1.062) 1.128 5.462 ( 0.000 0.386 -6.378) 6.390 5.492 ( 0.000 0.200 -4.046) 4.051 5.509 ( 0.000 -0.689 6.202) 6.240 5.608 ( 0.000 -2.498 1.725) 3.035 5.676 ( 0.000 -0.404 -0.525) 0.662 5.712 ( 0.000 5.370 -1.521) 5.581 5.793 ( 0.000 0.395 4.717) 4.734 5.844 ( 0.000 2.508 7.881) 8.270 5.915 ( 0.000 -0.525 -0.238) 0.576 6.030 ( 0.000 1.081 -2.666) 2.877 6.097 ( 0.000 0.918 -0.646) 1.122 6.152 ( 0.000 0.821 -1.971) 2.135 6.236 ( 0.000 -5.311 2.634) 5.929 6.319 ( 0.000 -9.730 -0.091) 9.731 6.383 ( 0.000 -5.830 1.492) 6.018 6.430 ( 0.000 -4.048 -0.956) 4.159 6.519 ( 0.000 2.102 0.391) 2.138 6.609 ( 0.000 -4.941 -3.711) 6.180 6.746 ( 0.000 -2.758 2.187) 3.519 6.791 ( 0.000 -3.900 -0.591) 3.945 7.049 ( 0.000 0.726 1.343) 1.527 7.130 ( 0.000 -4.418 -2.035) 4.864 8.445 ( 0.000 -3.948 4.154) 5.731 8.648 ( 0.000 -7.975 -4.318) 9.069 8.651 ( 0.000 -2.050 5.295) 5.678 8.901 ( 0.000 -5.889 -5.484) 8.047 9.244 ( 0.000 5.346 1.536) 5.562 9.288 ( 0.000 6.722 0.624) 6.751 9.404 ( 0.000 5.566 0.585) 5.597 9.485 ( 0.000 4.484 -2.399) 5.086 9.603 ( 0.000 -8.967 5.045) 10.289 9.821 ( 0.000 -6.699 1.503) 6.866 9.842 ( 0.000 -9.233 -4.751) 10.383 9.886 ( 0.000 -7.962 -1.215) 8.054 ======================= Grid point 81 (32/63) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.754 ( -1.539 23.770 1.903) 23.896 1.863 ( 2.939 24.304 0.704) 24.491 1.971 ( -3.158 12.066 -4.552) 13.277 2.000 ( -1.586 11.852 1.732) 12.082 2.088 ( -5.498 13.255 -0.570) 14.361 2.188 ( -3.678 11.540 0.205) 12.114 2.274 ( -5.369 12.350 0.147) 13.468 2.418 ( -9.916 3.511 -3.379) 11.048 2.486 ( 1.843 6.472 -0.744) 6.771 2.545 ( -1.947 5.955 -5.197) 8.140 2.642 ( 3.160 5.996 1.099) 6.866 2.731 ( -0.969 6.759 -0.525) 6.849 2.786 ( 9.481 5.284 4.555) 11.771 2.947 ( 8.101 11.574 5.316) 15.094 3.042 ( 9.062 18.478 2.429) 20.723 3.135 ( 3.941 6.875 -0.899) 7.976 3.194 ( 3.678 4.172 0.104) 5.563 3.330 ( 0.010 3.194 -2.881) 4.301 3.430 ( -2.623 4.983 1.976) 5.968 3.516 ( 0.806 6.161 2.499) 6.697 3.526 ( -2.882 5.129 1.122) 5.989 3.629 ( 1.382 7.254 -2.881) 7.927 3.673 ( -1.322 2.931 -2.967) 4.375 3.689 ( 0.085 2.728 -2.915) 3.993 3.773 ( 1.877 4.528 -3.099) 5.799 3.796 ( -1.213 4.722 -2.117) 5.316 3.896 ( -3.771 -2.169 4.141) 6.006 3.957 ( -6.257 -2.099 1.158) 6.701 3.997 ( 0.489 3.153 5.432) 6.300 4.124 ( -4.022 1.930 2.084) 4.924 4.199 ( -1.568 2.026 -0.544) 2.619 4.268 ( -2.692 7.678 -0.389) 8.145 4.292 ( 1.349 0.507 4.728) 4.943 4.384 ( -0.056 0.537 1.908) 1.983 4.397 ( -1.584 0.434 0.478) 1.711 4.422 ( 1.267 5.575 -3.229) 6.566 4.473 ( -0.075 4.609 3.849) 6.005 4.524 ( 0.818 1.555 -2.418) 2.989 4.565 ( 3.196 0.055 -3.440) 4.696 4.604 ( 0.677 1.929 -1.794) 2.720 4.721 ( 3.381 3.043 -0.164) 4.551 4.883 ( 0.102 5.446 -6.662) 8.606 5.002 ( -5.322 4.800 2.686) 7.654 5.036 ( -3.636 5.528 0.723) 6.656 5.127 ( -1.941 0.099 0.751) 2.084 5.231 ( 0.099 -1.649 -4.595) 4.883 5.243 ( -1.902 2.302 2.554) 3.929 5.287 ( -1.276 -2.195 -2.492) 3.557 5.332 ( 2.051 -0.490 0.320) 2.133 5.382 ( 3.345 -1.186 -1.284) 3.775 5.441 ( -1.953 -2.398 -4.565) 5.514 5.522 ( 2.030 1.318 -4.420) 5.039 5.585 ( 1.397 -1.652 4.954) 5.406 5.624 ( 3.462 0.881 2.872) 4.584 5.684 ( -2.063 3.194 2.249) 4.417 5.697 ( 0.865 2.245 -0.928) 2.579 5.810 ( 0.768 0.229 1.714) 1.892 5.879 ( 3.722 3.605 4.242) 6.696 5.893 ( -2.931 1.681 0.282) 3.391 5.934 ( -5.559 1.570 -1.969) 6.103 6.154 ( 5.621 -5.172 -0.956) 7.698 6.172 ( 2.919 -2.771 -0.843) 4.112 6.317 ( 6.352 -6.966 3.213) 9.959 6.344 ( -0.987 -6.499 0.860) 6.629 6.447 ( 3.146 -3.776 1.652) 5.185 6.477 ( 4.919 -3.815 -0.805) 6.277 6.543 ( -3.473 -4.687 -1.427) 6.005 6.566 ( 1.183 0.366 -3.605) 3.812 6.722 ( 0.186 -1.142 2.966) 3.183 6.803 ( 1.113 -2.324 -1.292) 2.882 6.994 ( -4.990 0.467 0.841) 5.082 7.049 ( -7.335 -3.268 -1.430) 8.156 8.474 ( 2.668 -3.612 4.254) 6.185 8.617 ( -2.759 -2.402 4.304) 5.649 8.691 ( 3.482 -7.613 -3.738) 9.168 8.867 ( -3.172 -6.287 -5.357) 8.847 9.252 ( 0.766 5.667 1.616) 5.942 9.285 ( -0.381 6.631 1.097) 6.732 9.401 ( -0.131 5.609 0.176) 5.613 9.449 ( -2.391 4.249 -1.016) 4.981 9.651 ( 3.583 -7.623 3.416) 9.089 9.791 ( -2.446 -6.280 1.285) 6.861 9.854 ( 0.711 -9.891 -3.714) 10.590 9.881 ( -0.458 -8.596 -1.684) 8.771 ======================= Grid point 82 (33/63) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.784 ( -5.192 17.350 3.835) 18.512 1.784 ( 5.192 17.350 3.835) 18.512 1.982 ( -5.257 17.992 0.582) 18.753 1.982 ( 5.257 17.992 0.582) 18.753 2.107 ( -5.839 11.822 -2.108) 13.353 2.107 ( 5.839 11.822 -2.108) 13.353 2.235 ( -4.191 10.231 -6.470) 12.810 2.235 ( 4.191 10.231 -6.470) 12.810 2.519 ( -1.218 7.093 -0.094) 7.197 2.519 ( 1.218 7.093 -0.094) 7.197 2.704 ( -1.909 4.969 0.921) 5.402 2.704 ( 1.909 4.969 0.921) 5.402 2.949 ( -6.288 7.742 1.259) 10.053 2.949 ( 6.288 7.742 1.259) 10.053 3.184 ( -3.656 11.678 -0.808) 12.263 3.184 ( 3.656 11.678 -0.808) 12.263 3.285 ( -9.793 3.446 6.531) 12.265 3.285 ( 9.793 3.446 6.531) 12.265 3.445 ( -5.567 7.351 0.085) 9.222 3.445 ( 5.567 7.351 0.085) 9.222 3.582 ( -4.612 6.932 -0.833) 8.368 3.582 ( 4.612 6.932 -0.833) 8.368 3.711 ( -3.857 3.573 -2.773) 5.944 3.711 ( 3.857 3.573 -2.773) 5.944 3.752 ( -4.155 0.739 -0.407) 4.240 3.752 ( 4.155 0.739 -0.407) 4.240 3.866 ( -1.349 0.748 -1.213) 1.962 3.866 ( 1.349 0.748 -1.213) 1.962 4.041 ( -3.526 1.558 2.862) 4.801 4.041 ( 3.526 1.558 2.862) 4.801 4.206 ( -2.337 7.618 -0.448) 7.981 4.206 ( 2.337 7.618 -0.448) 7.981 4.343 ( -2.745 -0.524 2.568) 3.795 4.343 ( 2.745 -0.524 2.568) 3.795 4.396 ( -1.513 1.001 1.078) 2.110 4.396 ( 1.513 1.001 1.078) 2.110 4.515 ( -2.644 4.145 0.502) 4.942 4.515 ( 2.644 4.145 0.502) 4.942 4.600 ( -0.593 0.723 -4.656) 4.749 4.600 ( 0.593 0.723 -4.656) 4.749 4.811 ( -5.114 4.532 0.154) 6.834 4.811 ( 5.114 4.532 0.154) 6.834 4.981 ( -1.602 3.950 0.196) 4.267 4.981 ( 1.602 3.950 0.196) 4.267 5.156 ( -3.974 1.819 1.312) 4.564 5.156 ( 3.974 1.819 1.312) 4.564 5.259 ( -1.332 -1.489 -3.597) 4.115 5.259 ( 1.332 -1.489 -3.597) 4.115 5.384 ( -2.861 -2.333 -3.183) 4.874 5.384 ( 2.861 -2.333 -3.183) 4.874 5.499 ( -6.167 -1.393 -0.526) 6.344 5.499 ( 6.167 -1.393 -0.526) 6.344 5.596 ( -3.735 1.292 2.314) 4.580 5.596 ( 3.735 1.292 2.314) 4.580 5.711 ( -1.240 1.111 -0.691) 1.802 5.711 ( 1.240 1.111 -0.691) 1.802 5.818 ( -3.032 2.045 2.984) 4.720 5.818 ( 3.032 2.045 2.984) 4.720 5.914 ( -0.902 4.107 -0.133) 4.207 5.914 ( 0.902 4.107 -0.133) 4.207 6.246 ( -3.241 -7.339 0.344) 8.030 6.246 ( 3.241 -7.339 0.344) 8.030 6.346 ( -5.379 -9.301 -0.198) 10.746 6.346 ( 5.379 -9.301 -0.198) 10.746 6.480 ( -1.087 -0.629 1.270) 1.786 6.480 ( 1.087 -0.629 1.270) 1.786 6.550 ( -2.391 -2.357 -0.548) 3.402 6.550 ( 2.391 -2.357 -0.548) 3.402 6.838 ( -5.598 -1.151 -0.866) 5.780 6.838 ( 5.598 -1.151 -0.866) 5.780 6.887 ( -2.647 -0.144 0.153) 2.656 6.887 ( 2.647 -0.144 0.153) 2.656 8.545 ( -3.823 -2.876 4.450) 6.534 8.545 ( 3.823 -2.876 4.450) 6.534 8.781 ( -4.741 -7.099 -4.809) 9.798 8.781 ( 4.741 -7.099 -4.809) 9.798 9.271 ( -0.904 6.264 1.657) 6.542 9.271 ( 0.904 6.264 1.657) 6.542 9.410 ( -1.178 5.233 -0.423) 5.381 9.410 ( 1.178 5.233 -0.423) 5.381 9.728 ( -3.564 -6.667 2.222) 7.880 9.728 ( 3.564 -6.667 2.222) 7.880 9.869 ( -0.706 -9.712 -2.751) 10.119 9.869 ( 0.706 -9.712 -2.751) 10.119 ======================= Grid point 85 (34/63) ======================= q-point: ( 0.00 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.185 ( 0.000 13.783 0.318) 13.787 2.300 ( 0.000 18.082 -1.640) 18.156 2.321 ( 0.000 17.274 2.064) 17.397 2.324 ( 0.000 10.591 -1.718) 10.729 2.405 ( 0.000 7.136 1.333) 7.259 2.447 ( 0.000 13.365 -0.661) 13.382 2.463 ( 0.000 7.421 1.421) 7.556 2.548 ( 0.000 12.744 3.980) 13.351 2.602 ( 0.000 4.984 -4.729) 6.870 2.693 ( 0.000 4.028 1.140) 4.186 2.724 ( 0.000 2.820 -2.443) 3.731 2.808 ( 0.000 7.842 -4.338) 8.962 2.905 ( 0.000 3.383 -1.829) 3.846 2.938 ( 0.000 2.194 -0.836) 2.348 3.006 ( 0.000 7.623 6.985) 10.339 3.263 ( 0.000 5.433 -4.780) 7.236 3.350 ( 0.000 5.541 1.606) 5.769 3.448 ( 0.000 4.191 3.351) 5.366 3.472 ( 0.000 0.366 -4.177) 4.193 3.544 ( 0.000 -2.161 4.206) 4.729 3.694 ( 0.000 0.860 -4.378) 4.461 3.732 ( 0.000 5.553 3.507) 6.567 3.759 ( 0.000 -3.603 -0.671) 3.665 3.774 ( 0.000 9.007 0.821) 9.045 3.807 ( 0.000 3.026 1.026) 3.196 3.865 ( 0.000 1.665 0.800) 1.848 3.890 ( 0.000 2.131 -0.571) 2.207 3.958 ( 0.000 -2.319 -2.786) 3.625 4.089 ( 0.000 5.029 4.221) 6.566 4.181 ( 0.000 3.183 3.232) 4.537 4.277 ( 0.000 5.853 -2.274) 6.279 4.310 ( 0.000 -1.529 -1.202) 1.944 4.327 ( 0.000 0.702 3.416) 3.488 4.389 ( 0.000 1.387 4.590) 4.795 4.445 ( 0.000 -0.719 -0.036) 0.720 4.518 ( 0.000 0.415 -3.971) 3.992 4.543 ( 0.000 2.909 -2.197) 3.645 4.572 ( 0.000 0.196 -2.504) 2.512 4.613 ( 0.000 4.527 2.940) 5.397 4.635 ( 0.000 4.853 -0.648) 4.896 4.725 ( 0.000 2.206 0.489) 2.259 4.937 ( 0.000 1.983 -7.150) 7.420 5.068 ( 0.000 -5.575 1.476) 5.768 5.113 ( 0.000 1.447 -0.678) 1.598 5.198 ( 0.000 4.427 1.758) 4.763 5.242 ( 0.000 -3.534 -0.760) 3.615 5.292 ( 0.000 -2.717 -1.955) 3.347 5.328 ( 0.000 0.738 -2.627) 2.729 5.357 ( 0.000 0.506 -1.876) 1.943 5.370 ( 0.000 6.416 3.336) 7.231 5.434 ( 0.000 3.382 -0.688) 3.451 5.484 ( 0.000 -0.425 -0.737) 0.851 5.540 ( 0.000 2.810 1.860) 3.370 5.607 ( 0.000 3.072 1.045) 3.245 5.714 ( 0.000 1.860 2.188) 2.872 5.801 ( 0.000 2.428 1.081) 2.658 5.839 ( 0.000 6.453 -3.197) 7.202 5.856 ( 0.000 -6.208 -1.926) 6.500 5.925 ( 0.000 4.773 4.964) 6.886 5.976 ( 0.000 -3.338 3.536) 4.863 6.079 ( 0.000 -5.069 -1.554) 5.302 6.107 ( 0.000 -2.900 -1.943) 3.491 6.206 ( 0.000 1.565 1.159) 1.947 6.229 ( 0.000 3.450 -1.021) 3.598 6.280 ( 0.000 -5.006 2.857) 5.764 6.378 ( 0.000 -2.233 -0.383) 2.265 6.516 ( 0.000 -3.103 -1.081) 3.286 6.549 ( 0.000 -2.310 -4.316) 4.896 6.707 ( 0.000 -2.155 2.118) 3.022 6.722 ( 0.000 -2.720 0.349) 2.742 7.006 ( 0.000 -7.034 0.059) 7.035 7.018 ( 0.000 -3.263 -0.392) 3.286 8.383 ( 0.000 -2.215 2.319) 3.207 8.508 ( 0.000 -5.809 -2.968) 6.523 8.628 ( 0.000 -0.250 4.006) 4.014 8.796 ( 0.000 -4.442 -2.982) 5.350 9.261 ( 0.000 -2.949 1.128) 3.157 9.304 ( 0.000 -4.216 0.146) 4.218 9.357 ( 0.000 -7.036 3.559) 7.885 9.515 ( 0.000 -3.145 -1.985) 3.719 9.561 ( 0.000 3.650 2.045) 4.184 9.682 ( 0.000 -3.778 -3.274) 5.000 9.818 ( 0.000 3.990 -0.268) 3.999 9.835 ( 0.000 1.321 -0.946) 1.625 ======================= Grid point 86 (35/63) ======================= q-point: ( 0.25 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.162 ( -5.635 9.987 3.266) 11.923 2.191 ( -2.188 16.446 -1.825) 16.691 2.249 ( -1.265 15.347 -1.111) 15.439 2.348 ( 0.429 19.931 0.636) 19.946 2.363 ( -4.589 11.898 -0.824) 12.778 2.413 ( -0.191 10.743 -1.387) 10.833 2.504 ( -5.683 8.197 -0.603) 9.993 2.530 ( -3.107 9.746 -0.462) 10.239 2.609 ( 3.414 6.198 0.547) 7.097 2.670 ( 0.895 6.589 -1.958) 6.932 2.795 ( 1.416 9.108 -1.743) 9.381 2.818 ( 2.651 2.636 0.407) 3.761 2.885 ( 5.385 6.076 3.270) 8.753 3.107 ( 8.023 5.872 6.327) 11.784 3.139 ( 9.670 -2.486 -6.358) 11.837 3.233 ( -2.558 4.450 -2.768) 5.832 3.340 ( -0.972 5.471 1.660) 5.800 3.400 ( 0.541 2.510 -2.662) 3.698 3.495 ( -2.138 1.670 4.614) 5.353 3.549 ( 2.271 -2.476 1.149) 3.551 3.652 ( -3.301 1.990 1.361) 4.088 3.708 ( -1.793 -2.170 -0.932) 2.965 3.735 ( -1.271 -1.254 -1.603) 2.399 3.787 ( -0.927 4.144 0.351) 4.261 3.807 ( 0.454 6.138 -3.325) 6.996 3.867 ( -5.585 -0.138 -0.466) 5.606 3.923 ( 2.749 5.117 0.679) 5.848 3.929 ( 2.116 3.062 0.957) 3.843 4.097 ( -0.570 8.245 3.137) 8.840 4.169 ( -1.743 2.425 3.746) 4.791 4.222 ( -0.502 1.089 -0.400) 1.265 4.295 ( 0.131 0.647 0.555) 0.863 4.327 ( -3.326 0.644 0.831) 3.488 4.376 ( -2.789 -0.616 1.737) 3.343 4.419 ( 0.409 0.886 -0.799) 1.261 4.503 ( -4.635 -1.794 -2.076) 5.387 4.526 ( 0.817 -1.523 -0.553) 1.814 4.568 ( 1.267 4.367 0.510) 4.575 4.627 ( 1.566 3.688 -1.077) 4.149 4.671 ( 1.590 4.863 -1.324) 5.285 4.776 ( 4.657 2.189 0.680) 5.191 4.964 ( 3.718 2.127 -6.412) 7.711 5.049 ( -3.493 1.711 2.723) 4.748 5.092 ( -3.968 0.436 2.931) 4.952 5.200 ( 4.465 0.751 -1.724) 4.845 5.239 ( -1.200 -0.745 -0.152) 1.421 5.273 ( -5.880 8.837 -2.412) 10.885 5.325 ( 0.255 2.952 0.583) 3.020 5.331 ( 1.472 -2.011 0.266) 2.506 5.365 ( 0.525 1.207 -0.897) 1.592 5.408 ( -2.179 3.519 -3.626) 5.503 5.519 ( 2.279 -2.051 -4.034) 5.067 5.567 ( 1.369 0.265 3.390) 3.666 5.617 ( 0.241 0.186 2.475) 2.494 5.694 ( -3.017 -2.084 4.325) 5.670 5.772 ( 2.220 5.613 1.093) 6.134 5.834 ( -5.093 -1.307 -1.765) 5.546 5.902 ( 2.906 2.193 -3.180) 4.834 5.938 ( 0.991 1.229 1.993) 2.542 5.988 ( 2.944 3.679 0.390) 4.728 6.034 ( 0.867 -4.848 0.702) 4.974 6.158 ( -0.327 -0.964 -2.679) 2.866 6.192 ( 0.983 -2.259 3.466) 4.252 6.247 ( 1.601 -2.651 0.560) 3.147 6.374 ( 4.785 -3.254 1.424) 5.959 6.410 ( 2.957 -3.118 0.161) 4.300 6.482 ( -2.789 -3.901 -1.047) 4.909 6.545 ( -0.662 -2.915 -4.132) 5.100 6.706 ( 1.557 -1.039 2.717) 3.300 6.761 ( 3.265 -1.936 -0.641) 3.849 6.943 ( -5.419 -5.296 0.627) 7.603 6.974 ( -4.250 -3.173 -0.714) 5.351 8.418 ( 3.282 -1.881 2.520) 4.545 8.550 ( 3.508 -5.306 -2.915) 6.996 8.594 ( -2.887 -0.872 3.610) 4.704 8.755 ( -3.764 -4.731 -3.051) 6.771 9.273 ( 1.035 -3.031 1.364) 3.481 9.307 ( 0.034 -3.487 1.147) 3.670 9.362 ( 0.829 -6.684 2.013) 7.029 9.462 ( -3.199 -2.525 -0.385) 4.094 9.624 ( 4.128 2.447 0.363) 4.813 9.703 ( 1.871 -2.834 -2.734) 4.360 9.789 ( -2.678 3.615 -0.138) 4.501 9.812 ( -2.117 0.766 -1.079) 2.496 ======================= Grid point 87 (36/63) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.123 ( -1.956 16.082 0.945) 16.228 2.123 ( 1.956 16.082 0.945) 16.228 2.282 ( -2.975 11.248 -1.633) 11.749 2.282 ( 2.975 11.248 -1.633) 11.749 2.380 ( -3.262 14.477 0.833) 14.863 2.380 ( 3.262 14.477 0.833) 14.863 2.458 ( -2.566 11.187 -2.726) 11.797 2.458 ( 2.566 11.187 -2.726) 11.797 2.664 ( -1.656 7.413 1.066) 7.670 2.664 ( 1.656 7.413 1.066) 7.670 2.816 ( -0.812 6.567 1.090) 6.706 2.816 ( 0.812 6.567 1.090) 6.706 3.068 ( -8.277 4.854 -2.356) 9.881 3.068 ( 8.277 4.854 -2.356) 9.881 3.272 ( -3.308 1.452 -2.352) 4.311 3.272 ( 3.308 1.452 -2.352) 4.311 3.362 ( -8.897 3.083 5.922) 11.124 3.362 ( 8.897 3.083 5.922) 11.124 3.529 ( -7.836 -0.465 1.598) 8.011 3.529 ( 7.836 -0.465 1.598) 8.011 3.663 ( -6.926 -2.587 -1.070) 7.470 3.663 ( 6.926 -2.587 -1.070) 7.470 3.726 ( -0.314 -3.725 -1.745) 4.126 3.726 ( 0.314 -3.725 -1.745) 4.126 3.788 ( -1.565 7.760 -2.086) 8.186 3.788 ( 1.565 7.760 -2.086) 8.186 3.964 ( -0.157 5.211 0.623) 5.251 3.964 ( 0.157 5.211 0.623) 5.251 4.098 ( -2.680 5.453 3.315) 6.921 4.098 ( 2.680 5.453 3.315) 6.921 4.275 ( -2.430 0.618 1.333) 2.840 4.275 ( 2.430 0.618 1.333) 2.840 4.329 ( -0.892 0.238 -1.238) 1.544 4.329 ( 0.892 0.238 -1.238) 1.544 4.408 ( -1.272 -1.440 -1.440) 2.401 4.408 ( 1.272 -1.440 -1.440) 2.401 4.572 ( -1.631 2.576 2.267) 3.799 4.572 ( 1.631 2.576 2.267) 3.799 4.671 ( -1.676 3.839 -2.268) 4.763 4.671 ( 1.676 3.839 -2.268) 4.763 4.890 ( -6.800 2.053 2.807) 7.638 4.890 ( 6.800 2.053 2.807) 7.638 5.094 ( -6.406 5.110 -3.505) 8.913 5.094 ( 6.406 5.110 -3.505) 8.913 5.151 ( -2.104 0.864 1.661) 2.817 5.151 ( 2.104 0.864 1.661) 2.817 5.323 ( -1.848 6.951 -2.632) 7.659 5.323 ( 1.848 6.951 -2.632) 7.659 5.341 ( -2.244 -1.339 -2.475) 3.599 5.341 ( 2.244 -1.339 -2.475) 3.599 5.465 ( -6.546 -1.806 -0.596) 6.816 5.465 ( 6.546 -1.806 -0.596) 6.816 5.599 ( -2.268 -0.011 5.028) 5.515 5.599 ( 2.268 -0.011 5.028) 5.515 5.711 ( -4.274 -1.067 -1.564) 4.674 5.711 ( 4.274 -1.067 -1.564) 4.674 5.862 ( -4.238 2.738 0.703) 5.094 5.862 ( 4.238 2.738 0.703) 5.094 6.001 ( -2.567 2.658 -1.064) 3.845 6.001 ( 2.567 2.658 -1.064) 3.845 6.108 ( -4.443 -3.424 -0.634) 5.645 6.108 ( 4.443 -3.424 -0.634) 5.645 6.237 ( -2.262 -3.166 2.025) 4.386 6.237 ( 2.262 -3.166 2.025) 4.386 6.434 ( -1.468 -3.862 0.677) 4.187 6.434 ( 1.468 -3.862 0.677) 4.187 6.491 ( -3.717 -4.096 -1.535) 5.740 6.491 ( 3.717 -4.096 -1.535) 5.740 6.801 ( -5.875 -2.230 0.825) 6.338 6.801 ( 5.875 -2.230 0.825) 6.338 6.865 ( -4.890 -1.973 -0.507) 5.298 6.865 ( 4.890 -1.973 -0.507) 5.298 8.504 ( -4.575 -1.147 2.989) 5.584 8.504 ( 4.575 -1.147 2.989) 5.584 8.655 ( -5.391 -5.280 -3.011) 8.124 8.655 ( 5.391 -5.280 -3.011) 8.124 9.296 ( -1.005 -3.238 1.869) 3.871 9.296 ( 1.005 -3.238 1.869) 3.871 9.399 ( -2.629 -4.509 0.179) 5.222 9.399 ( 2.629 -4.509 0.179) 5.222 9.711 ( -3.908 2.778 -0.334) 4.806 9.711 ( 3.908 2.778 -0.334) 4.806 9.758 ( -2.571 -0.690 -1.369) 2.993 9.758 ( 2.571 -0.690 -1.369) 2.993 ======================= Grid point 90 (37/63) ======================= q-point: ( 0.00 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.342 ( 0.000 3.509 3.315) 4.827 2.386 ( 0.000 2.009 1.866) 2.742 2.531 ( 0.000 9.012 -1.858) 9.202 2.584 ( 0.000 4.797 -1.385) 4.993 2.607 ( 0.000 2.522 -6.064) 6.568 2.652 ( 0.000 5.942 -2.313) 6.376 2.663 ( 0.000 10.331 2.031) 10.529 2.731 ( 0.000 2.576 1.804) 3.145 2.750 ( 0.000 5.583 -0.870) 5.651 2.775 ( 0.000 8.873 -3.339) 9.481 2.839 ( 0.000 13.234 2.102) 13.400 2.907 ( 0.000 3.050 -0.036) 3.050 3.029 ( 0.000 7.978 1.361) 8.093 3.037 ( 0.000 6.817 -0.811) 6.865 3.154 ( 0.000 7.456 2.792) 7.962 3.317 ( 0.000 0.409 -3.738) 3.760 3.401 ( 0.000 -1.492 1.131) 1.872 3.406 ( 0.000 -5.964 -2.646) 6.524 3.497 ( 0.000 1.074 2.464) 2.687 3.531 ( 0.000 1.031 3.188) 3.350 3.604 ( 0.000 -2.312 5.555) 6.017 3.664 ( 0.000 -5.355 -3.659) 6.486 3.735 ( 0.000 -6.083 -2.578) 6.606 3.834 ( 0.000 -0.553 -1.391) 1.497 3.866 ( 0.000 -2.818 2.512) 3.775 3.894 ( 0.000 4.548 1.102) 4.679 4.009 ( 0.000 9.210 -0.291) 9.214 4.010 ( 0.000 6.085 -1.815) 6.350 4.188 ( 0.000 4.649 3.124) 5.601 4.257 ( 0.000 -3.276 -0.566) 3.325 4.296 ( 0.000 2.592 0.426) 2.627 4.343 ( 0.000 2.070 0.252) 2.086 4.346 ( 0.000 -2.533 -1.545) 2.967 4.381 ( 0.000 -0.829 3.179) 3.285 4.456 ( 0.000 0.405 -0.607) 0.730 4.468 ( 0.000 -2.697 -5.015) 5.694 4.552 ( 0.000 -1.489 -1.810) 2.344 4.555 ( 0.000 -0.530 -1.236) 1.345 4.652 ( 0.000 0.088 6.427) 6.427 4.674 ( 0.000 0.243 4.666) 4.672 4.803 ( 0.000 4.550 -0.749) 4.611 4.940 ( 0.000 -1.334 -5.119) 5.290 5.033 ( 0.000 2.181 0.583) 2.258 5.136 ( 0.000 -4.739 -2.444) 5.332 5.196 ( 0.000 4.319 -0.464) 4.344 5.223 ( 0.000 -2.163 -0.668) 2.264 5.228 ( 0.000 -1.381 -1.653) 2.154 5.312 ( 0.000 -1.343 -3.868) 4.094 5.393 ( 0.000 3.299 1.892) 3.803 5.459 ( 0.000 2.911 3.029) 4.201 5.490 ( 0.000 1.090 2.626) 2.843 5.522 ( 0.000 1.873 -2.683) 3.272 5.657 ( 0.000 8.046 2.271) 8.361 5.679 ( 0.000 -0.521 1.548) 1.634 5.691 ( 0.000 -3.105 2.696) 4.112 5.744 ( 0.000 0.312 -0.120) 0.334 5.890 ( 0.000 3.943 -1.753) 4.315 5.926 ( 0.000 1.962 -2.271) 3.001 6.004 ( 0.000 4.201 1.393) 4.426 6.008 ( 0.000 0.585 -0.347) 0.681 6.050 ( 0.000 6.755 0.077) 6.755 6.055 ( 0.000 -2.011 -1.624) 2.585 6.181 ( 0.000 -4.420 4.969) 6.650 6.271 ( 0.000 3.425 -0.087) 3.426 6.287 ( 0.000 1.770 -1.184) 2.129 6.323 ( 0.000 -2.914 0.026) 2.914 6.410 ( 0.000 -6.498 -0.665) 6.531 6.470 ( 0.000 -6.667 -5.320) 8.529 6.657 ( 0.000 -1.938 2.346) 3.043 6.680 ( 0.000 -1.812 0.421) 1.860 6.897 ( 0.000 -2.954 0.943) 3.101 6.942 ( 0.000 -3.756 -0.912) 3.865 8.358 ( 0.000 -0.308 0.737) 0.799 8.417 ( 0.000 -3.406 -1.762) 3.835 8.638 ( 0.000 1.155 2.755) 2.987 8.722 ( 0.000 -3.044 -0.664) 3.115 9.183 ( 0.000 -3.589 0.523) 3.627 9.198 ( 0.000 -4.822 0.093) 4.823 9.270 ( 0.000 -1.236 2.758) 3.022 9.395 ( 0.000 -6.475 -2.105) 6.808 9.636 ( 0.000 2.992 0.917) 3.129 9.673 ( 0.000 0.627 -0.653) 0.905 9.883 ( 0.000 2.560 -0.791) 2.679 9.893 ( 0.000 2.657 -1.087) 2.871 ======================= Grid point 91 (38/63) ======================= q-point: ( 0.25 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.330 ( 0.748 7.240 2.078) 7.569 2.405 ( 1.651 4.930 2.001) 5.571 2.478 ( -3.465 6.595 -3.907) 8.412 2.551 ( -4.018 7.450 -1.413) 8.582 2.599 ( -3.146 5.275 0.513) 6.164 2.618 ( 1.346 5.190 -3.039) 6.163 2.664 ( -3.804 7.946 1.490) 8.935 2.701 ( -3.526 5.485 0.898) 6.582 2.763 ( 5.264 9.318 0.580) 10.718 2.815 ( 2.355 8.281 -2.244) 8.897 2.902 ( 2.381 7.494 -1.177) 7.951 2.959 ( 3.907 4.964 -2.331) 6.734 3.043 ( 2.427 8.719 1.404) 9.158 3.113 ( 7.936 1.990 -0.971) 8.239 3.197 ( 4.185 3.543 3.244) 6.371 3.296 ( -2.833 1.229 -3.665) 4.792 3.383 ( -1.602 -2.479 -1.536) 3.327 3.409 ( 1.652 -1.901 1.079) 2.739 3.504 ( -0.933 0.043 3.462) 3.586 3.522 ( 0.785 -0.198 2.218) 2.361 3.574 ( -2.663 -1.535 6.008) 6.748 3.640 ( -1.735 -4.234 -2.838) 5.384 3.695 ( -4.096 -5.412 -2.121) 7.111 3.763 ( -6.734 -2.433 -0.769) 7.201 3.870 ( 0.777 0.378 0.640) 1.075 3.920 ( 1.381 2.892 0.148) 3.208 3.999 ( -1.222 4.042 0.386) 4.240 4.015 ( -1.015 2.118 -1.289) 2.679 4.201 ( 0.245 2.266 3.907) 4.523 4.242 ( -1.157 1.960 -0.629) 2.361 4.266 ( -1.614 3.334 -0.567) 3.747 4.299 ( 0.344 -1.647 0.107) 1.686 4.318 ( -2.143 1.801 1.633) 3.241 4.390 ( -6.587 -4.096 -2.467) 8.139 4.434 ( -2.982 2.541 -0.618) 3.966 4.457 ( 7.099 -1.216 0.748) 7.241 4.481 ( -4.120 0.134 -1.538) 4.400 4.586 ( 6.565 -2.014 -2.346) 7.257 4.678 ( -0.014 1.864 2.517) 3.133 4.740 ( 1.154 1.210 1.291) 2.113 4.796 ( 1.811 0.225 2.043) 2.739 4.943 ( 1.525 -3.207 -3.882) 5.262 5.074 ( -9.322 -0.113 1.574) 9.455 5.152 ( 2.001 2.457 -1.717) 3.604 5.181 ( 2.488 -0.089 0.029) 2.489 5.253 ( 5.911 3.183 -1.478) 6.874 5.271 ( 6.322 -1.283 2.046) 6.767 5.342 ( 0.396 1.207 -0.900) 1.556 5.411 ( 2.477 2.367 -0.707) 3.498 5.462 ( -0.978 -1.532 -1.666) 2.465 5.488 ( -2.504 6.481 0.310) 6.955 5.535 ( 1.302 4.441 -1.154) 4.770 5.586 ( -1.356 0.652 1.778) 2.329 5.622 ( -3.637 0.125 0.046) 3.639 5.700 ( -0.715 4.703 3.765) 6.067 5.786 ( -0.758 0.122 -1.166) 1.395 5.877 ( 0.183 2.578 -0.007) 2.584 5.944 ( 1.288 0.441 0.174) 1.373 5.954 ( -0.420 1.587 1.297) 2.092 6.024 ( 0.174 2.001 -2.826) 3.467 6.057 ( 1.673 4.134 -0.126) 4.461 6.119 ( 2.624 -1.638 -2.041) 3.705 6.154 ( -1.771 -2.809 3.941) 5.154 6.252 ( -1.269 1.581 -0.195) 2.037 6.324 ( 1.848 -1.575 0.504) 2.480 6.340 ( 1.374 -3.445 0.711) 3.777 6.381 ( -1.960 -5.251 -0.358) 5.617 6.443 ( -2.470 -7.345 -4.512) 8.967 6.684 ( 2.884 -0.694 2.185) 3.684 6.723 ( 3.685 -1.936 -0.122) 4.164 6.860 ( -3.377 -2.186 1.037) 4.155 6.906 ( -3.356 -3.336 -0.872) 4.812 8.399 ( 3.791 -0.083 0.962) 3.912 8.462 ( 4.113 -3.350 -1.686) 5.566 8.597 ( -3.773 0.912 2.393) 4.560 8.677 ( -4.096 -3.147 -0.920) 5.246 9.195 ( 1.192 -3.294 0.981) 3.637 9.225 ( 2.277 -4.393 -0.283) 4.956 9.260 ( -0.865 -1.946 2.545) 3.319 9.361 ( -2.870 -5.732 -1.414) 6.565 9.679 ( 3.747 2.514 0.286) 4.522 9.706 ( 2.934 1.046 -0.643) 3.181 9.851 ( -2.963 2.433 -0.667) 3.892 9.861 ( -2.921 2.453 -0.934) 3.927 ======================= Grid point 92 (39/63) ======================= q-point: (-0.50 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.391 ( -4.136 9.677 -0.137) 10.525 2.391 ( 4.136 9.677 -0.137) 10.525 2.467 ( -3.365 7.017 -0.218) 7.785 2.467 ( 3.365 7.017 -0.218) 7.785 2.576 ( -2.190 5.719 0.758) 6.171 2.576 ( 2.190 5.719 0.758) 6.171 2.654 ( -1.494 6.789 -0.988) 7.021 2.654 ( 1.494 6.789 -0.988) 7.021 2.823 ( -1.352 8.792 -0.223) 8.898 2.823 ( 1.352 8.792 -0.223) 8.898 2.961 ( -2.272 6.334 -2.118) 7.055 2.961 ( 2.272 6.334 -2.118) 7.055 3.160 ( -5.864 4.739 -1.991) 7.798 3.160 ( 5.864 4.739 -1.991) 7.798 3.292 ( -3.725 0.932 -2.679) 4.682 3.292 ( 3.725 0.932 -2.679) 4.682 3.397 ( -7.757 -0.495 5.381) 9.454 3.397 ( 7.757 -0.495 5.381) 9.454 3.488 ( -4.934 -2.514 4.680) 7.250 3.488 ( 4.934 -2.514 4.680) 7.250 3.589 ( -4.966 -3.953 0.772) 6.394 3.589 ( 4.966 -3.953 0.772) 6.394 3.635 ( -2.108 -3.714 -2.966) 5.199 3.635 ( 2.108 -3.714 -2.966) 5.199 3.907 ( -2.669 3.478 -1.399) 4.602 3.907 ( 2.669 3.478 -1.399) 4.602 3.981 ( -0.721 -1.826 1.169) 2.285 3.981 ( 0.721 -1.826 1.169) 2.285 4.206 ( -2.041 3.423 1.984) 4.451 4.206 ( 2.041 3.423 1.984) 4.451 4.284 ( -1.892 2.057 -0.445) 2.831 4.284 ( 1.892 2.057 -0.445) 2.831 4.339 ( -2.029 -2.793 -1.046) 3.608 4.339 ( 2.029 -2.793 -1.046) 3.608 4.401 ( -2.396 2.612 -2.013) 4.076 4.401 ( 2.396 2.612 -2.013) 4.076 4.603 ( -5.468 1.459 1.938) 5.982 4.603 ( 5.468 1.459 1.938) 5.982 4.714 ( -3.250 0.128 -2.402) 4.043 4.714 ( 3.250 0.128 -2.402) 4.043 4.884 ( -6.877 -0.717 4.039) 8.008 4.884 ( 6.877 -0.717 4.039) 8.008 5.037 ( -6.377 -5.392 -2.248) 8.648 5.037 ( 6.377 -5.392 -2.248) 8.648 5.332 ( -1.721 0.844 1.127) 2.223 5.332 ( 1.721 0.844 1.127) 2.223 5.353 ( -8.103 11.346 0.081) 13.943 5.353 ( 8.103 11.346 0.081) 13.943 5.410 ( -5.209 -2.865 0.742) 5.991 5.410 ( 5.209 -2.865 0.742) 5.991 5.473 ( -4.086 5.737 -3.208) 7.740 5.473 ( 4.086 5.737 -3.208) 7.740 5.633 ( -1.282 3.426 1.604) 3.994 5.633 ( 1.282 3.426 1.604) 3.994 5.695 ( -4.817 0.255 -1.034) 4.934 5.695 ( 4.817 0.255 -1.034) 4.934 5.914 ( -2.386 1.612 0.787) 2.985 5.914 ( 2.386 1.612 0.787) 2.985 6.006 ( -2.259 -0.028 -1.653) 2.799 6.006 ( 2.259 -0.028 -1.653) 2.799 6.100 ( -2.285 -0.643 1.516) 2.816 6.100 ( 2.285 -0.643 1.516) 2.816 6.198 ( -4.020 -0.571 -0.599) 4.104 6.198 ( 4.020 -0.571 -0.599) 4.104 6.345 ( -1.301 -4.287 0.204) 4.485 6.345 ( 1.301 -4.287 0.204) 4.485 6.388 ( -2.561 -5.406 -0.829) 6.039 6.388 ( 2.561 -5.406 -0.829) 6.039 6.769 ( -4.549 -0.670 1.199) 4.752 6.769 ( 4.549 -0.670 1.199) 4.752 6.817 ( -4.598 -2.510 -0.491) 5.262 6.817 ( 4.598 -2.510 -0.491) 5.262 8.498 ( -5.229 0.443 1.565) 5.476 8.498 ( 5.229 0.443 1.565) 5.476 8.570 ( -5.699 -3.302 -1.342) 6.722 8.570 ( 5.699 -3.302 -1.342) 6.722 9.226 ( -1.581 -2.337 1.584) 3.236 9.226 ( 1.581 -2.337 1.584) 3.236 9.293 ( -3.391 -5.099 -0.483) 6.143 9.293 ( 3.391 -5.099 -0.483) 6.143 9.766 ( -3.068 2.451 -0.729) 3.994 9.766 ( 3.068 2.451 -0.729) 3.994 9.787 ( -2.689 1.701 -0.335) 3.199 9.787 ( 2.689 1.701 -0.335) 3.199 ======================= Grid point 95 (40/63) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.392 ( 0.000 -1.459 1.152) 1.859 2.392 ( 0.000 1.459 1.152) 1.859 2.602 ( 0.000 -0.777 -4.913) 4.974 2.602 ( 0.000 0.777 -4.913) 4.974 2.681 ( 0.000 -2.702 -1.465) 3.074 2.681 ( 0.000 2.702 -1.465) 3.074 2.771 ( 0.000 -1.682 3.115) 3.540 2.771 ( 0.000 1.682 3.115) 3.540 2.816 ( 0.000 -3.943 2.929) 4.912 2.816 ( 0.000 3.943 2.929) 4.912 3.021 ( 0.000 -1.850 -2.641) 3.224 3.021 ( 0.000 1.850 -2.641) 3.224 3.113 ( 0.000 -2.464 -1.747) 3.020 3.113 ( 0.000 2.464 -1.747) 3.020 3.277 ( 0.000 -4.750 -0.532) 4.780 3.277 ( 0.000 4.750 -0.532) 4.780 3.331 ( 0.000 -1.205 2.872) 3.114 3.331 ( 0.000 1.205 2.872) 3.114 3.542 ( 0.000 -4.602 -2.019) 5.026 3.542 ( 0.000 4.602 -2.019) 5.026 3.593 ( 0.000 -5.304 0.292) 5.312 3.593 ( 0.000 5.304 0.292) 5.312 3.696 ( 0.000 -7.600 5.807) 9.564 3.696 ( 0.000 7.600 5.807) 9.564 3.938 ( 0.000 -2.566 -4.627) 5.290 3.938 ( 0.000 2.566 -4.627) 5.290 4.084 ( 0.000 -1.977 2.000) 2.812 4.084 ( 0.000 1.977 2.000) 2.812 4.243 ( 0.000 -0.221 0.600) 0.639 4.243 ( 0.000 0.221 0.600) 0.639 4.277 ( 0.000 -0.214 0.164) 0.270 4.277 ( 0.000 0.214 0.164) 0.270 4.392 ( 0.000 -1.832 -3.353) 3.821 4.392 ( 0.000 1.832 -3.353) 3.821 4.430 ( 0.000 -4.999 -2.247) 5.480 4.430 ( 0.000 4.999 -2.247) 5.480 4.541 ( 0.000 -0.387 1.284) 1.341 4.541 ( 0.000 0.387 1.284) 1.341 4.657 ( 0.000 -0.930 6.671) 6.736 4.657 ( 0.000 0.930 6.671) 6.736 4.889 ( 0.000 -3.777 -2.341) 4.444 4.889 ( 0.000 3.777 -2.341) 4.444 5.084 ( 0.000 -1.630 -0.953) 1.888 5.084 ( 0.000 1.630 -0.953) 1.888 5.198 ( 0.000 -0.294 -2.099) 2.120 5.198 ( 0.000 0.294 -2.099) 2.120 5.272 ( 0.000 -2.941 -2.121) 3.626 5.272 ( 0.000 2.941 -2.121) 3.626 5.464 ( 0.000 -2.700 1.414) 3.048 5.464 ( 0.000 2.700 1.414) 3.048 5.526 ( 0.000 -1.383 1.644) 2.149 5.526 ( 0.000 1.383 1.644) 2.149 5.640 ( 0.000 -0.207 2.806) 2.814 5.640 ( 0.000 0.207 2.806) 2.814 5.774 ( 0.000 -1.817 0.172) 1.825 5.774 ( 0.000 1.817 0.172) 1.825 5.929 ( 0.000 -1.194 -2.447) 2.723 5.929 ( 0.000 1.194 -2.447) 2.723 6.022 ( 0.000 -0.079 -0.722) 0.726 6.022 ( 0.000 0.079 -0.722) 0.726 6.095 ( 0.000 -2.666 3.259) 4.210 6.095 ( 0.000 2.666 3.259) 4.210 6.246 ( 0.000 -8.261 -1.945) 8.487 6.246 ( 0.000 8.261 -1.945) 8.487 6.306 ( 0.000 -2.263 -0.076) 2.264 6.306 ( 0.000 2.263 -0.076) 2.264 6.331 ( 0.000 -3.345 -1.699) 3.752 6.331 ( 0.000 3.345 -1.699) 3.752 6.650 ( 0.000 -0.931 1.158) 1.486 6.650 ( 0.000 0.931 1.158) 1.486 6.887 ( 0.000 -1.472 -0.152) 1.480 6.887 ( 0.000 1.472 -0.152) 1.480 8.369 ( 0.000 -1.462 -0.591) 1.577 8.369 ( 0.000 1.462 -0.591) 1.577 8.671 ( 0.000 -2.097 1.277) 2.455 8.671 ( 0.000 2.097 1.277) 2.455 9.146 ( 0.000 -0.234 0.355) 0.426 9.146 ( 0.000 0.234 0.355) 0.426 9.294 ( 0.000 -3.355 0.062) 3.356 9.294 ( 0.000 3.355 0.062) 3.356 9.673 ( 0.000 -0.845 0.270) 0.887 9.673 ( 0.000 0.845 0.270) 0.887 9.915 ( 0.000 -0.376 -1.035) 1.101 9.915 ( 0.000 0.376 -1.035) 1.101 ======================= Grid point 97 (41/63) ======================= q-point: ( 0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.427 ( 3.074 -1.994 1.406) 3.924 2.427 ( 3.074 1.994 1.406) 3.924 2.584 ( -1.289 -3.735 -2.811) 4.849 2.584 ( -1.289 3.735 -2.811) 4.849 2.642 ( -1.969 -0.283 -0.062) 1.990 2.642 ( -1.969 0.283 -0.062) 1.990 2.753 ( -2.263 -0.618 0.078) 2.347 2.753 ( -2.263 0.618 0.078) 2.347 2.906 ( 5.818 -3.491 0.069) 6.786 2.906 ( 5.818 3.491 0.069) 6.786 3.006 ( -1.142 -3.476 -3.038) 4.756 3.006 ( -1.142 3.476 -3.038) 4.756 3.153 ( 4.797 -2.738 -0.478) 5.544 3.153 ( 4.797 2.738 -0.478) 5.544 3.277 ( -0.123 -5.930 0.338) 5.941 3.277 ( -0.123 5.930 0.338) 5.941 3.333 ( 0.442 -3.124 2.943) 4.315 3.333 ( 0.442 3.124 2.943) 4.315 3.547 ( 0.477 -3.981 -1.683) 4.349 3.547 ( 0.477 3.981 -1.683) 4.349 3.561 ( -3.258 -5.577 1.851) 6.719 3.561 ( -3.258 5.577 1.851) 6.719 3.662 ( -4.224 -6.452 3.356) 8.411 3.662 ( -4.224 6.452 3.356) 8.411 3.926 ( -0.624 -3.280 -3.042) 4.517 3.926 ( -0.624 3.280 -3.042) 4.517 4.025 ( -4.361 -1.278 0.724) 4.602 4.025 ( -4.361 1.278 0.724) 4.602 4.241 ( 0.349 -2.219 0.991) 2.456 4.241 ( 0.349 2.219 0.991) 2.456 4.303 ( 0.564 -2.449 -0.198) 2.521 4.303 ( 0.564 2.449 -0.198) 2.521 4.340 ( -3.402 -3.909 -0.106) 5.183 4.340 ( -3.402 3.909 -0.106) 5.183 4.433 ( -1.137 -4.608 0.511) 4.774 4.433 ( -1.137 4.608 0.511) 4.774 4.531 ( 4.837 -2.997 -3.734) 6.806 4.531 ( 4.837 2.997 -3.734) 6.806 4.714 ( 1.912 -2.266 4.219) 5.157 4.714 ( 1.912 2.266 4.219) 5.157 4.856 ( -0.719 -4.916 -1.271) 5.128 4.856 ( -0.719 4.916 -1.271) 5.128 5.099 ( -7.929 -2.662 -0.657) 8.390 5.099 ( -7.929 2.662 -0.657) 8.390 5.232 ( 8.711 -1.741 1.031) 8.943 5.232 ( 8.711 1.741 1.031) 8.943 5.349 ( 5.266 -2.563 -3.205) 6.676 5.349 ( 5.266 2.563 -3.205) 6.676 5.439 ( -0.438 -2.328 2.454) 3.411 5.439 ( -0.438 2.328 2.454) 3.411 5.546 ( 2.579 -2.427 0.792) 3.629 5.546 ( 2.579 2.427 0.792) 3.629 5.613 ( -2.916 -1.798 -1.138) 3.609 5.613 ( -2.916 1.798 -1.138) 3.609 5.834 ( 3.649 -3.520 1.783) 5.374 5.834 ( 3.649 3.520 1.783) 5.374 5.871 ( -3.905 -4.286 -1.184) 5.918 5.871 ( -3.905 4.286 -1.184) 5.918 6.025 ( -1.665 -4.538 1.648) 5.107 6.025 ( -1.665 4.538 1.648) 5.107 6.095 ( 1.344 -2.538 -0.554) 2.925 6.095 ( 1.344 2.538 -0.554) 2.925 6.211 ( -2.883 -7.549 -2.208) 8.377 6.211 ( -2.883 7.549 -2.208) 8.377 6.308 ( 0.049 -1.026 0.436) 1.116 6.308 ( 0.049 1.026 0.436) 1.116 6.325 ( -0.376 -1.646 -0.824) 1.878 6.325 ( -0.376 1.646 -0.824) 1.878 6.689 ( 3.500 -1.163 0.872) 3.790 6.689 ( 3.500 1.163 0.872) 3.790 6.856 ( -2.886 -1.415 -0.050) 3.215 6.856 ( -2.886 1.415 -0.050) 3.215 8.414 ( 4.078 -1.547 -0.401) 4.381 8.414 ( 4.078 1.547 -0.401) 4.381 8.626 ( -4.083 -1.999 0.901) 4.635 8.626 ( -4.083 1.999 0.901) 4.635 9.169 ( 2.047 -0.816 0.397) 2.239 9.169 ( 2.047 0.816 0.397) 2.239 9.272 ( -1.963 -2.804 0.234) 3.430 9.272 ( -1.963 2.804 0.234) 3.430 9.712 ( 3.429 -0.630 0.025) 3.487 9.712 ( 3.429 0.630 0.025) 3.487 9.882 ( -3.098 -0.369 -0.869) 3.239 9.882 ( -3.098 0.369 -0.869) 3.239 ======================= Grid point 99 (42/63) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.508 ( -4.332 -2.378 1.592) 5.192 2.508 ( -0.872 -1.074 1.592) 2.109 2.508 ( 0.872 1.074 1.592) 2.109 2.508 ( 4.332 2.378 1.592) 5.192 2.681 ( -4.033 -3.659 -2.619) 6.043 2.681 ( 3.622 -3.549 -2.619) 5.707 2.681 ( -3.622 3.549 -2.619) 5.707 2.681 ( 4.033 3.659 -2.619) 6.043 2.979 ( -1.057 -4.919 -2.488) 5.613 2.979 ( 0.619 -4.900 -2.488) 5.530 2.979 ( -0.619 4.900 -2.488) 5.531 2.979 ( 1.057 4.919 -2.488) 5.613 3.264 ( -2.154 -4.570 0.483) 5.075 3.264 ( 2.152 -4.570 0.483) 5.074 3.264 ( -2.152 4.570 0.483) 5.074 3.264 ( 2.154 4.570 0.483) 5.075 3.413 ( -9.038 -3.580 4.655) 10.778 3.413 ( -5.653 0.623 4.655) 7.349 3.413 ( 5.653 -0.623 4.655) 7.349 3.413 ( 9.038 3.580 4.655) 10.778 3.574 ( -2.421 -2.447 -1.293) 3.677 3.574 ( 2.334 -2.426 -1.293) 3.606 3.574 ( -2.334 2.426 -1.293) 3.606 3.574 ( 2.421 2.447 -1.293) 3.677 3.947 ( -2.488 -1.382 -0.378) 2.871 3.947 ( -0.894 -0.750 -0.378) 1.226 3.947 ( 0.894 0.750 -0.378) 1.226 3.947 ( 2.488 1.382 -0.378) 2.871 4.260 ( -1.588 -3.339 -0.243) 3.705 4.260 ( 1.525 -3.331 -0.243) 3.672 4.260 ( -1.525 3.331 -0.243) 3.672 4.260 ( 1.588 3.339 -0.243) 3.705 4.377 ( -2.732 -4.502 0.726) 5.315 4.377 ( 1.685 -4.371 0.726) 4.741 4.377 ( -1.685 4.371 0.726) 4.741 4.377 ( 2.732 4.502 0.726) 5.315 4.668 ( -5.566 -4.002 -1.687) 7.060 4.668 ( 1.923 -3.032 -1.687) 3.968 4.668 ( -1.923 3.033 -1.687) 3.968 4.668 ( 5.566 4.002 -1.687) 7.060 4.927 ( -6.952 -4.752 1.189) 8.504 4.927 ( 5.073 -4.115 1.189) 6.639 4.927 ( -5.073 4.115 1.189) 6.639 4.927 ( 6.952 4.752 1.189) 8.504 5.355 ( -3.206 -1.889 1.620) 4.058 5.355 ( 1.581 -1.274 1.620) 2.598 5.355 ( -1.581 1.274 1.620) 2.598 5.355 ( 3.206 1.889 1.620) 4.058 5.509 ( -4.826 -2.525 -1.765) 5.726 5.509 ( 0.365 -0.766 -1.765) 1.958 5.509 ( -0.365 0.766 -1.765) 1.958 5.509 ( 4.826 2.525 -1.765) 5.726 5.702 ( -9.133 -1.659 -0.786) 9.315 5.702 ( -8.694 0.893 -0.786) 8.775 5.702 ( 8.694 -0.893 -0.786) 8.775 5.702 ( 9.133 1.659 -0.786) 9.315 5.953 ( -4.792 -3.997 2.100) 6.584 5.953 ( 4.708 -3.972 2.100) 6.508 5.953 ( -4.708 3.972 2.100) 6.508 5.953 ( 4.792 3.997 2.100) 6.584 6.146 ( -3.060 -4.950 -2.252) 6.240 6.146 ( 3.045 -4.947 -2.252) 6.231 6.146 ( -3.045 4.947 -2.252) 6.231 6.146 ( 3.060 4.950 -2.252) 6.240 6.314 ( -0.542 -1.681 0.477) 1.830 6.314 ( 0.501 -1.678 0.477) 1.815 6.314 ( -0.501 1.678 0.477) 1.815 6.314 ( 0.542 1.681 0.477) 1.830 6.776 ( -4.420 -1.339 0.307) 4.628 6.776 ( -4.104 1.059 0.307) 4.249 6.776 ( 4.104 -1.059 0.307) 4.249 6.776 ( 4.420 1.339 0.307) 4.628 8.520 ( -5.671 -1.784 0.162) 5.947 8.520 ( -5.540 1.678 0.162) 5.791 8.520 ( 5.540 -1.678 0.162) 5.791 8.520 ( 5.671 1.784 0.162) 5.947 9.221 ( -2.714 -1.800 0.408) 3.282 9.221 ( 1.937 -1.528 0.408) 2.500 9.221 ( -1.937 1.528 0.408) 2.500 9.221 ( 2.714 1.800 0.408) 3.282 9.799 ( -4.496 -0.467 -0.451) 4.543 9.799 ( -4.440 0.304 -0.451) 4.473 9.799 ( 4.440 -0.304 -0.451) 4.473 9.799 ( 4.496 0.467 -0.451) 4.543 ======================= Grid point 130 (43/63) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( 0.000 0.000 -23.931) 23.931 1.044 ( 0.000 0.000 23.931) 23.931 1.119 ( 0.000 0.000 -26.523) 26.523 1.119 ( 0.000 0.000 26.523) 26.523 1.694 ( 0.000 0.000 -38.941) 38.941 1.694 ( 0.000 0.000 38.941) 38.941 1.965 ( 0.000 0.000 -2.411) 2.411 1.965 ( 0.000 0.000 2.411) 2.411 1.986 ( 0.000 0.000 -7.148) 7.148 1.986 ( 0.000 0.000 7.148) 7.148 2.261 ( 0.000 0.000 -4.803) 4.803 2.261 ( 0.000 0.000 4.803) 4.803 2.475 ( 0.000 0.000 -3.217) 3.217 2.475 ( 0.000 0.000 3.217) 3.217 2.791 ( 0.000 0.000 -6.273) 6.273 2.791 ( 0.000 0.000 6.273) 6.273 3.211 ( 0.000 0.000 -2.583) 2.583 3.211 ( 0.000 0.000 2.583) 2.583 3.243 ( 0.000 0.000 -2.815) 2.815 3.243 ( 0.000 0.000 2.815) 2.815 3.390 ( 0.000 0.000 -0.569) 0.569 3.390 ( 0.000 0.000 0.569) 0.569 3.424 ( 0.000 0.000 -10.607) 10.607 3.424 ( 0.000 0.000 10.607) 10.607 3.605 ( 0.000 0.000 -2.985) 2.985 3.605 ( 0.000 0.000 2.985) 2.985 3.723 ( 0.000 0.000 -0.375) 0.375 3.723 ( 0.000 0.000 0.375) 0.375 3.872 ( 0.000 0.000 -1.291) 1.291 3.872 ( 0.000 0.000 1.291) 1.291 4.217 ( 0.000 0.000 -2.297) 2.297 4.217 ( 0.000 0.000 2.297) 2.297 4.261 ( 0.000 0.000 -1.579) 1.579 4.261 ( 0.000 0.000 1.579) 1.579 4.415 ( 0.000 0.000 -3.448) 3.448 4.415 ( 0.000 0.000 3.448) 3.448 4.536 ( 0.000 0.000 -2.351) 2.351 4.536 ( 0.000 0.000 2.351) 2.351 4.624 ( 0.000 0.000 -5.853) 5.853 4.624 ( 0.000 0.000 5.853) 5.853 4.821 ( 0.000 0.000 -0.240) 0.240 4.821 ( 0.000 0.000 0.240) 0.240 4.835 ( 0.000 0.000 -1.291) 1.291 4.835 ( 0.000 0.000 1.291) 1.291 5.151 ( 0.000 0.000 -2.564) 2.564 5.151 ( 0.000 0.000 2.564) 2.564 5.186 ( 0.000 0.000 -0.393) 0.393 5.186 ( 0.000 0.000 0.393) 0.393 5.327 ( 0.000 0.000 -3.682) 3.682 5.327 ( 0.000 0.000 3.682) 3.682 5.428 ( 0.000 0.000 -2.886) 2.886 5.428 ( 0.000 0.000 2.886) 2.886 5.525 ( 0.000 0.000 -2.630) 2.630 5.525 ( 0.000 0.000 2.630) 2.630 5.693 ( 0.000 0.000 -1.663) 1.663 5.693 ( 0.000 0.000 1.663) 1.663 5.890 ( 0.000 0.000 -0.332) 0.332 5.890 ( 0.000 0.000 0.332) 0.332 6.103 ( 0.000 0.000 -3.416) 3.416 6.103 ( 0.000 0.000 3.416) 3.416 6.154 ( 0.000 0.000 -0.970) 0.970 6.154 ( 0.000 0.000 0.970) 0.970 6.302 ( 0.000 0.000 -1.749) 1.749 6.302 ( 0.000 0.000 1.749) 1.749 6.581 ( 0.000 0.000 -2.641) 2.641 6.581 ( 0.000 0.000 2.641) 2.641 6.689 ( 0.000 0.000 -0.849) 0.849 6.689 ( 0.000 0.000 0.849) 0.849 6.912 ( 0.000 0.000 -4.159) 4.159 6.912 ( 0.000 0.000 4.159) 4.159 7.162 ( 0.000 0.000 -10.242) 10.242 7.162 ( 0.000 0.000 10.242) 10.242 8.679 ( 0.000 0.000 -0.632) 0.632 8.679 ( 0.000 0.000 0.632) 0.632 8.721 ( 0.000 0.000 -0.124) 0.124 8.721 ( 0.000 0.000 0.124) 0.124 8.836 ( 0.000 0.000 -10.638) 10.638 8.836 ( 0.000 0.000 10.638) 10.638 9.172 ( 0.000 0.000 -5.946) 5.946 9.172 ( 0.000 0.000 5.946) 5.946 10.166 ( 0.000 0.000 -4.836) 4.836 10.166 ( 0.000 0.000 4.836) 4.836 10.356 ( 0.000 0.000 -1.596) 1.596 10.356 ( 0.000 0.000 1.596) 1.596 ======================= Grid point 132 (44/63) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( 7.888 0.000 -22.141) 23.504 1.106 ( 7.888 0.000 22.141) 23.504 1.244 ( 11.182 0.000 -22.596) 25.212 1.244 ( 11.182 0.000 22.596) 25.212 1.715 ( -13.277 0.000 -9.245) 16.179 1.715 ( -13.277 0.000 9.245) 16.179 1.826 ( -12.009 0.000 -8.092) 14.481 1.826 ( -12.009 0.000 8.092) 14.481 1.928 ( 11.957 0.000 -24.223) 27.014 1.928 ( 11.957 0.000 24.223) 27.014 2.372 ( 7.512 0.000 -4.082) 8.550 2.372 ( 7.512 0.000 4.082) 8.550 2.586 ( 7.544 0.000 -2.764) 8.034 2.586 ( 7.544 0.000 2.764) 8.034 2.852 ( 4.548 0.000 -6.525) 7.953 2.852 ( 4.548 0.000 6.525) 7.953 3.017 ( -19.770 0.000 -6.008) 20.663 3.017 ( -19.770 0.000 6.008) 20.663 3.182 ( -2.369 0.000 -5.832) 6.294 3.182 ( -2.369 0.000 5.832) 6.294 3.409 ( 3.440 0.000 -5.733) 6.686 3.409 ( 3.440 0.000 5.733) 6.686 3.414 ( 1.904 0.000 -0.986) 2.144 3.414 ( 1.904 0.000 0.986) 2.144 3.644 ( -0.482 0.000 -4.835) 4.859 3.644 ( -0.482 0.000 4.835) 4.859 3.707 ( -1.264 0.000 -0.263) 1.291 3.707 ( -1.264 0.000 0.263) 1.291 3.763 ( -8.443 0.000 -2.213) 8.728 3.763 ( -8.443 0.000 2.213) 8.728 4.196 ( -1.316 0.000 -4.092) 4.298 4.196 ( -1.316 0.000 4.092) 