----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 12:14:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) Number of symmetry operations in supercell: 36 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.964903766562476 2.866488526125426 3.917592496666662 b -4.964903766562466 2.866488526125426 3.917592496666662 c 0.000000000000000 -5.732977052250853 3.917592496666662 Atomic positions (fractional): *1 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 2 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 *3 Sr 0.39966639506625 0.10033360493375 0.75000000000000 87.620 4 Sr 0.25000000000000 0.60033360493375 0.89966639506625 87.620 5 Sr 0.75000000000000 0.39966639506625 0.10033360493375 87.620 6 Sr 0.60033360493375 0.89966639506625 0.25000000000000 87.620 7 Sr 0.10033360493375 0.75000000000000 0.39966639506625 87.620 8 Sr 0.89966639506625 0.25000000000000 0.60033360493375 87.620 *9 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 10 Bi 0.50000000000000 0.50000000000000 0.50000000000000 208.980 *11 O 0.44488621472495 0.79276481393635 0.57258383204442 15.999 12 O 0.57258383204442 0.44488621472495 0.79276481393635 15.999 13 O 0.42741616795558 0.55511378527506 0.20723518606365 15.999 14 O 0.29276481393635 0.94488621472495 0.07258383204442 15.999 15 O 0.20723518606365 0.42741616795558 0.55511378527505 15.999 16 O 0.55511378527505 0.20723518606365 0.42741616795558 15.999 17 O 0.07258383204442 0.29276481393635 0.94488621472495 15.999 18 O 0.94488621472495 0.07258383204442 0.29276481393635 15.999 19 O 0.70723518606365 0.05511378527506 0.92741616795558 15.999 20 O 0.79276481393635 0.57258383204442 0.44488621472495 15.999 21 O 0.92741616795558 0.70723518606365 0.05511378527505 15.999 22 O 0.05511378527505 0.92741616795558 0.70723518606365 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.929807533124942 0.000000000000000 0.000000000000000 b -4.964903766562471 8.599465578376288 0.000000000000000 c 0.000000000000000