4.298 4.305 ( 3.306 0.000 -0.891) 3.424 4.305 ( 3.306 0.000 0.891) 3.424 4.410 ( 0.093 0.000 -3.018) 3.019 4.410 ( 0.093 0.000 3.018) 3.019 4.543 ( 0.612 0.000 -1.778) 1.881 4.543 ( 0.612 0.000 1.778) 1.881 4.666 ( 1.355 0.000 -9.373) 9.471 4.666 ( 1.355 0.000 9.373) 9.471 4.796 ( -2.388 0.000 -7.977) 8.327 4.796 ( -2.388 0.000 7.977) 8.327 4.812 ( -0.657 0.000 -0.336) 0.737 4.812 ( -0.657 0.000 0.336) 0.737 5.214 ( 2.463 0.000 -2.338) 3.396 5.214 ( 2.463 0.000 2.338) 3.396 5.237 ( 7.139 0.000 -3.722) 8.051 5.237 ( 7.139 0.000 3.722) 8.051 5.370 ( 3.339 0.000 -3.257) 4.665 5.370 ( 3.339 0.000 3.257) 4.665 5.396 ( -2.762 0.000 -3.019) 4.092 5.396 ( -2.762 0.000 3.019) 4.092 5.519 ( -1.002 0.000 -0.547) 1.142 5.519 ( -1.002 0.000 0.547) 1.142 5.625 ( -6.761 0.000 -0.961) 6.829 5.625 ( -6.761 0.000 0.961) 6.829 5.869 ( -3.633 0.000 -4.299) 5.629 5.869 ( -3.633 0.000 4.299) 5.629 5.931 ( -3.644 0.000 -4.190) 5.553 5.931 ( -3.644 0.000 4.190) 5.553 6.178 ( 2.040 0.000 -1.199) 2.366 6.178 ( 2.040 0.000 1.199) 2.366 6.286 ( -1.508 0.000 -1.651) 2.236 6.286 ( -1.508 0.000 1.651) 2.236 6.690 ( 1.177 0.000 -2.428) 2.698 6.690 ( 1.177 0.000 2.428) 2.698 6.830 ( 4.043 0.000 -1.353) 4.263 6.830 ( 4.043 0.000 1.353) 4.263 6.874 ( 5.651 0.000 -2.697) 6.262 6.874 ( 5.651 0.000 2.697) 6.262 7.160 ( -0.877 0.000 -8.785) 8.829 7.160 ( -0.877 0.000 8.785) 8.829 8.684 ( 0.464 0.000 -0.556) 0.724 8.684 ( 0.464 0.000 0.556) 0.724 8.716 ( -0.452 0.000 -0.235) 0.510 8.716 ( -0.452 0.000 0.235) 0.510 8.838 ( 0.160 0.000 -7.605) 7.607 8.838 ( 0.160 0.000 7.605) 7.607 9.131 ( -2.829 0.000 -5.242) 5.957 9.131 ( -2.829 0.000 5.242) 5.957 10.195 ( 1.861 0.000 -2.809) 3.369 10.195 ( 1.861 0.000 2.809) 3.369 10.358 ( 0.170 0.000 -1.140) 1.153 10.358 ( 0.170 0.000 1.140) 1.153 ======================= Grid point 134 (45/63) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.334 ( 0.000 0.000 -0.000) 0.000 1.334 ( 0.000 0.000 0.000) 0.000 1.414 ( 0.000 0.000 -0.000) 0.000 1.414 ( 0.000 0.000 0.000) 0.000 1.527 ( -0.000 0.000 -0.000) 0.000 1.527 ( 0.000 0.000 0.000) 0.000 1.535 ( 0.000 0.000 -0.000) 0.000 1.535 ( 0.000 0.000 0.000) 0.000 2.143 ( 0.000 0.000 -0.000) 0.000 2.143 ( 0.000 0.000 0.000) 0.000 2.548 ( -0.000 0.000 -0.000) 0.000 2.548 ( 0.000 0.000 0.000) 0.000 2.631 ( 0.000 0.000 -0.000) 0.000 2.631 ( 0.000 0.000 0.000) 0.000 2.695 ( 0.000 0.000 -0.000) 0.000 2.695 ( 0.000 0.000 0.000) 0.000 2.914 ( 0.000 0.000 -0.000) 0.000 2.914 ( 0.000 0.000 0.000) 0.000 3.146 ( 0.000 0.000 0.000) 0.000 3.146 ( -0.000 0.000 0.000) 0.000 3.440 ( 0.000 0.000 0.000) 0.000 3.440 ( 0.000 0.000 0.000) 0.000 3.532 ( -0.000 0.000 -0.000) 0.000 3.532 ( 0.000 0.000 0.000) 0.000 3.547 ( 0.000 0.000 -0.000) 0.000 3.547 ( 0.000 0.000 0.000) 0.000 3.658 ( 0.000 0.000 -0.000) 0.000 3.658 ( 0.000 0.000 0.000) 0.000 3.689 ( 0.000 0.000 0.000) 0.000 3.689 ( 0.000 0.000 0.000) 0.000 4.180 ( 0.000 0.000 0.000) 0.000 4.180 ( 0.000 0.000 0.000) 0.000 4.359 ( 0.000 0.000 -0.000) 0.000 4.359 ( 0.000 0.000 0.000) 0.000 4.410 ( 0.000 0.000 0.000) 0.000 4.410 ( 0.000 0.000 0.000) 0.000 4.552 ( 0.000 0.000 -0.000) 0.000 4.552 ( 0.000 0.000 0.000) 0.000 4.659 ( 0.000 0.000 -0.000) 0.000 4.659 ( 0.000 0.000 0.000) 0.000 4.774 ( 0.000 0.000 -0.000) 0.000 4.774 ( 0.000 0.000 0.000) 0.000 4.803 ( 0.000 0.000 -0.000) 0.000 4.803 ( 0.000 0.000 0.000) 0.000 5.257 ( 0.000 0.000 0.000) 0.000 5.257 ( 0.000 0.000 0.000) 0.000 5.349 ( 0.000 0.000 0.000) 0.000 5.349 ( 0.000 0.000 0.000) 0.000 5.385 ( -0.000 0.000 -0.000) 0.000 5.385 ( 0.000 0.000 -0.000) 0.000 5.386 ( -0.000 0.000 0.000) 0.000 5.386 ( 0.000 0.000 0.000) 0.000 5.480 ( -0.000 0.000 0.000) 0.000 5.480 ( 0.000 0.000 0.000) 0.000 5.526 ( 0.000 0.000 -0.000) 0.000 5.526 ( -0.000 0.000 0.000) 0.000 5.832 ( 0.000 0.000 0.000) 0.000 5.832 ( 0.000 0.000 0.000) 0.000 5.914 ( 0.000 0.000 0.000) 0.000 5.914 ( 0.000 0.000 0.000) 0.000 6.214 ( -0.000 0.000 -0.000) 0.000 6.214 ( 0.000 0.000 0.000) 0.000 6.256 ( 0.000 0.000 0.000) 0.000 6.256 ( 0.000 0.000 0.000) 0.000 6.738 ( 0.000 0.000 -0.000) 0.000 6.738 ( 0.000 0.000 0.000) 0.000 6.751 ( -0.000 0.000 -0.000) 0.000 6.751 ( -0.000 0.000 0.000) 0.000 7.045 ( 0.000 0.000 0.000) 0.000 7.045 ( 0.000 0.000 0.000) 0.000 7.120 ( 0.000 0.000 -0.000) 0.000 7.120 ( 0.000 0.000 0.000) 0.000 8.692 ( 0.000 0.000 -0.000) 0.000 8.692 ( 0.000 0.000 0.000) 0.000 8.708 ( -0.000 0.000 0.000) 0.000 8.708 ( -0.000 0.000 0.000) 0.000 8.840 ( 0.000 0.000 -0.000) 0.000 8.840 ( 0.000 0.000 0.000) 0.000 9.097 ( 0.000 0.000 -0.000) 0.000 9.097 ( 0.000 0.000 0.000) 0.000 10.216 ( 0.000 0.000 -0.000) 0.000 10.216 ( 0.000 0.000 0.000) 0.000 10.361 ( 0.000 0.000 0.000) 0.000 10.361 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 140 (46/63) ======================= q-point: ( 0.00 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( 0.000 9.095 -1.424) 9.206 1.111 ( 0.000 9.095 1.424) 9.206 1.248 ( 0.000 10.822 -5.348) 12.071 1.248 ( 0.000 10.822 5.348) 12.071 1.937 ( 0.000 21.981 -28.041) 35.630 1.937 ( 0.000 21.981 28.041) 35.630 2.003 ( 0.000 2.675 -6.280) 6.826 2.003 ( 0.000 2.675 6.280) 6.826 2.099 ( 0.000 11.279 -3.355) 11.767 2.099 ( 0.000 11.279 3.355) 11.767 2.284 ( 0.000 3.222 -4.351) 5.414 2.284 ( 0.000 3.222 4.351) 5.414 2.488 ( 0.000 1.683 -4.265) 4.585 2.488 ( 0.000 1.683 4.265) 4.585 2.858 ( 0.000 1.079 -1.796) 2.095 2.858 ( 0.000 1.079 1.796) 2.095 3.023 ( 0.000 -3.154 -0.483) 3.191 3.023 ( 0.000 -3.154 0.483) 3.191 3.402 ( 0.000 -0.147 -6.720) 6.721 3.402 ( 0.000 -0.147 6.720) 6.721 3.433 ( 0.000 6.105 -1.259) 6.233 3.433 ( 0.000 6.105 1.259) 6.233 3.468 ( 0.000 6.349 -1.882) 6.622 3.468 ( 0.000 6.349 1.882) 6.622 3.585 ( 0.000 1.487 -3.755) 4.039 3.585 ( 0.000 1.487 3.755) 4.039 3.831 ( 0.000 3.609 -2.558) 4.424 3.831 ( 0.000 3.609 2.558) 4.424 3.902 ( 0.000 7.218 -0.782) 7.260 3.902 ( 0.000 7.218 0.782) 7.260 4.209 ( 0.000 -0.694 -2.232) 2.338 4.209 ( 0.000 -0.694 2.232) 2.338 4.281 ( 0.000 2.264 -2.852) 3.641 4.281 ( 0.000 2.264 2.852) 3.641 4.406 ( 0.000 -0.290 -3.546) 3.558 4.406 ( 0.000 -0.290 3.546) 3.558 4.550 ( 0.000 -2.150 -3.270) 3.914 4.550 ( 0.000 -2.150 3.270) 3.914 4.590 ( 0.000 -1.025 -3.460) 3.609 4.590 ( 0.000 -1.025 3.460) 3.609 4.750 ( 0.000 -6.225 -1.791) 6.478 4.750 ( 0.000 -6.225 1.791) 6.478 4.863 ( 0.000 3.523 -1.759) 3.938 4.863 ( 0.000 3.523 1.759) 3.938 5.133 ( 0.000 -0.035 -3.253) 3.253 5.133 ( 0.000 -0.035 3.253) 3.253 5.216 ( 0.000 2.402 -0.470) 2.448 5.216 ( 0.000 2.402 0.470) 2.448 5.318 ( 0.000 0.312 -2.885) 2.902 5.318 ( 0.000 0.312 2.885) 2.902 5.460 ( 0.000 -1.226 -2.095) 2.428 5.460 ( 0.000 -1.226 2.095) 2.428 5.584 ( 0.000 6.572 -4.678) 8.067 5.584 ( 0.000 6.572 4.678) 8.067 5.655 ( 0.000 -2.430 -1.159) 2.692 5.655 ( 0.000 -2.430 1.159) 2.692 5.880 ( 0.000 -1.522 -1.205) 1.942 5.880 ( 0.000 -1.522 1.205) 1.942 5.981 ( 0.000 -7.798 -0.027) 7.798 5.981 ( 0.000 -7.798 0.027) 7.798 6.161 ( 0.000 -3.190 -0.588) 3.243 6.161 ( 0.000 -3.190 0.588) 3.243 6.218 ( 0.000 5.477 -1.891) 5.794 6.218 ( 0.000 5.477 1.891) 5.794 6.622 ( 0.000 -5.135 -1.674) 5.401 6.622 ( 0.000 -5.135 1.674) 5.401 6.860 ( 0.000 7.450 -3.735) 8.334 6.860 ( 0.000 7.450 3.735) 8.334 6.883 ( 0.000 1.946 -0.801) 2.104 6.883 ( 0.000 1.946 0.801) 2.104 7.039 ( 0.000 -10.125 -9.215) 13.690 7.039 ( 0.000 -10.125 9.215) 13.690 8.788 ( 0.000 -0.216 -7.997) 7.999 8.788 ( 0.000 -0.216 7.997) 7.999 8.794 ( 0.000 2.984 -3.380) 4.509 8.794 ( 0.000 2.984 3.380) 4.509 8.868 ( 0.000 12.748 -0.751) 12.770 8.868 ( 0.000 12.748 0.751) 12.770 9.151 ( 0.000 -0.249 -2.121) 2.135 9.151 ( 0.000 -0.249 2.121) 2.135 10.100 ( 0.000 -6.361 -5.103) 8.155 10.100 ( 0.000 -6.361 5.103) 8.155 10.273 ( 0.000 -7.927 -1.570) 8.081 10.273 ( 0.000 -7.927 1.570) 8.081 ======================= Grid point 142 (47/63) ======================= q-point: ( 0.25 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( 7.794 9.216 -10.039) 15.699 1.192 ( 7.794 9.216 10.039) 15.699 1.334 ( 8.567 8.354 -12.418) 17.245 1.334 ( 8.567 8.354 12.418) 17.245 1.796 ( -13.673 6.350 -4.007) 15.599 1.796 ( -13.673 6.350 4.007) 15.599 1.941 ( -11.681 10.548 -7.610) 17.482 1.941 ( -11.681 10.548 7.610) 17.482 2.086 ( 8.957 15.291 -18.418) 25.559 2.086 ( 8.957 15.291 18.418) 25.559 2.403 ( 8.209 3.553 -5.298) 10.396 2.403 ( 8.209 3.553 5.298) 10.396 2.565 ( 5.505 -0.664 -2.792) 6.208 2.565 ( 5.505 -0.664 2.792) 6.208 2.899 ( -7.603 -5.050 -4.335) 10.104 2.899 ( -7.603 -5.050 4.335) 10.104 2.968 ( 3.937 9.077 -3.991) 10.669 2.968 ( 3.937 9.077 3.991) 10.669 3.289 ( -6.471 5.007 -0.969) 8.239 3.289 ( -6.471 5.007 0.969) 8.239 3.427 ( 2.346 3.401 -2.027) 4.602 3.427 ( 2.346 3.401 2.027) 4.602 3.510 ( 2.201 6.706 -0.821) 7.105 3.510 ( 2.201 6.706 0.821) 7.105 3.644 ( 1.316 1.405 -5.381) 5.715 3.644 ( 1.316 1.405 5.381) 5.715 3.738 ( -7.613 0.602 -0.922) 7.692 3.738 ( -7.613 0.602 0.922) 7.692 3.846 ( -3.270 9.741 -0.926) 10.317 3.846 ( -3.270 9.741 0.926) 10.317 4.160 ( -3.710 -3.004 -3.086) 5.684 4.160 ( -3.710 -3.004 3.086) 5.684 4.317 ( 2.153 1.271 -2.430) 3.487 4.317 ( 2.153 1.271 2.430) 3.487 4.406 ( 0.387 -0.192 -2.312) 2.352 4.406 ( 0.387 -0.192 2.312) 2.352 4.554 ( 0.903 -0.817 -2.122) 2.446 4.554 ( 0.903 -0.817 2.122) 2.446 4.635 ( 2.130 -1.765 -5.296) 5.975 4.635 ( 2.130 -1.765 5.296) 5.975 4.715 ( -2.232 -5.791 -7.505) 9.739 4.715 ( -2.232 -5.791 7.505) 9.739 4.863 ( -0.227 3.791 -1.068) 3.945 4.863 ( -0.227 3.791 1.068) 3.945 5.175 ( 2.829 -1.510 -1.715) 3.637 5.175 ( 2.829 -1.510 1.715) 3.637 5.248 ( 3.011 0.470 -0.980) 3.202 5.248 ( 3.011 0.470 0.980) 3.202 5.352 ( 2.957 0.392 -2.826) 4.109 5.352 ( 2.957 0.392 2.826) 4.109 5.470 ( 0.236 1.447 -0.649) 1.603 5.470 ( 0.236 1.447 0.649) 1.603 5.555 ( -3.003 3.840 -1.844) 5.212 5.555 ( -3.003 3.840 1.844) 5.212 5.600 ( -4.034 -0.360 -2.224) 4.621 5.600 ( -4.034 -0.360 2.224) 4.621 5.850 ( -4.676 -1.882 -2.408) 5.586 5.850 ( -4.676 -1.882 2.408) 5.586 5.890 ( 0.549 -1.262 -1.956) 2.391 5.890 ( 0.549 -1.262 1.956) 2.391 6.255 ( 3.104 6.511 -1.833) 7.443 6.255 ( 3.104 6.511 1.833) 7.443 6.303 ( 5.429 -0.416 -2.641) 6.052 6.303 ( 5.429 -0.416 2.641) 6.052 6.643 ( 2.405 -5.190 -2.644) 6.302 6.643 ( 2.405 -5.190 2.644) 6.302 6.818 ( -4.086 -2.029 -4.820) 6.636 6.818 ( -4.086 -2.029 4.820) 6.636 6.900 ( 2.225 3.565 -4.064) 5.845 6.900 ( 2.225 3.565 4.064) 5.845 7.026 ( -1.445 -11.133 -7.329) 13.407 7.026 ( -1.445 -11.133 7.329) 13.407 8.784 ( 0.027 2.309 -5.139) 5.633 8.784 ( 0.027 2.309 5.139) 5.633 8.798 ( 0.005 1.003 -1.617) 1.903 8.798 ( 0.005 1.003 1.617) 1.903 8.875 ( 0.681 13.085 -0.392) 13.108 8.875 ( 0.681 13.085 0.392) 13.108 9.107 ( -3.173 -0.598 -2.547) 4.113 9.107 ( -3.173 -0.598 2.547) 4.113 10.124 ( 1.584 -6.777 -3.210) 7.664 10.124 ( 1.584 -6.777 3.210) 7.664 10.274 ( 0.097 -8.046 -1.188) 8.134 10.274 ( 0.097 -8.046 1.188) 8.134 ======================= Grid point 144 (48/63) ======================= q-point: (-0.50 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( 0.000 5.435 -0.000) 5.435 1.366 ( 0.000 5.435 0.000) 5.435 1.465 ( 0.000 6.264 -0.000) 6.264 1.465 ( 0.000 6.264 0.000) 6.264 1.637 ( 0.000 8.213 -0.000) 8.213 1.637 ( 0.000 8.213 -0.000) 8.213 1.693 ( -0.000 12.452 0.000) 12.452 1.693 ( 0.000 12.452 0.000) 12.452 2.227 ( 0.000 7.586 -0.000) 7.586 2.227 ( 0.000 7.586 0.000) 7.586 2.540 ( -0.000 1.518 -0.000) 1.518 2.540 ( 0.000 1.518 0.000) 1.518 2.657 ( -0.000 -0.929 0.000) 0.929 2.657 ( 0.000 -0.929 0.000) 0.929 2.683 ( -0.000 6.436 0.000) 6.436 2.683 ( 0.000 6.436 0.000) 6.436 3.058 ( 0.000 10.318 0.000) 10.318 3.058 ( 0.000 10.318 0.000) 10.318 3.212 ( 0.000 4.907 0.000) 4.907 3.212 ( -0.000 4.907 0.000) 4.907 3.509 ( -0.000 5.342 0.000) 5.342 3.509 ( -0.000 5.342 0.000) 5.342 3.536 ( 0.000 0.564 -0.000) 0.564 3.536 ( 0.000 0.564 0.000) 0.564 3.592 ( 0.000 6.049 -0.000) 6.049 3.592 ( 0.000 6.049 0.000) 6.049 3.630 ( 0.000 -0.327 0.000) 0.327 3.630 ( 0.000 -0.327 0.000) 0.327 3.825 ( 0.000 10.308 0.000) 10.308 3.825 ( 0.000 10.308 0.000) 10.308 4.109 ( 0.000 -5.823 0.000) 5.823 4.109 ( 0.000 -5.823 0.000) 5.823 4.347 ( 0.000 -0.912 0.000) 0.912 4.347 ( 0.000 -0.912 0.000) 0.912 4.410 ( 0.000 -0.033 0.000) 0.033 4.410 ( 0.000 -0.033 0.000) 0.033 4.592 ( 0.000 2.856 -0.000) 2.856 4.592 ( 0.000 2.856 0.000) 2.856 4.605 ( 0.000 -4.428 -0.000) 4.428 4.605 ( 0.000 -4.428 0.000) 4.428 4.715 ( 0.000 -4.526 -0.000) 4.526 4.715 ( 0.000 -4.526 0.000) 4.526 4.857 ( 0.000 4.285 0.000) 4.285 4.857 ( 0.000 4.285 0.000) 4.285 5.209 ( 0.000 -2.711 -0.000) 2.711 5.209 ( 0.000 -2.711 0.000) 2.711 5.295 ( 0.000 -3.226 0.000) 3.226 5.295 ( 0.000 -3.226 0.000) 3.226 5.419 ( 0.000 2.769 0.000) 2.769 5.419 ( 0.000 2.769 0.000) 2.769 5.451 ( -0.000 3.520 0.000) 3.520 5.451 ( 0.000 3.520 0.000) 3.520 5.485 ( 0.000 -2.330 0.000) 2.330 5.485 ( 0.000 -2.330 0.000) 2.330 5.561 ( 0.000 5.850 0.000) 5.850 5.561 ( 0.000 5.850 0.000) 5.850 5.816 ( 0.000 -1.013 0.000) 1.013 5.816 ( 0.000 -1.013 0.000) 1.013 5.895 ( 0.000 -1.182 0.000) 1.182 5.895 ( 0.000 -1.182 0.000) 1.182 6.311 ( -0.000 7.643 -0.000) 7.643 6.311 ( 0.000 7.643 0.000) 7.643 6.332 ( 0.000 5.326 0.000) 5.326 6.332 ( 0.000 5.326 0.000) 5.326 6.715 ( 0.000 -4.230 -0.000) 4.230 6.715 ( 0.000 -4.230 0.000) 4.230 6.727 ( -0.000 -1.528 -0.000) 1.528 6.727 ( -0.000 -1.528 0.000) 1.528 6.948 ( 0.000 -7.643 0.000) 7.643 6.948 ( 0.000 -7.643 0.000) 7.643 6.991 ( 0.000 -9.501 -0.000) 9.501 6.991 ( 0.000 -9.501 0.000) 9.501 8.788 ( 0.000 5.853 -0.000) 5.853 8.788 ( 0.000 5.853 0.000) 5.853 8.794 ( 0.000 -1.784 -0.000) 1.784 8.794 ( 0.000 -1.784 0.000) 1.784 8.886 ( 0.000 13.665 -0.000) 13.665 8.886 ( 0.000 13.665 0.000) 13.665 9.066 ( 0.000 -1.620 -0.000) 1.620 9.066 ( 0.000 -1.620 0.000) 1.620 10.142 ( 0.000 -7.004 0.000) 7.004 10.142 ( 0.000 -7.004 0.000) 7.004 10.275 ( 0.000 -8.160 0.000) 8.160 10.275 ( 0.000 -8.160 0.000) 8.160 ======================= Grid point 150 (49/63) ======================= q-point: ( 0.00 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.398 ( 0.000 18.386 -5.398) 19.162 1.398 ( 0.000 18.386 5.398) 19.162 1.543 ( 0.000 18.463 -4.948) 19.114 1.543 ( 0.000 18.463 4.948) 19.114 2.101 ( 0.000 7.218 -5.037) 8.802 2.101 ( 0.000 7.218 5.037) 8.802 2.282 ( 0.000 6.208 -4.622) 7.740 2.282 ( 0.000 6.208 4.622) 7.740 2.408 ( 0.000 17.120 -1.904) 17.226 2.408 ( 0.000 17.120 1.904) 17.226 2.492 ( 0.000 15.452 -3.578) 15.861 2.492 ( 0.000 15.452 3.578) 15.861 2.562 ( 0.000 11.091 -4.307) 11.898 2.562 ( 0.000 11.091 4.307) 11.898 2.763 ( 0.000 -4.296 -8.772) 9.768 2.763 ( 0.000 -4.296 8.772) 9.768 3.133 ( 0.000 8.271 -0.151) 8.272 3.133 ( 0.000 8.271 0.151) 8.272 3.374 ( 0.000 -1.416 -3.657) 3.922 3.374 ( 0.000 -1.416 3.657) 3.922 3.521 ( 0.000 4.324 -1.798) 4.683 3.521 ( 0.000 4.324 1.798) 4.683 3.592 ( 0.000 4.543 -0.912) 4.634 3.592 ( 0.000 4.543 0.912) 4.634 3.687 ( 0.000 4.665 -0.844) 4.740 3.687 ( 0.000 4.665 0.844) 4.740 3.924 ( 0.000 10.505 -1.008) 10.553 3.924 ( 0.000 10.505 1.008) 10.553 4.074 ( 0.000 5.417 -2.721) 6.062 4.074 ( 0.000 5.417 2.721) 6.062 4.191 ( 0.000 -0.759 -2.195) 2.322 4.191 ( 0.000 -0.759 2.195) 2.322 4.348 ( 0.000 3.613 -6.350) 7.306 4.348 ( 0.000 3.613 6.350) 7.306 4.411 ( 0.000 0.529 -3.094) 3.139 4.411 ( 0.000 0.529 3.094) 3.139 4.463 ( 0.000 -4.255 -3.377) 5.433 4.463 ( 0.000 -4.255 3.377) 5.433 4.542 ( 0.000 -3.444 -0.167) 3.448 4.542 ( 0.000 -3.444 0.167) 3.448 4.694 ( 0.000 0.930 -4.372) 4.470 4.694 ( 0.000 0.930 4.372) 4.470 4.951 ( 0.000 5.510 -1.440) 5.695 4.951 ( 0.000 5.510 1.440) 5.695 5.171 ( 0.000 2.882 -1.793) 3.394 5.171 ( 0.000 2.882 1.793) 3.394 5.258 ( 0.000 1.546 -0.570) 1.648 5.258 ( 0.000 1.546 0.570) 1.648 5.339 ( 0.000 1.062 -2.691) 2.893 5.339 ( 0.000 1.062 2.691) 2.893 5.415 ( 0.000 -1.770 -1.233) 2.157 5.415 ( 0.000 -1.770 1.233) 2.157 5.612 ( 0.000 -0.313 -3.596) 3.610 5.612 ( 0.000 -0.313 3.596) 3.610 5.690 ( 0.000 0.065 -0.276) 0.284 5.690 ( 0.000 0.065 0.276) 0.284 5.857 ( 0.000 2.377 -1.038) 2.593 5.857 ( 0.000 2.377 1.038) 2.593 5.925 ( 0.000 -0.314 -4.284) 4.295 5.925 ( 0.000 -0.314 4.284) 4.295 6.120 ( 0.000 -1.363 -1.129) 1.770 6.120 ( 0.000 -1.363 1.129) 1.770 6.324 ( 0.000 3.636 -3.865) 5.306 6.324 ( 0.000 3.636 3.865) 5.306 6.502 ( 0.000 -5.832 -1.396) 5.997 6.502 ( 0.000 -5.832 1.396) 5.997 6.728 ( 0.000 -12.232 -4.699) 13.103 6.728 ( 0.000 -12.232 4.699) 13.103 6.841 ( 0.000 -4.556 -0.465) 4.579 6.841 ( 0.000 -4.556 0.465) 4.579 7.061 ( 0.000 4.523 -5.370) 7.021 7.061 ( 0.000 4.523 5.370) 7.021 8.676 ( 0.000 -6.573 -8.289) 10.579 8.676 ( 0.000 -6.573 8.289) 10.579 8.846 ( 0.000 -2.223 -7.868) 8.176 8.846 ( 0.000 -2.223 7.868) 8.176 9.103 ( 0.000 10.642 -2.007) 10.830 9.103 ( 0.000 10.642 2.007) 10.830 9.259 ( 0.000 9.861 -4.876) 11.000 9.259 ( 0.000 9.861 4.876) 11.000 9.930 ( 0.000 -10.060 -6.088) 11.759 9.930 ( 0.000 -10.060 6.088) 11.759 10.067 ( 0.000 -11.813 -1.875) 11.961 10.067 ( 0.000 -11.813 1.875) 11.961 ======================= Grid point 152 (50/63) ======================= q-point: ( 0.25 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( 5.398 16.335 -4.461) 17.773 1.457 ( 5.398 16.335 4.461) 17.773 1.583 ( 4.502 16.618 -2.325) 17.374 1.583 ( 4.502 16.618 2.325) 17.374 1.950 ( -9.796 9.509 -2.893) 13.955 1.950 ( -9.796 9.509 2.893) 13.955 2.156 ( -14.397 8.858 -8.556) 18.945 2.156 ( -14.397 8.858 8.556) 18.945 2.374 ( 0.162 8.253 -2.342) 8.581 2.374 ( 0.162 8.253 2.342) 8.581 2.554 ( 6.273 7.118 -2.773) 9.884 2.554 ( 6.273 7.118 2.773) 9.884 2.640 ( 6.724 15.009 -2.296) 16.606 2.640 ( 6.724 15.009 2.296) 16.606 2.910 ( 5.340 6.210 -4.864) 9.525 2.910 ( 5.340 6.210 4.864) 9.525 3.138 ( 2.827 7.263 -1.855) 8.012 3.138 ( 2.827 7.263 1.855) 8.012 3.357 ( -1.873 3.132 -2.341) 4.336 3.357 ( -1.873 3.132 2.341) 4.336 3.512 ( -0.181 3.578 -6.056) 7.036 3.512 ( -0.181 3.578 6.056) 7.036 3.593 ( 1.556 2.765 -2.658) 4.139 3.593 ( 1.556 2.765 2.658) 4.139 3.710 ( -0.357 1.908 -1.855) 2.685 3.710 ( -0.357 1.908 1.855) 2.685 3.840 ( -5.215 11.435 -0.348) 12.573 3.840 ( -5.215 11.435 0.348) 12.573 4.046 ( -2.159 7.046 -1.817) 7.590 4.046 ( -2.159 7.046 1.817) 7.590 4.110 ( -6.309 -0.406 -0.540) 6.345 4.110 ( -6.309 -0.406 0.540) 6.345 4.361 ( -0.216 2.863 -5.929) 6.588 4.361 ( -0.216 2.863 5.929) 6.588 4.398 ( -0.045 -0.404 -1.337) 1.398 4.398 ( -0.045 -0.404 1.337) 1.398 4.505 ( 1.955 -2.623 -4.430) 5.507 4.505 ( 1.955 -2.623 4.430) 5.507 4.566 ( 1.781 -3.716 -4.845) 6.361 4.566 ( 1.781 -3.716 4.845) 6.361 4.686 ( 0.353 2.299 -3.835) 4.486 4.686 ( 0.353 2.299 3.835) 4.486 4.940 ( -0.593 4.125 -1.104) 4.311 4.940 ( -0.593 4.125 1.104) 4.311 5.172 ( -0.192 -0.014 -3.132) 3.138 5.172 ( -0.192 -0.014 3.132) 3.138 5.249 ( -0.677 0.004 -1.548) 1.690 5.249 ( -0.677 0.004 1.548) 1.690 5.369 ( 3.856 0.671 -1.188) 4.091 5.369 ( 3.856 0.671 1.188) 4.091 5.455 ( 0.957 -1.433 -0.936) 1.961 5.455 ( 0.957 -1.433 0.936) 1.961 5.596 ( -2.255 2.351 -1.193) 3.469 5.596 ( -2.255 2.351 1.193) 3.469 5.663 ( -0.300 2.763 -1.960) 3.401 5.663 ( -0.300 2.763 1.960) 3.401 5.835 ( -2.722 1.194 -1.323) 3.253 5.835 ( -2.722 1.194 1.323) 3.253 5.890 ( -0.608 0.648 -0.994) 1.334 5.890 ( -0.608 0.648 0.994) 1.334 6.247 ( 9.386 -4.527 -3.142) 10.884 6.247 ( 9.386 -4.527 3.142) 10.884 6.385 ( 4.215 4.900 -3.423) 7.314 6.385 ( 4.215 4.900 3.423) 7.314 6.529 ( 2.148 -5.001 -1.577) 5.667 6.529 ( 2.148 -5.001 1.577) 5.667 6.698 ( -2.964 -11.796 -5.351) 13.287 6.698 ( -2.964 -11.796 5.351) 13.287 6.817 ( -1.145 -4.332 -2.102) 4.949 6.817 ( -1.145 -4.332 2.102) 4.949 6.998 ( -5.587 3.198 -3.721) 7.435 6.998 ( -5.587 3.198 3.721) 7.435 8.693 ( 1.477 -5.835 -7.405) 9.543 8.693 ( 1.477 -5.835 7.405) 9.543 8.830 ( -1.415 -3.064 -7.164) 7.919 8.830 ( -1.415 -3.064 7.164) 7.919 9.114 ( 1.014 10.093 -2.067) 10.352 9.114 ( 1.014 10.093 2.067) 10.352 9.227 ( -2.572 11.291 -3.802) 12.189 9.227 ( -2.572 11.291 3.802) 12.189 9.946 ( 1.182 -10.272 -4.340) 11.213 9.946 ( 1.182 -10.272 4.340) 11.213 10.064 ( -0.230 -12.125 -1.610) 12.233 10.064 ( -0.230 -12.125 1.610) 12.233 ======================= Grid point 154 (51/63) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( 0.000 12.674 -0.000) 12.674 1.558 ( 0.000 12.674 0.000) 12.674 1.672 ( 0.000 14.079 -0.000) 14.079 1.672 ( 0.000 14.079 0.000) 14.079 1.831 ( 0.000 11.940 -0.000) 11.940 1.831 ( 0.000 11.940 0.000) 11.940 1.920 ( -0.000 9.600 -0.000) 9.600 1.920 ( -0.000 9.600 0.000) 9.600 2.384 ( 0.000 7.424 0.000) 7.424 2.384 ( 0.000 7.424 0.000) 7.424 2.614 ( 0.000 3.004 0.000) 3.004 2.614 ( 0.000 3.004 0.000) 3.004 2.758 ( -0.000 12.787 -0.000) 12.787 2.758 ( 0.000 12.787 0.000) 12.787 2.912 ( 0.000 14.907 0.000) 14.907 2.912 ( 0.000 14.907 0.000) 14.907 3.243 ( 0.000 7.972 0.000) 7.972 3.243 ( 0.000 7.972 0.000) 7.972 3.297 ( -0.000 3.875 -0.000) 3.875 3.297 ( -0.000 3.875 0.000) 3.875 3.552 ( -0.000 0.959 0.000) 0.959 3.552 ( 0.000 0.959 0.000) 0.959 3.592 ( 0.000 3.457 -0.000) 3.457 3.592 ( 0.000 3.457 0.000) 3.457 3.671 ( 0.000 4.365 -0.000) 4.365 3.671 ( 0.000 4.365 0.000) 4.365 3.796 ( 0.000 9.800 -0.000) 9.800 3.796 ( 0.000 9.800 0.000) 9.800 4.015 ( -0.000 -0.302 -0.000) 0.302 4.015 ( 0.000 -0.302 0.000) 0.302 4.026 ( 0.000 7.447 -0.000) 7.447 4.026 ( -0.000 7.447 0.000) 7.447 4.347 ( 0.000 2.183 0.000) 2.183 4.347 ( 0.000 2.183 0.000) 2.183 4.406 ( 0.000 -0.650 -0.000) 0.650 4.406 ( 0.000 -0.650 0.000) 0.650 4.525 ( 0.000 -2.734 -0.000) 2.734 4.525 ( 0.000 -2.734 0.000) 2.734 4.580 ( 0.000 -4.019 -0.000) 4.019 4.580 ( 0.000 -4.019 0.000) 4.019 4.702 ( 0.000 3.963 -0.000) 3.963 4.702 ( 0.000 3.963 0.000) 3.963 4.936 ( 0.000 3.118 -0.000) 3.118 4.936 ( 0.000 3.118 0.000) 3.118 5.171 ( -0.000 -1.066 -0.000) 1.066 5.171 ( 0.000 -1.066 0.000) 1.066 5.241 ( 0.000 -2.185 0.000) 2.185 5.241 ( 0.000 -2.185 0.000) 2.185 5.421 ( 0.000 -2.809 -0.000) 2.809 5.421 ( 0.000 -2.809 0.000) 2.809 5.477 ( 0.000 2.343 -0.000) 2.343 5.477 ( 0.000 2.343 0.000) 2.343 5.533 ( 0.000 3.690 0.000) 3.690 5.533 ( 0.000 3.690 0.000) 3.690 5.670 ( 0.000 4.288 0.000) 4.288 5.670 ( 0.000 4.288 0.000) 4.288 5.812 ( 0.000 1.190 0.000) 1.190 5.812 ( 0.000 1.190 0.000) 1.190 5.883 ( 0.000 -0.127 0.000) 0.127 5.883 ( 0.000 -0.127 0.000) 0.127 6.393 ( 0.000 -0.105 -0.000) 0.105 6.393 ( 0.000 -0.105 0.000) 0.105 6.428 ( -0.000 1.069 -0.000) 1.069 6.428 ( 0.000 1.069 0.000) 1.069 6.556 ( 0.000 -9.126 -0.000) 9.126 6.556 ( 0.000 -9.126 0.000) 9.126 6.637 ( 0.000 -6.759 -0.000) 6.759 6.637 ( 0.000 -6.759 0.000) 6.759 6.845 ( -0.000 -2.003 0.000) 2.003 6.845 ( -0.000 -2.003 0.000) 2.003 6.885 ( 0.000 -0.630 0.000) 0.630 6.885 ( 0.000 -0.630 0.000) 0.630 8.717 ( 0.000 -4.624 -0.000) 4.624 8.717 ( 0.000 -4.624 0.000) 4.624 8.807 ( 0.000 -4.382 -0.000) 4.382 8.807 ( 0.000 -4.382 0.000) 4.382 9.133 ( 0.000 8.122 0.000) 8.122 9.133 ( 0.000 8.122 0.000) 8.122 9.188 ( 0.000 14.030 -0.000) 14.030 9.188 ( 0.000 14.030 0.000) 14.030 9.961 ( 0.000 -10.327 -0.000) 10.327 9.961 ( 0.000 -10.327 0.000) 10.327 10.060 ( 0.000 -12.505 0.000) 12.505 10.060 ( 0.000 -12.505 0.000) 12.505 ======================= Grid point 160 (52/63) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.805 ( 0.000 21.536 -1.371) 21.579 1.805 ( 0.000 21.536 1.371) 21.579 1.952 ( 0.000 21.486 -4.669) 21.987 1.952 ( 0.000 21.486 4.669) 21.987 2.272 ( 0.000 9.009 -1.908) 9.209 2.272 ( 0.000 9.009 1.908) 9.209 2.403 ( 0.000 6.306 -4.617) 7.815 2.403 ( 0.000 6.306 4.617) 7.815 2.543 ( 0.000 1.353 -5.729) 5.886 2.543 ( 0.000 1.353 5.729) 5.886 2.662 ( 0.000 6.868 -3.675) 7.789 2.662 ( 0.000 6.868 3.675) 7.789 2.775 ( 0.000 5.043 -1.494) 5.260 2.775 ( 0.000 5.043 1.494) 5.260 2.959 ( 0.000 14.780 -5.602) 15.806 2.959 ( 0.000 14.780 5.602) 15.806 3.340 ( 0.000 7.472 -8.279) 11.152 3.340 ( 0.000 7.472 8.279) 11.152 3.391 ( 0.000 9.491 -6.775) 11.661 3.391 ( 0.000 9.491 6.775) 11.661 3.604 ( 0.000 1.524 -2.411) 2.853 3.604 ( 0.000 1.524 2.411) 2.853 3.653 ( 0.000 5.557 -4.621) 7.227 3.653 ( 0.000 5.557 4.621) 7.227 3.762 ( 0.000 3.241 -2.413) 4.040 3.762 ( 0.000 3.241 2.413) 4.040 4.030 ( 0.000 -5.829 -1.253) 5.962 4.030 ( 0.000 -5.829 1.253) 5.962 4.149 ( 0.000 2.223 -7.032) 7.375 4.149 ( 0.000 2.223 7.032) 7.375 4.257 ( 0.000 8.657 -5.145) 10.071 4.257 ( 0.000 8.657 5.145) 10.071 4.361 ( 0.000 0.948 -1.419) 1.707 4.361 ( 0.000 0.948 1.419) 1.707 4.415 ( 0.000 -0.007 -4.993) 4.993 4.415 ( 0.000 -0.007 4.993) 4.993 4.449 ( 0.000 2.064 -0.203) 2.074 4.449 ( 0.000 2.064 0.203) 2.074 4.540 ( 0.000 2.858 -0.457) 2.895 4.540 ( 0.000 2.858 0.457) 2.895 4.745 ( 0.000 3.323 -5.393) 6.334 4.745 ( 0.000 3.323 5.393) 6.334 5.092 ( 0.000 7.930 -0.249) 7.934 5.092 ( 0.000 7.930 0.249) 7.934 5.174 ( 0.000 -2.582 -0.616) 2.655 5.174 ( 0.000 -2.582 0.616) 2.655 5.295 ( 0.000 1.765 -0.633) 1.875 5.295 ( 0.000 1.765 0.633) 1.875 5.339 ( 0.000 -0.638 -1.628) 1.749 5.339 ( 0.000 -0.638 1.628) 1.749 5.415 ( 0.000 1.178 -3.109) 3.325 5.415 ( 0.000 1.178 3.109) 3.325 5.606 ( 0.000 -1.471 -2.718) 3.090 5.606 ( 0.000 -1.471 2.718) 3.090 5.679 ( 0.000 2.209 -1.192) 2.510 5.679 ( 0.000 2.209 1.192) 2.510 5.880 ( 0.000 -1.833 -3.753) 4.176 5.880 ( 0.000 -1.833 3.753) 4.176 5.963 ( 0.000 3.507 -4.530) 5.729 5.963 ( 0.000 3.507 4.530) 5.729 6.110 ( 0.000 0.380 -1.991) 2.027 6.110 ( 0.000 0.380 1.991) 2.027 6.292 ( 0.000 -7.065 -2.763) 7.586 6.292 ( 0.000 -7.065 2.763) 7.586 6.408 ( 0.000 -4.144 -1.286) 4.339 6.408 ( 0.000 -4.144 1.286) 4.339 6.548 ( 0.000 -3.343 -2.529) 4.192 6.548 ( 0.000 -3.343 2.529) 4.192 6.776 ( 0.000 -2.601 -1.059) 2.809 6.776 ( 0.000 -2.601 1.059) 2.809 7.085 ( 0.000 -1.828 -2.375) 2.997 7.085 ( 0.000 -1.828 2.375) 2.997 8.546 ( 0.000 -6.134 -5.942) 8.540 8.546 ( 0.000 -6.134 5.942) 8.540 8.776 ( 0.000 -3.650 -7.193) 8.066 8.776 ( 0.000 -3.650 7.193) 8.066 9.277 ( 0.000 5.557 -1.606) 5.785 9.277 ( 0.000 5.557 1.606) 5.785 9.435 ( 0.000 6.238 -2.485) 6.715 9.435 ( 0.000 6.238 2.485) 6.715 9.724 ( 0.000 -9.865 -7.062) 12.132 9.724 ( 0.000 -9.865 7.062) 12.132 9.856 ( 0.000 -7.299 -1.907) 7.544 9.856 ( 0.000 -7.299 1.907) 7.544 ======================= Grid point 162 (53/63) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.815 ( 1.019 18.900 -4.565) 19.470 1.815 ( 1.019 18.900 4.565) 19.470 1.965 ( 1.499 20.270 -3.933) 20.703 1.965 ( 1.499 20.270 3.933) 20.703 2.157 ( -6.559 9.919 -4.445) 12.695 2.157 ( -6.559 9.919 4.445) 12.695 2.311 ( -12.408 8.488 -4.779) 15.775 2.311 ( -12.408 8.488 4.779) 15.775 2.495 ( 3.299 5.934 -0.883) 6.847 2.495 ( 3.299 5.934 0.883) 6.847 2.670 ( 1.264 6.452 -3.665) 7.527 2.670 ( 1.264 6.452 3.665) 7.527 2.940 ( 5.602 7.523 -7.922) 12.277 2.940 ( 5.602 7.523 7.922) 12.277 3.074 ( 10.198 8.651 -3.695) 13.874 3.074 ( 10.198 8.651 3.695) 13.874 3.277 ( -0.919 5.531 -4.003) 6.889 3.277 ( -0.919 5.531 4.003) 6.889 3.470 ( 2.427 9.939 -4.164) 11.047 3.470 ( 2.427 9.939 4.164) 11.047 3.583 ( -0.729 3.581 -4.200) 5.568 3.583 ( -0.729 3.581 4.200) 5.568 3.648 ( -0.087 3.717 -2.844) 4.681 3.648 ( -0.087 3.717 2.844) 4.681 3.758 ( -0.600 3.445 -1.317) 3.736 3.758 ( -0.600 3.445 1.317) 3.736 3.953 ( -6.620 -2.642 -1.521) 7.288 3.953 ( -6.620 -2.642 1.521) 7.288 4.107 ( -2.064 2.290 -4.946) 5.828 4.107 ( -2.064 2.290 4.946) 5.828 4.225 ( -2.220 8.638 -3.576) 9.609 4.225 ( -2.220 8.638 3.576) 9.609 4.362 ( 0.192 -0.634 -2.603) 2.686 4.362 ( 0.192 -0.634 2.603) 2.686 4.428 ( -0.568 1.107 -1.508) 1.955 4.428 ( -0.568 1.107 1.508) 1.955 4.481 ( 3.107 0.713 -3.087) 4.438 4.481 ( 3.107 0.713 3.087) 4.438 4.561 ( -0.154 3.026 -3.246) 4.440 4.561 ( -0.154 3.026 3.246) 4.440 4.761 ( 2.509 4.530 -4.957) 7.168 4.761 ( 2.509 4.530 4.957) 7.168 5.047 ( -4.023 6.704 -0.906) 7.871 5.047 ( -4.023 6.704 0.906) 7.871 5.148 ( -0.036 -1.602 -2.566) 3.026 5.148 ( -0.036 -1.602 2.566) 3.026 5.259 ( -2.939 0.796 -0.770) 3.140 5.259 ( -2.939 0.796 0.770) 3.140 5.355 ( 0.911 -1.879 -2.795) 3.489 5.355 ( 0.911 -1.879 2.795) 3.489 5.439 ( 2.056 -0.372 -3.941) 4.461 5.439 ( 2.056 -0.372 3.941) 4.461 5.643 ( 1.111 0.513 -1.555) 1.979 5.643 ( 1.111 0.513 1.555) 1.979 5.701 ( 1.439 3.237 -1.048) 3.694 5.701 ( 1.439 3.237 1.048) 3.694 5.857 ( -2.508 -0.945 -3.344) 4.286 5.857 ( -2.508 -0.945 3.344) 4.286 5.921 ( -1.052 2.989 -0.294) 3.182 5.921 ( -1.052 2.989 0.294) 3.182 6.154 ( 4.748 -4.123 -0.826) 6.343 6.154 ( 4.748 -4.123 0.826) 6.343 6.360 ( 2.618 -7.599 -0.554) 8.056 6.360 ( 2.618 -7.599 0.554) 8.056 6.458 ( 3.865 -3.303 -1.111) 5.205 6.458 ( 3.865 -3.303 1.111) 5.205 6.529 ( -0.670 -1.946 -0.712) 2.178 6.529 ( -0.670 -1.946 0.712) 2.178 6.770 ( 0.396 -1.457 -2.123) 2.605 6.770 ( 0.396 -1.457 2.123) 2.605 7.018 ( -6.104 -1.323 -1.608) 6.450 7.018 ( -6.104 -1.323 1.608) 6.450 8.576 ( 2.732 -5.564 -5.926) 8.576 8.576 ( 2.732 -5.564 5.926) 8.576 8.745 ( -2.708 -4.225 -6.825) 8.471 8.745 ( -2.708 -4.225 6.825) 8.471 9.283 ( 0.540 5.705 -1.247) 5.865 9.283 ( 0.540 5.705 1.247) 5.865 9.419 ( -1.181 6.393 -1.693) 6.718 9.419 ( -1.181 6.393 1.693) 6.718 9.744 ( 1.596 -9.193 -5.631) 10.898 9.744 ( 1.596 -9.193 5.631) 10.898 9.842 ( -1.215 -8.104 -2.178) 8.479 9.842 ( -1.215 -8.104 2.178) 8.479 ======================= Grid point 164 (54/63) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.836 ( 0.000 14.798 -0.000) 14.798 1.836 ( 0.000 14.798 0.000) 14.798 1.990 ( 0.000 16.289 -0.000) 16.289 1.990 ( 0.000 16.289 0.000) 16.289 2.115 ( 0.000 15.660 -0.000) 15.660 2.115 ( 0.000 15.660 0.000) 15.660 2.118 ( -0.000 11.556 -0.000) 11.556 2.118 ( -0.000 11.556 0.000) 11.556 2.531 ( 0.000 7.585 -0.000) 7.585 2.531 ( 0.000 7.585 0.000) 7.585 2.686 ( 0.000 4.877 0.000) 4.877 2.686 ( 0.000 4.877 0.000) 4.877 3.000 ( 0.000 7.789 -0.000) 7.789 3.000 ( 0.000 7.789 0.000) 7.789 3.150 ( 0.000 6.685 -0.000) 6.685 3.150 ( 0.000 6.685 0.000) 6.685 3.398 ( 0.000 5.772 -0.000) 5.772 3.398 ( 0.000 5.772 0.000) 5.772 3.411 ( -0.000 8.665 -0.000) 8.665 3.411 ( -0.000 8.665 0.000) 8.665 3.595 ( 0.000 4.663 0.000) 4.663 3.595 ( 0.000 4.663 0.000) 4.663 3.656 ( 0.000 2.559 -0.000) 2.559 3.656 ( -0.000 2.559 0.000) 2.559 3.749 ( 0.000 1.724 -0.000) 1.724 3.749 ( 0.000 1.724 0.000) 1.724 3.849 ( 0.000 1.682 -0.000) 1.682 3.849 ( 0.000 1.682 0.000) 1.682 4.090 ( 0.000 1.189 -0.000) 1.189 4.090 ( 0.000 1.189 0.000) 1.189 4.191 ( 0.000 11.178 -0.000) 11.178 4.191 ( 0.000 11.178 0.000) 11.178 4.370 ( 0.000 -3.051 0.000) 3.051 4.370 ( 0.000 -3.051 0.000) 3.051 4.416 ( 0.000 1.058 -0.000) 1.058 4.416 ( 0.000 1.058 0.000) 1.058 4.525 ( 0.000 0.092 -0.000) 0.092 4.525 ( -0.000 0.092 0.000) 0.092 4.536 ( 0.000 4.985 -0.000) 4.985 4.536 ( 0.000 4.985 0.000) 4.985 4.812 ( -0.000 6.699 -0.000) 6.699 4.812 ( 0.000 6.699 0.000) 6.699 4.983 ( 0.000 2.039 -0.000) 2.039 4.983 ( 0.000 2.039 0.000) 2.039 5.178 ( -0.000 1.839 -0.000) 1.839 5.178 ( 0.000 1.839 0.000) 1.839 5.208 ( 0.000 -1.168 0.000) 1.168 5.208 ( 0.000 -1.168 0.000) 1.168 5.355 ( -0.000 -3.129 -0.000) 3.129 5.355 ( 0.000 -3.129 0.000) 3.129 5.490 ( 0.000 -1.024 -0.000) 1.024 5.490 ( 0.000 -1.024 0.000) 1.024 5.617 ( -0.000 4.137 -0.000) 4.137 5.617 ( 0.000 4.137 0.000) 4.137 5.708 ( 0.000 -0.202 -0.000) 0.202 5.708 ( 0.000 -0.202 0.000) 0.202 5.877 ( -0.000 -0.587 -0.000) 0.587 5.877 ( -0.000 -0.587 0.000) 0.587 5.883 ( 0.000 5.199 -0.000) 5.199 5.883 ( 0.000 5.199 0.000) 5.199 6.258 ( 0.000 -11.128 -0.000) 11.128 6.258 ( 0.000 -11.128 0.000) 11.128 6.336 ( -0.000 -4.352 -0.000) 4.352 6.336 ( -0.000 -4.352 0.000) 4.352 6.506 ( 0.000 -1.046 -0.000) 1.046 6.506 ( 0.000 -1.046 0.000) 1.046 6.534 ( -0.000 -3.504 -0.000) 3.504 6.534 ( 0.000 -3.504 0.000) 3.504 6.829 ( -0.000 -0.469 -0.000) 0.469 6.829 ( -0.000 -0.469 0.000) 0.469 6.888 ( 0.000 -0.347 0.000) 0.347 6.888 ( 0.000 -0.347 0.000) 0.347 8.628 ( 0.000 -4.053 0.000) 4.053 8.628 ( -0.000 -4.053 0.000) 4.053 8.694 ( 0.000 -5.737 -0.000) 5.737 8.694 ( 0.000 -5.737 0.000) 5.737 9.291 ( 0.000 5.866 0.000) 5.866 9.291 ( 0.000 5.866 0.000) 5.866 9.404 ( 0.000 6.540 -0.000) 6.540 9.404 ( 0.000 6.540 0.000) 6.540 9.769 ( 0.000 -7.604 -0.000) 7.604 9.769 ( 0.000 -7.604 0.000) 7.604 9.821 ( 0.000 -9.841 0.000) 9.841 9.821 ( -0.000 -9.841 0.000) 9.841 ======================= Grid point 170 (55/63) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.222 ( 0.000 19.229 -3.681) 19.579 2.222 ( 0.000 19.229 3.681) 19.579 2.338 ( 0.000 12.826 -0.566) 12.838 2.338 ( 0.000 12.826 0.566) 12.838 2.434 ( 0.000 9.549 -0.854) 9.587 2.434 ( 0.000 9.549 0.854) 9.587 2.507 ( 0.000 4.400 -4.489) 6.286 2.507 ( 0.000 4.400 4.489) 6.286 2.643 ( 0.000 8.124 -5.386) 9.747 2.643 ( 0.000 8.124 5.386) 9.747 2.738 ( 0.000 3.299 -2.832) 4.347 2.738 ( 0.000 3.299 2.832) 4.347 2.907 ( 0.000 7.077 -2.070) 7.373 2.907 ( 0.000 7.077 2.070) 7.373 3.144 ( 0.000 5.640 -7.080) 9.052 3.144 ( 0.000 5.640 7.080) 9.052 3.389 ( 0.000 1.631 -3.422) 3.791 3.389 ( 0.000 1.631 3.422) 3.791 3.559 ( 0.000 1.344 -5.878) 6.030 3.559 ( 0.000 1.344 5.878) 6.030 3.669 ( 0.000 1.354 -4.631) 4.825 3.669 ( 0.000 1.354 4.631) 4.825 3.789 ( 0.000 7.596 -0.527) 7.614 3.789 ( 0.000 7.596 0.527) 7.614 3.870 ( 0.000 2.617 -5.021) 5.662 3.870 ( 0.000 2.617 5.021) 5.662 3.882 ( 0.000 -2.060 -0.023) 2.060 3.882 ( 0.000 -2.060 0.023) 2.060 4.194 ( 0.000 4.655 -5.790) 7.429 4.194 ( 0.000 4.655 5.790) 7.429 4.264 ( 0.000 -1.276 -4.356) 4.539 4.264 ( 0.000 -1.276 4.356) 4.539 4.411 ( 0.000 -0.593 -4.815) 4.852 4.411 ( 0.000 -0.593 4.815) 4.852 4.486 ( 0.000 1.629 -1.690) 2.347 4.486 ( 0.000 1.629 1.690) 2.347 4.490 ( 0.000 1.457 -4.692) 4.913 4.490 ( 0.000 1.457 4.692) 4.913 4.638 ( 0.000 7.554 -0.420) 7.566 4.638 ( 0.000 7.554 0.420) 7.566 4.798 ( 0.000 1.450 -6.801) 6.954 4.798 ( 0.000 1.450 6.801) 6.954 5.096 ( 0.000 -2.172 -1.223) 2.492 5.096 ( 0.000 -2.172 1.223) 2.492 5.235 ( 0.000 1.614 -1.802) 2.419 5.235 ( 0.000 1.614 1.802) 2.419 5.277 ( 0.000 -3.546 -2.281) 4.216 5.277 ( 0.000 -3.546 2.281) 4.216 5.349 ( 0.000 4.300 -1.986) 4.737 5.349 ( 0.000 4.300 1.986) 4.737 5.458 ( 0.000 2.907 -2.134) 3.606 5.458 ( 0.000 2.907 2.134) 3.606 5.607 ( 0.000 2.862 -1.861) 3.414 5.607 ( 0.000 2.862 1.861) 3.414 5.761 ( 0.000 3.706 -3.959) 5.423 5.761 ( 0.000 3.706 3.959) 5.423 5.829 ( 0.000 -1.933 -1.398) 2.385 5.829 ( 0.000 -1.933 1.398) 2.385 6.003 ( 0.000 0.644 -1.887) 1.994 6.003 ( 0.000 0.644 1.887) 1.994 6.069 ( 0.000 -4.675 -0.850) 4.752 6.069 ( 0.000 -4.675 0.850) 4.752 6.215 ( 0.000 1.956 -0.323) 1.983 6.215 ( 0.000 1.956 0.323) 1.983 6.344 ( 0.000 -2.713 -3.220) 4.211 6.344 ( 0.000 -2.713 3.220) 4.211 6.503 ( 0.000 -3.136 -0.311) 3.151 6.503 ( 0.000 -3.136 0.311) 3.151 6.727 ( 0.000 -2.443 -0.159) 2.448 6.727 ( 0.000 -2.443 0.159) 2.448 7.010 ( 0.000 -4.926 -0.392) 4.942 7.010 ( 0.000 -4.926 0.392) 4.942 8.442 ( 0.000 -4.135 -3.682) 5.537 8.442 ( 0.000 -4.135 3.682) 5.537 8.718 ( 0.000 -2.012 -4.916) 5.312 8.718 ( 0.000 -2.012 4.916) 5.312 9.287 ( 0.000 -3.853 -1.416) 4.105 9.287 ( 0.000 -3.853 1.416) 4.105 9.449 ( 0.000 -5.482 -4.894) 7.349 9.449 ( 0.000 -5.482 4.894) 7.349 9.614 ( 0.000 0.759 -3.444) 3.526 9.614 ( 0.000 0.759 3.444) 3.526 9.819 ( 0.000 2.287 -0.478) 2.336 9.819 ( 0.000 2.287 0.478) 2.336 ======================= Grid point 172 (56/63) ======================= q-point: ( 0.25 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.181 ( -3.537 16.601 -0.757) 16.990 2.181 ( -3.537 16.601 0.757) 16.990 2.293 ( -2.729 8.680 -5.438) 10.600 2.293 ( -2.729 8.680 5.438) 10.600 2.376 ( -0.658 15.605 -1.806) 15.723 2.376 ( -0.658 15.605 1.806) 15.723 2.517 ( -6.500 10.853 -1.096) 12.698 2.517 ( -6.500 10.853 1.096) 12.698 2.627 ( 5.044 7.110 -1.914) 8.925 2.627 ( 5.044 7.110 1.914) 8.925 2.801 ( 1.393 5.988 -2.119) 6.503 2.801 ( 1.393 5.988 2.119) 6.503 2.996 ( 6.665 1.850 -7.592) 10.270 2.996 ( 6.665 1.850 7.592) 10.270 3.200 ( 4.153 3.376 -2.510) 5.911 3.200 ( 4.153 3.376 2.510) 5.911 3.352 ( -0.357 3.241 -1.445) 3.567 3.352 ( -0.357 3.241 1.445) 3.567 3.575 ( 1.146 0.273 -3.407) 3.605 3.575 ( 1.146 0.273 3.407) 3.605 3.652 ( -2.306 0.765 -4.275) 4.917 3.652 ( -2.306 0.765 4.275) 4.917 3.751 ( -2.650 1.796 -1.529) 3.547 3.751 ( -2.650 1.796 1.529) 3.547 3.832 ( -3.119 2.578 -2.930) 4.996 3.832 ( -3.119 2.578 2.930) 4.996 3.934 ( 2.830 4.760 -0.392) 5.551 3.934 ( 2.830 4.760 0.392) 5.551 4.163 ( -2.230 5.122 -3.343) 6.510 4.163 ( -2.230 5.122 3.343) 6.510 4.269 ( 2.216 -1.361 -2.750) 3.785 4.269 ( 2.216 -1.361 2.750) 3.785 4.366 ( -6.257 -0.493 -3.132) 7.015 4.366 ( -6.257 -0.493 3.132) 7.015 4.452 ( -2.568 -0.675 -3.128) 4.103 4.452 ( -2.568 -0.675 3.128) 4.103 4.529 ( 4.710 1.830 -2.376) 5.583 4.529 ( 4.710 1.830 2.376) 5.583 4.646 ( -0.260 5.760 -1.357) 5.924 4.646 ( -0.260 5.760 1.357) 5.924 4.838 ( 4.678 2.792 -5.849) 7.993 4.838 ( 4.678 2.792 5.849) 7.993 5.124 ( 1.674 0.356 -3.862) 4.224 5.124 ( 1.674 0.356 3.862) 4.224 5.171 ( -4.982 1.936 -3.834) 6.577 5.171 ( -4.982 1.936 3.834) 6.577 5.298 ( -1.828 2.898 -3.416) 4.838 5.298 ( -1.828 2.898 3.416) 4.838 5.336 ( 0.609 2.566 -0.057) 2.638 5.336 ( 0.609 2.566 0.057) 2.638 5.437 ( 0.212 0.662 -4.026) 4.085 5.437 ( 0.212 0.662 4.026) 4.085 5.626 ( 1.872 -0.849 -1.802) 2.734 5.626 ( 1.872 -0.849 1.802) 2.734 5.773 ( -4.985 -0.053 -3.127) 5.885 5.773 ( -4.985 -0.053 3.127) 5.885 5.829 ( 3.579 2.013 -3.366) 5.309 5.829 ( 3.579 2.013 3.366) 5.309 5.969 ( 0.226 1.055 -1.594) 1.924 5.969 ( 0.226 1.055 1.594) 1.924 6.093 ( 0.631 -1.780 -3.830) 4.271 6.093 ( 0.631 -1.780 3.830) 4.271 6.242 ( 1.782 -2.620 -1.373) 3.453 6.242 ( 1.782 -2.620 1.373) 3.453 6.401 ( 3.885 -2.737 -1.218) 4.906 6.401 ( 3.885 -2.737 1.218) 4.906 6.485 ( -1.324 -3.852 -1.903) 4.496 6.485 ( -1.324 -3.852 1.903) 4.496 6.743 ( 2.095 -1.427 -1.315) 2.856 6.743 ( 2.095 -1.427 1.315) 2.856 6.958 ( -4.699 -4.028 -0.900) 6.254 6.958 ( -4.699 -4.028 0.900) 6.254 8.481 ( 3.618 -3.775 -3.847) 6.491 8.481 ( 3.618 -3.775 3.847) 6.491 8.678 ( -3.640 -2.433 -4.731) 6.446 8.678 ( -3.640 -2.433 4.731) 6.446 9.300 ( 1.182 -3.451 -1.276) 3.865 9.300 ( 1.182 -3.451 1.276) 3.865 9.427 ( -1.725 -5.289 -3.421) 6.531 9.427 ( -1.725 -5.289 3.421) 6.531 9.649 ( 2.955 0.699 -2.389) 3.864 9.649 ( 2.955 0.699 2.389) 3.864 9.793 ( -2.398 1.969 -0.652) 3.171 9.793 ( -2.398 1.969 0.652) 3.171 ======================= Grid point 174 (57/63) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.135 ( 0.000 14.629 -0.000) 14.629 2.135 ( 0.000 14.629 0.000) 14.629 2.263 ( 0.000 11.296 -0.000) 11.296 2.263 ( 0.000 11.296 0.000) 11.296 2.402 ( 0.000 15.064 -0.000) 15.064 2.402 ( 0.000 15.064 0.000) 15.064 2.412 ( -0.000 13.114 -0.000) 13.114 2.412 ( 0.000 13.114 0.000) 13.114 2.685 ( 0.000 7.577 -0.000) 7.577 2.685 ( 0.000 7.577 0.000) 7.577 2.808 ( 0.000 6.853 -0.000) 6.853 2.808 ( 0.000 6.853 0.000) 6.853 3.075 ( 0.000 1.831 -0.000) 1.831 3.075 ( 0.000 1.831 0.000) 1.831 3.218 ( 0.000 1.653 -0.000) 1.653 3.218 ( 0.000 1.653 0.000) 1.653 3.475 ( 0.000 2.564 -0.000) 2.564 3.475 ( 0.000 2.564 0.000) 2.564 3.503 ( -0.000 0.901 -0.000) 0.901 3.503 ( -0.000 0.901 0.000) 0.901 3.652 ( -0.000 -2.511 0.000) 2.511 3.652 ( 0.000 -2.511 0.000) 2.511 3.712 ( -0.000 -3.457 -0.000) 3.457 3.712 ( 0.000 -3.457 0.000) 3.457 3.764 ( 0.000 8.214 0.000) 8.214 3.764 ( 0.000 8.214 0.000) 8.214 3.969 ( 0.000 6.725 -0.000) 6.725 3.969 ( -0.000 6.725 0.000) 6.725 4.142 ( 0.000 4.302 -0.000) 4.302 4.142 ( 0.000 4.302 0.000) 4.302 4.273 ( 0.000 -1.716 -0.000) 1.716 4.273 ( 0.000 -1.716 0.000) 1.716 4.329 ( -0.000 0.064 -0.000) 0.064 4.329 ( 0.000 0.064 0.000) 0.064 4.394 ( 0.000 -2.236 -0.000) 2.236 4.394 ( 0.000 -2.236 0.000) 2.236 4.603 ( 0.000 5.027 -0.000) 5.027 4.603 ( -0.000 5.027 0.000) 5.027 4.632 ( 0.000 3.164 -0.000) 3.164 4.632 ( 0.000 3.164 0.000) 3.164 4.953 ( -0.000 5.710 -0.000) 5.710 4.953 ( -0.000 5.710 0.000) 5.710 5.015 ( 0.000 -0.396 -0.000) 0.396 5.015 ( 0.000 -0.396 0.000) 0.396 5.210 ( 0.000 3.116 -0.000) 3.116 5.210 ( 0.000 3.116 0.000) 3.116 5.237 ( -0.000 5.134 -0.000) 5.134 5.237 ( -0.000 5.134 0.000) 5.134 5.345 ( 0.000 2.293 0.000) 2.293 5.345 ( 0.000 2.293 0.000) 2.293 5.455 ( 0.000 -2.151 -0.000) 2.151 5.455 ( 0.000 -2.151 0.000) 2.151 5.674 ( -0.000 1.366 -0.000) 1.366 5.674 ( -0.000 1.366 0.000) 1.366 5.676 ( 0.000 -2.546 -0.000) 2.546 5.676 ( 0.000 -2.546 0.000) 2.546 5.876 ( -0.000 1.122 -0.000) 1.122 5.876 ( -0.000 1.122 0.000) 1.122 5.971 ( 0.000 2.326 0.000) 2.326 5.971 ( 0.000 2.326 0.000) 2.326 6.113 ( 0.000 -2.055 -0.000) 2.055 6.113 ( 0.000 -2.055 0.000) 2.055 6.256 ( 0.000 -3.637 -0.000) 3.637 6.256 ( 0.000 -3.637 0.000) 3.637 6.451 ( -0.000 -4.470 0.000) 4.470 6.451 ( 0.000 -4.470 0.000) 4.470 6.465 ( -0.000 -3.933 -0.000) 3.933 6.465 ( 0.000 -3.933 0.000) 3.933 6.811 ( -0.000 -1.302 -0.000) 1.302 6.811 ( -0.000 -1.302 0.000) 1.302 6.858 ( 0.000 -2.383 -0.000) 2.383 6.858 ( 0.000 -2.383 0.000) 2.383 8.562 ( 0.000 -2.488 0.000) 2.488 8.562 ( -0.000 -2.488 0.000) 2.488 8.598 ( 0.000 -3.773 -0.000) 3.773 8.598 ( 0.000 -3.773 0.000) 3.773 9.319 ( 0.000 -2.704 -0.000) 2.704 9.319 ( 0.000 -2.704 0.000) 2.704 9.402 ( 0.000 -5.630 -0.000) 5.630 9.402 ( 0.000 -5.630 0.000) 5.630 9.707 ( 0.000 1.177 -0.000) 1.177 9.707 ( 0.000 1.177 0.000) 1.177 9.741 ( -0.000 1.295 0.000) 1.295 9.741 ( 0.000 1.295 0.000) 1.295 ======================= Grid point 180 (58/63) ======================= q-point: ( 0.00 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.408 ( 0.000 0.555 -1.594) 1.688 2.408 ( 0.000 0.555 1.594) 1.688 2.510 ( 0.000 5.907 -1.603) 6.121 2.510 ( 0.000 5.907 1.603) 6.121 2.594 ( 0.000 6.004 -2.729) 6.595 2.594 ( 0.000 6.004 2.729) 6.595 2.701 ( 0.000 12.018 -2.337) 12.243 2.701 ( 0.000 12.018 2.337) 12.243 2.757 ( 0.000 4.196 -0.617) 4.241 2.757 ( 0.000 4.196 0.617) 4.241 2.888 ( 0.000 8.875 -2.403) 9.194 2.888 ( 0.000 8.875 2.403) 9.194 3.037 ( 0.000 5.406 -0.701) 5.452 3.037 ( 0.000 5.406 0.701) 5.452 3.224 ( 0.000 3.348 -4.934) 5.963 3.224 ( 0.000 3.348 4.934) 5.963 3.397 ( 0.000 -1.043 -1.054) 1.483 3.397 ( 0.000 -1.043 1.054) 1.483 3.564 ( 0.000 -1.303 -2.975) 3.248 3.564 ( 0.000 -1.303 2.975) 3.248 3.616 ( 0.000 -4.284 -1.964) 4.712 3.616 ( 0.000 -4.284 1.964) 4.712 3.772 ( 0.000 -0.633 -4.820) 4.861 3.772 ( 0.000 -0.633 4.820) 4.861 3.901 ( 0.000 -1.057 -0.714) 1.275 3.901 ( 0.000 -1.057 0.714) 1.275 3.999 ( 0.000 7.959 -0.417) 7.969 3.999 ( 0.000 7.959 0.417) 7.969 4.239 ( 0.000 0.657 -1.771) 1.889 4.239 ( 0.000 0.657 1.771) 1.889 4.316 ( 0.000 2.151 -1.250) 2.489 4.316 ( 0.000 2.151 1.250) 2.489 4.370 ( 0.000 -4.808 -3.692) 6.062 4.370 ( 0.000 -4.808 3.692) 6.062 4.444 ( 0.000 -1.705 -2.420) 2.960 4.444 ( 0.000 -1.705 2.420) 2.960 4.530 ( 0.000 2.254 -0.414) 2.291 4.530 ( 0.000 2.254 0.414) 2.291 4.758 ( 0.000 3.192 -3.843) 4.996 4.758 ( 0.000 3.192 3.843) 4.996 4.804 ( 0.000 0.008 -8.512) 8.512 4.804 ( 0.000 0.008 8.512) 8.512 5.073 ( 0.000 -0.402 -3.462) 3.486 5.073 ( 0.000 -0.402 3.462) 3.486 5.206 ( 0.000 -2.563 -0.605) 2.633 5.206 ( 0.000 -2.563 0.605) 2.633 5.238 ( 0.000 0.282 -3.165) 3.177 5.238 ( 0.000 0.282 3.165) 3.177 5.446 ( 0.000 3.624 -3.116) 4.779 5.446 ( 0.000 3.624 3.116) 4.779 5.515 ( 0.000 2.523 -0.238) 2.534 5.515 ( 0.000 2.523 0.238) 2.534 5.698 ( 0.000 2.977 -0.311) 2.994 5.698 ( 0.000 2.977 0.311) 2.994 5.728 ( 0.000 -1.237 -1.788) 2.174 5.728 ( 0.000 -1.237 1.788) 2.174 5.880 ( 0.000 2.862 -1.297) 3.143 5.880 ( 0.000 2.862 1.297) 3.143 6.020 ( 0.000 -0.921 -1.574) 1.824 6.020 ( 0.000 -0.921 1.574) 1.824 6.037 ( 0.000 4.455 -1.408) 4.672 6.037 ( 0.000 4.455 1.408) 4.672 6.265 ( 0.000 0.679 -1.606) 1.743 6.265 ( 0.000 0.679 1.606) 1.743 6.290 ( 0.000 -1.501 -3.508) 3.816 6.290 ( 0.000 -1.501 3.508) 3.816 6.404 ( 0.000 -6.371 -0.814) 6.423 6.404 ( 0.000 -6.371 0.814) 6.423 6.682 ( 0.000 -1.790 -0.405) 1.835 6.682 ( 0.000 -1.790 0.405) 1.835 6.920 ( 0.000 -3.450 -1.323) 3.695 6.920 ( 0.000 -3.450 1.323) 3.695 8.381 ( 0.000 -1.939 -1.740) 2.606 8.381 ( 0.000 -1.939 1.740) 2.606 8.693 ( 0.000 -0.690 -2.483) 2.577 8.693 ( 0.000 -0.690 2.483) 2.577 9.194 ( 0.000 -4.073 -0.498) 4.103 9.194 ( 0.000 -4.073 0.498) 4.103 9.336 ( 0.000 -4.248 -3.777) 5.684 9.336 ( 0.000 -4.248 3.777) 5.684 9.657 ( 0.000 2.000 -1.123) 2.294 9.657 ( 0.000 2.000 1.123) 2.294 9.876 ( 0.000 2.482 -0.317) 2.502 9.876 ( 0.000 2.482 0.317) 2.502 ======================= Grid point 182 (59/63) ======================= q-point: ( 0.25 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.389 ( -0.748 5.319 -3.910) 6.644 2.389 ( -0.748 5.319 3.910) 6.644 2.480 ( -1.214 8.366 -4.649) 9.648 2.480 ( -1.214 8.366 4.649) 9.648 2.600 ( -0.725 5.110 -0.288) 5.170 2.600 ( -0.725 5.110 0.288) 5.170 2.695 ( -4.476 5.673 -1.452) 7.371 2.695 ( -4.476 5.673 1.452) 7.371 2.778 ( 4.849 8.942 -1.320) 10.257 2.778 ( 4.849 8.942 1.320) 10.257 2.915 ( 1.461 5.676 -2.109) 6.229 2.915 ( 1.461 5.676 2.109) 6.229 3.083 ( 4.738 5.719 -2.163) 7.735 3.083 ( 4.738 5.719 2.163) 7.735 3.239 ( 0.685 1.976 -2.302) 3.110 3.239 ( 0.685 1.976 2.302) 3.110 3.394 ( 1.288 -0.032 -2.109) 2.471 3.394 ( 1.288 -0.032 2.109) 2.471 3.565 ( 0.207 -1.174 -2.369) 2.652 3.565 ( 0.207 -1.174 2.369) 2.652 3.602 ( -1.438 -4.482 -2.547) 5.352 3.602 ( -1.438 -4.482 2.547) 5.352 3.716 ( -5.727 -0.446 -4.133) 7.077 3.716 ( -5.727 -0.446 4.133) 7.077 3.900 ( -0.311 0.223 -1.896) 1.934 3.900 ( -0.311 0.223 1.896) 1.934 4.005 ( -0.354 2.764 -0.225) 2.796 4.005 ( -0.354 2.764 0.225) 2.796 4.237 ( 0.249 2.395 -0.311) 2.428 4.237 ( 0.249 2.395 0.311) 2.428 4.283 ( 0.387 0.237 -2.340) 2.384 4.283 ( 0.387 0.237 2.340) 2.384 4.346 ( -6.493 -1.524 -1.499) 6.836 4.346 ( -6.493 -1.524 1.499) 6.836 4.446 ( -3.757 2.216 -1.827) 4.728 4.446 ( -3.757 2.216 1.827) 4.728 4.509 ( 7.281 -2.877 -4.182) 8.876 4.509 ( 7.281 -2.877 4.182) 8.876 4.737 ( -2.561 2.683 -1.950) 4.190 4.737 ( -2.561 2.683 1.950) 4.190 4.856 ( 4.468 -1.018 -4.533) 6.446 4.856 ( 4.468 -1.018 4.533) 6.446 5.111 ( -5.261 -1.590 -2.250) 5.939 5.111 ( -5.261 -1.590 2.250) 5.939 5.208 ( 7.554 3.175 -2.503) 8.568 5.208 ( 7.554 3.175 2.503) 8.568 5.309 ( 4.819 -0.143 -2.097) 5.258 5.309 ( 4.819 -0.143 2.097) 5.258 5.426 ( -0.894 3.163 -2.111) 3.907 5.426 ( -0.894 3.163 2.111) 3.907 5.511 ( -2.624 5.343 -1.703) 6.191 5.511 ( -2.624 5.343 1.703) 6.191 5.616 ( -1.717 -1.258 -1.031) 2.365 5.616 ( -1.717 -1.258 1.031) 2.365 5.754 ( -2.075 2.366 -2.050) 3.756 5.754 ( -2.075 2.366 2.050) 3.756 5.910 ( 2.416 2.019 -3.093) 4.414 5.910 ( 2.416 2.019 3.093) 4.414 5.985 ( -1.426 2.364 -1.614) 3.198 5.985 ( -1.426 2.364 1.614) 3.198 6.073 ( 2.546 -0.458 -2.073) 3.315 6.073 ( 2.546 -0.458 2.073) 3.315 6.226 ( -2.135 -0.489 -2.841) 3.587 6.226 ( -2.135 -0.489 2.841) 3.587 6.345 ( 2.477 -2.697 -1.093) 3.821 6.345 ( 2.477 -2.697 1.093) 3.821 6.378 ( -1.757 -5.951 -0.967) 6.279 6.378 ( -1.757 -5.951 0.967) 6.279 6.714 ( 2.967 -1.321 -0.928) 3.378 6.714 ( 2.967 -1.321 0.928) 3.378 6.884 ( -3.276 -2.847 -1.334) 4.541 6.884 ( -3.276 -2.847 1.334) 4.541 8.427 ( 4.124 -1.757 -1.839) 4.845 8.427 ( 4.124 -1.757 1.839) 4.845 8.646 ( -4.244 -0.938 -2.366) 4.949 8.646 ( -4.244 -0.938 2.366) 4.949 9.215 ( 1.813 -3.817 -0.862) 4.313 9.215 ( 1.813 -3.817 0.862) 4.313 9.317 ( -1.725 -4.231 -3.066) 5.503 9.317 ( -1.725 -4.231 3.066) 5.503 9.691 ( 3.038 2.069 -0.842) 3.771 9.691 ( 3.038 2.069 0.842) 3.771 9.846 ( -2.768 2.355 -0.336) 3.650 9.846 ( -2.768 2.355 0.336) 3.650 ======================= Grid point 184 (60/63) ======================= q-point: (-0.50 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.394 ( 0.000 10.698 0.000) 10.698 2.394 ( 0.000 10.698 0.000) 10.698 2.456 ( 0.000 7.675 -0.000) 7.675 2.456 ( 0.000 7.675 0.000) 7.675 2.605 ( -0.000 5.458 -0.000) 5.458 2.605 ( 0.000 5.458 0.000) 5.458 2.621 ( 0.000 5.234 -0.000) 5.234 2.621 ( -0.000 5.234 0.000) 5.234 2.832 ( 0.000 7.366 0.000) 7.366 2.832 ( 0.000 7.366 0.000) 7.366 2.928 ( 0.000 4.467 0.000) 4.467 2.928 ( 0.000 4.467 0.000) 4.467 3.155 ( 0.000 6.941 -0.000) 6.941 3.155 ( 0.000 6.941 0.000) 6.941 3.249 ( 0.000 1.909 0.000) 1.909 3.249 ( -0.000 1.909 0.000) 1.909 3.488 ( 0.000 -1.748 -0.000) 1.748 3.488 ( 0.000 -1.748 0.000) 1.748 3.512 ( -0.000 -0.295 -0.000) 0.295 3.512 ( 0.000 -0.295 0.000) 0.295 3.591 ( -0.000 -2.531 0.000) 2.531 3.591 ( 0.000 -2.531 0.000) 2.531 3.608 ( -0.000 -5.413 -0.000) 5.413 3.608 ( 0.000 -5.413 0.000) 5.413 3.890 ( 0.000 3.896 -0.000) 3.896 3.890 ( 0.000 3.896 0.000) 3.896 3.995 ( 0.000 -2.824 -0.000) 2.824 3.995 ( 0.000 -2.824 0.000) 2.824 4.246 ( -0.000 5.159 -0.000) 5.159 4.246 ( -0.000 5.159 0.000) 5.159 4.252 ( 0.000 -0.791 -0.000) 0.791 4.252 ( 0.000 -0.791 0.000) 0.791 4.341 ( 0.000 -2.291 -0.000) 2.291 4.341 ( 0.000 -2.291 0.000) 2.291 4.373 ( 0.000 4.037 -0.000) 4.037 4.373 ( 0.000 4.037 0.000) 4.037 4.643 ( 0.000 -0.565 0.000) 0.565 4.643 ( -0.000 -0.565 0.000) 0.565 4.668 ( 0.000 0.483 -0.000) 0.483 4.668 ( 0.000 0.483 -0.000) 0.483 4.964 ( -0.000 -3.020 -0.000) 3.020 4.964 ( -0.000 -3.020 0.000) 3.020 4.976 ( 0.000 -1.821 -0.000) 1.821 4.976 ( 0.000 -1.821 0.000) 1.821 5.353 ( 0.000 3.195 -0.000) 3.195 5.353 ( 0.000 3.195 -0.000) 3.195 5.359 ( -0.000 7.006 -0.000) 7.006 5.359 ( -0.000 7.006 0.000) 7.006 5.418 ( 0.000 0.444 0.000) 0.444 5.418 ( -0.000 0.444 0.000) 0.444 5.425 ( 0.000 5.856 -0.000) 5.856 5.425 ( 0.000 5.856 0.000) 5.856 5.652 ( 0.000 1.045 -0.000) 1.045 5.652 ( 0.000 1.045 0.000) 1.045 5.684 ( 0.000 0.226 -0.000) 0.226 5.684 ( 0.000 0.226 0.000) 0.226 5.929 ( 0.000 3.878 -0.000) 3.878 5.929 ( 0.000 3.878 0.000) 3.878 5.976 ( -0.000 -0.441 -0.000) 0.441 5.976 ( 0.000 -0.441 0.000) 0.441 6.136 ( 0.000 1.463 -0.000) 1.463 6.136 ( 0.000 1.463 0.000) 1.463 6.175 ( 0.000 -4.749 -0.000) 4.749 6.175 ( 0.000 -4.749 0.000) 4.749 6.347 ( 0.000 -4.734 -0.000) 4.734 6.347 ( 0.000 -4.734 0.000) 4.734 6.380 ( 0.000 -4.041 -0.000) 4.041 6.380 ( 0.000 -4.041 0.000) 4.041 6.786 ( -0.000 -0.987 -0.000) 0.987 6.786 ( -0.000 -0.987 0.000) 0.987 6.809 ( 0.000 -2.203 -0.000) 2.203 6.809 ( 0.000 -2.203 0.000) 2.203 8.528 ( -0.000 -0.948 0.000) 0.948 8.528 ( 0.000 -0.948 0.000) 0.948 8.543 ( -0.000 -1.800 -0.000) 1.800 8.543 ( 0.000 -1.800 0.000) 1.800 9.250 ( -0.000 -2.940 -0.000) 2.940 9.250 ( 0.000 -2.940 0.000) 2.940 9.283 ( 0.000 -4.869 0.000) 4.869 9.283 ( 0.000 -4.869 0.000) 4.869 9.757 ( -0.000 2.702 -0.000) 2.702 9.757 ( 0.000 2.702 0.000) 2.702 9.783 ( -0.000 1.684 0.000) 1.684 9.783 ( 0.000 1.684 0.000) 1.684 ======================= Grid point 190 (61/63) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.410 ( 0.000 0.000 -0.000) 0.000 2.410 ( 0.000 0.000 0.000) 0.000 2.545 ( 0.000 0.000 0.000) 0.000 2.545 ( 0.000 0.000 0.000) 0.000 2.667 ( 0.000 0.000 0.000) 0.000 2.667 ( 0.000 0.000 0.000) 0.000 2.807 ( 0.000 0.000 0.000) 0.000 2.807 ( 0.000 0.000 0.000) 0.000 2.854 ( 0.000 0.000 0.000) 0.000 2.854 ( 0.000 0.000 0.000) 0.000 2.966 ( 0.000 0.000 0.000) 0.000 2.966 ( 0.000 0.000 -0.000) 0.000 3.102 ( 0.000 0.000 -0.000) 0.000 3.102 ( 0.000 0.000 0.000) 0.000 3.279 ( 0.000 0.000 -0.000) 0.000 3.279 ( 0.000 0.000 0.000) 0.000 3.370 ( 0.000 0.000 0.000) 0.000 3.370 ( 0.000 0.000 0.000) 0.000 3.520 ( 0.000 0.000 -0.000) 0.000 3.520 ( 0.000 0.000 0.000) 0.000 3.578 ( 0.000 0.000 -0.000) 0.000 3.578 ( 0.000 0.000 0.000) 0.000 3.797 ( 0.000 0.000 -0.000) 0.000 3.797 ( 0.000 0.000 0.000) 0.000 3.862 ( 0.000 0.000 -0.000) 0.000 3.862 ( 0.000 0.000 0.000) 0.000 4.103 ( 0.000 0.000 0.000) 0.000 4.103 ( 0.000 0.000 0.000) 0.000 4.254 ( 0.000 0.000 -0.000) 0.000 4.254 ( 0.000 0.000 0.000) 0.000 4.286 ( 0.000 0.000 0.000) 0.000 4.286 ( 0.000 0.000 0.000) 0.000 4.333 ( 0.000 0.000 -0.000) 0.000 4.333 ( 0.000 0.000 0.000) 0.000 4.418 ( 0.000 0.000 0.000) 0.000 4.418 ( 0.000 0.000 0.000) 0.000 4.555 ( 0.000 0.000 -0.000) 0.000 4.555 ( 0.000 0.000 0.000) 0.000 4.774 ( 0.000 0.000 -0.000) 0.000 4.774 ( 0.000 0.000 0.000) 0.000 4.812 ( 0.000 0.000 -0.000) 0.000 4.812 ( 0.000 0.000 0.000) 0.000 5.082 ( 0.000 0.000 -0.000) 0.000 5.082 ( 0.000 0.000 0.000) 0.000 5.172 ( 0.000 0.000 -0.000) 0.000 5.172 ( 0.000 0.000 0.000) 0.000 5.246 ( 0.000 0.000 -0.000) 0.000 5.246 ( 0.000 0.000 0.000) 0.000 5.483 ( 0.000 0.000 -0.000) 0.000 5.483 ( 0.000 0.000 0.000) 0.000 5.545 ( 0.000 0.000 0.000) 0.000 5.545 ( 0.000 0.000 0.000) 0.000 5.673 ( 0.000 0.000 0.000) 0.000 5.673 ( 0.000 0.000 0.000) 0.000 5.779 ( 0.000 0.000 0.000) 0.000 5.779 ( 0.000 0.000 0.000) 0.000 5.900 ( 0.000 0.000 -0.000) 0.000 5.900 ( 0.000 0.000 0.000) 0.000 6.008 ( 0.000 0.000 -0.000) 0.000 6.008 ( 0.000 0.000 0.000) 0.000 6.148 ( 0.000 0.000 -0.000) 0.000 6.148 ( 0.000 0.000 0.000) 0.000 6.210 ( 0.000 -0.000 -0.000) 0.000 6.210 ( 0.000 -0.000 0.000) 0.000 6.305 ( 0.000 0.000 0.000) 0.000 6.305 ( 0.000 0.000 0.000) 0.000 6.312 ( 0.000 0.000 -0.000) 0.000 6.312 ( 0.000 0.000 0.000) 0.000 6.663 ( 0.000 0.000 -0.000) 0.000 6.663 ( 0.000 0.000 0.000) 0.000 6.885 ( 0.000 0.000 -0.000) 0.000 6.885 ( 0.000 0.000 0.000) 0.000 8.362 ( 0.000 0.000 0.000) 0.000 8.362 ( 0.000 0.000 0.000) 0.000 8.686 ( 0.000 0.000 0.000) 0.000 8.686 ( 0.000 0.000 0.000) 0.000 9.151 ( 0.000 0.000 -0.000) 0.000 9.151 ( 0.000 0.000 0.000) 0.000 9.294 ( 0.000 0.000 -0.000) 0.000 9.294 ( 0.000 0.000 0.000) 0.000 9.677 ( 0.000 0.000 -0.000) 0.000 9.677 ( 0.000 0.000 0.000) 0.000 9.902 ( 0.000 0.000 -0.000) 0.000 9.902 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 194 (62/63) ======================= q-point: ( 0.25 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.450 ( 3.588 0.000 -0.000) 3.588 2.450 ( 3.588 0.000 0.000) 3.588 2.542 ( 0.487 0.000 0.000) 0.487 2.542 ( 0.487 0.000 0.000) 0.487 2.647 ( -1.940 0.000 -0.000) 1.940 2.647 ( -1.940 0.000 0.000) 1.940 2.750 ( -5.037 0.000 -0.000) 5.037 2.750 ( -5.037 0.000 0.000) 5.037 2.917 ( 3.680 0.000 0.000) 3.680 2.917 ( 3.680 0.000 0.000) 3.680 2.957 ( -0.423 0.000 -0.000) 0.423 2.957 ( -0.423 0.000 0.000) 0.423 3.151 ( 5.581 0.000 -0.000) 5.581 3.151 ( 5.581 0.000 0.000) 5.581 3.286 ( 0.388 0.000 -0.000) 0.388 3.286 ( 0.388 0.000 0.000) 0.388 3.371 ( 0.721 0.000 0.000) 0.721 3.371 ( 0.721 0.000 0.000) 0.721 3.527 ( 0.736 0.000 -0.000) 0.736 3.527 ( 0.736 0.000 0.000) 0.736 3.561 ( -1.666 0.000 -0.000) 1.666 3.561 ( -1.666 0.000 0.000) 1.666 3.723 ( -7.854 0.000 0.000) 7.854 3.723 ( -7.854 0.000 0.000) 7.854 3.884 ( 2.008 0.000 -0.000) 2.008 3.884 ( 2.008 0.000 0.000) 2.008 4.030 ( -4.915 0.000 -0.000) 4.915 4.030 ( -4.915 0.000 0.000) 4.915 4.255 ( -0.052 0.000 -0.000) 0.052 4.255 ( -0.052 0.000 0.000) 0.052 4.316 ( 2.717 0.000 0.000) 2.717 4.316 ( 2.717 0.000 0.000) 2.717 4.322 ( -5.304 0.000 -0.000) 5.304 4.322 ( -5.304 -0.000 0.000) 5.304 4.433 ( 2.903 0.000 -0.000) 2.903 4.433 ( 2.903 0.000 0.000) 2.903 4.499 ( 1.224 0.000 0.000) 1.224 4.499 ( 1.224 0.000 0.000) 1.224 4.766 ( -3.994 0.000 0.000) 3.994 4.766 ( -3.994 0.000 0.000) 3.994 4.833 ( 4.255 0.000 -0.000) 4.255 4.833 ( 4.255 0.000 0.000) 4.255 5.092 ( -6.909 0.000 0.000) 6.909 5.092 ( -6.909 0.000 0.000) 6.909 5.249 ( 11.044 0.000 -0.000) 11.044 5.249 ( 11.044 0.000 0.000) 11.044 5.306 ( 4.678 0.000 -0.000) 4.678 5.306 ( 4.678 0.000 0.000) 4.678 5.475 ( -0.499 0.000 -0.000) 0.499 5.475 ( -0.499 0.000 0.000) 0.499 5.554 ( 0.782 0.000 -0.000) 0.782 5.554 ( 0.782 0.000 0.000) 0.782 5.593 ( -3.772 0.000 0.000) 3.772 5.593 ( -3.772 0.000 0.000) 3.772 5.846 ( -5.190 0.000 -0.000) 5.190 5.846 ( -5.190 0.000 0.000) 5.190 5.871 ( 5.873 -0.000 -0.000) 5.873 5.871 ( 5.873 -0.000 0.000) 5.873 6.028 ( 0.588 0.000 -0.000) 0.588 6.028 ( 0.588 0.000 0.000) 0.588 6.113 ( -2.238 0.000 -0.000) 2.238 6.113 ( -2.238 0.000 0.000) 2.238 6.173 ( -2.862 -0.000 -0.000) 2.862 6.173 ( -2.862 -0.000 0.000) 2.862 6.313 ( 0.244 0.000 -0.000) 0.244 6.313 ( 0.244 0.000 0.000) 0.244 6.315 ( 0.572 0.000 -0.000) 0.572 6.315 ( 0.572 0.000 0.000) 0.572 6.699 ( 3.219 0.000 -0.000) 3.219 6.699 ( 3.219 0.000 0.000) 3.219 6.855 ( -2.760 0.000 -0.000) 2.760 6.855 ( -2.760 0.000 0.000) 2.760 8.409 ( 4.293 0.000 0.000) 4.293 8.409 ( 4.293 0.000 0.000) 4.293 8.637 ( -4.462 0.000 0.000) 4.462 8.637 ( -4.462 0.000 0.000) 4.462 9.174 ( 2.067 0.000 -0.000) 2.067 9.174 ( 2.067 0.000 0.000) 2.067 9.274 ( -1.791 0.000 -0.000) 1.791 9.274 ( -1.791 0.000 0.000) 1.791 9.712 ( 3.159 0.000 -0.000) 3.159 9.712 ( 3.159 0.000 0.000) 3.159 9.871 ( -2.901 0.000 -0.000) 2.901 9.871 ( -2.901 0.000 0.000) 2.901 ======================= Grid point 198 (63/63) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.533 ( -2.249 -1.287 -0.000) 2.592 2.533 ( -2.249 -1.287 0.000) 2.592 2.533 ( 2.249 1.287 -0.000) 2.592 2.533 ( 2.249 1.287 0.000) 2.592 2.644 ( -3.619 -0.039 0.000) 3.619 2.644 ( -3.619 -0.039 0.000) 3.619 2.644 ( 3.619 0.039 -0.000) 3.619 2.644 ( 3.619 0.039 0.000) 3.619 2.952 ( -0.022 -3.005 0.000) 3.005 2.952 ( -0.022 -3.005 0.000) 3.005 2.952 ( 0.022 3.005 -0.000) 3.005 2.952 ( 0.022 3.005 0.000) 3.005 3.273 ( -1.697 -1.450 0.000) 2.233 3.273 ( -1.697 -1.450 0.000) 2.233 3.273 ( 1.697 1.450 -0.000) 2.233 3.273 ( 1.697 1.450 0.000) 2.233 3.464 ( -8.679 -0.325 0.000) 8.685 3.464 ( -8.679 -0.325 0.000) 8.685 3.464 ( 8.679 0.325 -0.000) 8.685 3.464 ( 8.679 0.325 0.000) 8.685 3.559 ( -2.892 -0.414 -0.000) 2.921 3.559 ( -2.892 -0.414 0.000) 2.921 3.559 ( 2.892 0.414 -0.000) 2.921 3.559 ( 2.892 0.414 0.000) 2.921 3.942 ( -2.338 -1.538 -0.000) 2.799 3.942 ( -2.338 -1.538 0.000) 2.799 3.942 ( 2.338 1.538 -0.000) 2.799 3.942 ( 2.338 1.538 0.000) 2.799 4.258 ( -0.243 -1.605 -0.000) 1.623 4.258 ( -0.243 -1.605 0.000) 1.623 4.258 ( 0.243 1.605 0.000) 1.623 4.258 ( 0.243 1.605 0.000) 1.623 4.385 ( -1.576 -3.286 0.000) 3.644 4.385 ( -1.576 -3.286 0.000) 3.644 4.385 ( 1.576 3.286 0.000) 3.644 4.385 ( 1.576 3.286 0.000) 3.644 4.648 ( -6.921 -0.763 0.000) 6.963 4.648 ( -6.921 -0.763 0.000) 6.963 4.648 ( 6.921 0.763 -0.000) 6.963 4.648 ( 6.921 0.763 0.000) 6.963 4.940 ( -6.303 -0.221 -0.000) 6.307 4.940 ( -6.303 -0.221 0.000) 6.307 4.940 ( 6.303 0.221 -0.000) 6.307 4.940 ( 6.303 0.221 0.000) 6.307 5.376 ( -0.036 -0.332 -0.000) 0.334 5.376 ( -0.036 -0.332 0.000) 0.334 5.376 ( 0.036 0.332 -0.000) 0.334 5.376 ( 0.036 0.332 0.000) 0.334 5.487 ( -2.413 -0.486 0.000) 2.461 5.487 ( -2.413 -0.486 0.000) 2.461 5.487 ( 2.413 0.486 -0.000) 2.461 5.487 ( 2.413 0.486 0.000) 2.461 5.691 ( -8.713 -0.113 -0.000) 8.713 5.691 ( -8.713 -0.113 0.000) 8.713 5.691 ( 8.713 0.113 0.000) 8.713 5.691 ( 8.713 0.113 0.000) 8.713 5.982 ( -4.437 -0.044 -0.000) 4.438 5.982 ( -4.437 -0.044 0.000) 4.438 5.982 ( 4.437 0.044 -0.000) 4.438 5.982 ( 4.437 0.044 0.000) 4.438 6.116 ( -1.432 -0.911 -0.000) 1.697 6.116 ( -1.432 -0.911 0.000) 1.697 6.116 ( 1.432 0.911 -0.000) 1.697 6.116 ( 1.432 0.911 0.000) 1.697 6.319 ( -0.008 -1.731 -0.000) 1.731 6.319 ( -0.008 -1.731 0.000) 1.731 6.319 ( 0.008 1.731 0.000) 1.731 6.319 ( 0.008 1.731 0.000) 1.731 6.780 ( -4.014 -0.145 -0.000) 4.017 6.780 ( -4.014 -0.145 0.000) 4.017 6.780 ( 4.014 0.145 -0.000) 4.017 6.780 ( 4.014 0.145 0.000) 4.017 8.522 ( -6.038 -0.041 0.000) 6.038 8.522 ( -6.038 -0.041 0.000) 6.038 8.522 ( 6.038 0.041 0.000) 6.038 8.522 ( 6.038 0.041 0.000) 6.038 9.226 ( -2.310 -0.392 -0.000) 2.343 9.226 ( -2.310 -0.392 0.000) 2.343 9.226 ( 2.310 0.392 -0.000) 2.343 9.226 ( 2.310 0.392 0.000) 2.343 9.793 ( -4.040 -0.213 -0.000) 4.045 9.793 ( -4.040 -0.213 0.000) 4.045 9.793 ( 4.040 0.213 -0.000) 4.045 9.793 ( 4.040 0.213 0.000) 4.045 =================== 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 3/16128 10.0 535.039 922.711 837.180 0.000 0.000 -0.000 3/16128 20.0 83.552 208.788 125.072 0.000 0.000 -0.000 3/16128 30.0 30.924 81.903 38.748 0.000 0.000 -0.000 3/16128 40.0 16.611 43.736 18.474 0.000 0.000 -0.000 3/16128 50.0 10.836 28.117 11.177 0.000 0.000 -0.000 3/16128 60.0 7.928 20.278 7.784 0.000 0.000 -0.000 3/16128 70.0 6.235 15.752 5.919 0.000 0.000 -0.000 3/16128 80.0 5.145 12.864 4.768 0.000 0.000 -0.000 3/16128 90.0 4.388 10.883 3.996 0.000 0.000 -0.000 3/16128 100.0 3.833 9.446 3.444 0.000 0.000 -0.000 3/16128 110.0 3.409 8.357 3.031 0.000 0.000 -0.000 3/16128 120.0 3.073 7.505 2.711 0.000 0.000 -0.000 3/16128 130.0 2.800 6.818 2.455 0.000 0.000 -0.000 3/16128 140.0 2.574 6.253 2.245 0.000 0.000 -0.000 3/16128 150.0 2.384 5.779 2.069 0.000 0.000 -0.000 3/16128 160.0 2.220 5.375 1.921 0.000 0.000 -0.000 3/16128 170.0 2.079 5.026 1.793 0.000 0.000 -0.000 3/16128 180.0 1.955 4.722 1.682 0.000 0.000 -0.000 3/16128 190.0 1.846 4.454 1.584 0.000 0.000 -0.000 3/16128 200.0 1.748 4.216 1.498 0.000 0.000 -0.000 3/16128 210.0 1.661 4.003 1.420 0.000 0.000 -0.000 3/16128 220.0 1.582 3.811 1.351 0.000 0.000 -0.000 3/16128 230.0 1.510 3.637 1.288 0.000 0.000 -0.000 3/16128 240.0 1.445 3.479 1.231 0.000 0.000 -0.000 3/16128 250.0 1.385 3.334 1.179 0.000 0.000 -0.000 3/16128 260.0 1.330 3.201 1.132 0.000 0.000 -0.000 3/16128 270.0 1.280 3.079 1.088 0.000 0.000 -0.000 3/16128 280.0 1.233 2.965 1.047 0.000 0.000 -0.000 3/16128 290.0 1.190 2.860 1.010 0.000 0.000 -0.000 3/16128 300.0 1.149 2.763 0.975 0.000 0.000 -0.000 3/16128 310.0 1.111 2.671 0.942 0.000 0.000 -0.000 3/16128 320.0 1.076 2.586 0.912 0.000 0.000 -0.000 3/16128 330.0 1.043 2.506 0.883 0.000 0.000 -0.000 3/16128 340.0 1.012 2.431 0.856 0.000 0.000 -0.000 3/16128 350.0 0.982 2.360 0.831 0.000 0.000 -0.000 3/16128 360.0 0.955 2.294 0.808 0.000 0.000 -0.000 3/16128 370.0 0.929 2.231 0.785 0.000 0.000 -0.000 3/16128 380.0 0.904 2.171 0.764 0.000 0.000 -0.000 3/16128 390.0 0.881 2.115 0.744 0.000 0.000 -0.000 3/16128 400.0 0.858 2.061 0.725 0.000 0.000 -0.000 3/16128 410.0 0.837 2.011 0.707 0.000 0.000 -0.000 3/16128 420.0 0.817 1.962 0.690 0.000 0.000 -0.000 3/16128 430.0 0.798 1.916 0.674 0.000 0.000 -0.000 3/16128 440.0 0.780 1.872 0.658 0.000 0.000 -0.000 3/16128 450.0 0.762 1.830 0.643 0.000 0.000 -0.000 3/16128 460.0 0.746 1.790 0.629 0.000 0.000 -0.000 3/16128 470.0 0.730 1.752 0.616 0.000 0.000 -0.000 3/16128 480.0 0.714 1.715 0.603 0.000 0.000 -0.000 3/16128 490.0 0.700 1.680 0.590 0.000 0.000 -0.000 3/16128 500.0 0.686 1.646 0.578 0.000 0.000 -0.000 3/16128 510.0 0.672 1.613 0.567 0.000 0.000 -0.000 3/16128 520.0 0.659 1.582 0.556 0.000 0.000 -0.000 3/16128 530.0 0.647 1.552 0.545 0.000 0.000 -0.000 3/16128 540.0 0.635 1.523 0.535 0.000 0.000 -0.000 3/16128 550.0 0.623 1.495 0.525 0.000 0.000 -0.000 3/16128 560.0 0.612 1.469 0.516 0.000 0.000 -0.000 3/16128 570.0 0.601 1.443 0.507 0.000 0.000 -0.000 3/16128 580.0 0.591 1.418 0.498 0.000 0.000 -0.000 3/16128 590.0 0.581 1.394 0.489 0.000 0.000 -0.000 3/16128 600.0 0.571 1.370 0.481 0.000 0.000 -0.000 3/16128 610.0 0.562 1.348 0.473 0.000 0.000 -0.000 3/16128 620.0 0.553 1.326 0.465 0.000 0.000 -0.000 3/16128 630.0 0.544 1.305 0.458 0.000 0.000 -0.000 3/16128 640.0 0.535 1.284 0.451 0.000 0.000 -0.000 3/16128 650.0 0.527 1.264 0.444 0.000 0.000 -0.000 3/16128 660.0 0.519 1.245 0.437 0.000 0.000 -0.000 3/16128 670.0 0.511 1.227 0.430 0.000 0.000 -0.000 3/16128 680.0 0.504 1.208 0.424 0.000 0.000 -0.000 3/16128 690.0 0.496 1.191 0.418 0.000 0.000 -0.000 3/16128 700.0 0.489 1.174 0.412 0.000 0.000 -0.000 3/16128 710.0 0.482 1.157 0.406 0.000 0.000 -0.000 3/16128 720.0 0.476 1.141 0.400 0.000 0.000 -0.000 3/16128 730.0 0.469 1.126 0.395 0.000 0.000 -0.000 3/16128 740.0 0.463 1.110 0.390 0.000 0.000 -0.000 3/16128 750.0 0.457 1.095 0.384 0.000 0.000 -0.000 3/16128 760.0 0.451 1.081 0.379 0.000 0.000 -0.000 3/16128 770.0 0.445 1.067 0.374 0.000 0.000 -0.000 3/16128 780.0 0.439 1.053 0.369 0.000 0.000 -0.000 3/16128 790.0 0.434 1.040 0.365 0.000 0.000 -0.000 3/16128 800.0 0.428 1.027 0.360 0.000 0.000 -0.000 3/16128 810.0 0.423 1.014 0.356 0.000 0.000 -0.000 3/16128 820.0 0.418 1.002 0.351 0.000 0.000 -0.000 3/16128 830.0 0.413 0.990 0.347 0.000 0.000 -0.000 3/16128 840.0 0.408 0.978 0.343 0.000 0.000 -0.000 3/16128 850.0 0.403 0.966 0.339 0.000 0.000 -0.000 3/16128 860.0 0.398 0.955 0.335 0.000 0.000 -0.000 3/16128 870.0 0.394 0.944 0.331 0.000 0.000 -0.000 3/16128 880.0 0.389 0.933 0.327 0.000 0.000 -0.000 3/16128 890.0 0.385 0.923 0.324 0.000 0.000 -0.000 3/16128 900.0 0.381 0.913 0.320 0.000 0.000 -0.000 3/16128 910.0 0.376 0.903 0.317 0.000 0.000 -0.000 3/16128 920.0 0.372 0.893 0.313 0.000 0.000 -0.000 3/16128 930.0 0.368 0.883 0.310 0.000 0.000 -0.000 3/16128 940.0 0.364 0.874 0.306 0.000 0.000 -0.000 3/16128 950.0 0.360 0.865 0.303 0.000 0.000 -0.000 3/16128 960.0 0.357 0.856 0.300 0.000 0.000 -0.000 3/16128 970.0 0.353 0.847 0.297 0.000 0.000 -0.000 3/16128 980.0 0.349 0.838 0.294 0.000 0.000 -0.000 3/16128 990.0 0.346 0.830 0.291 0.000 0.000 -0.000 3/16128 1000.0 0.342 0.821 0.288 0.000 0.000 -0.000 3/16128 Thermal conductivity related properties were written into "kappa-m4124.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:10:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|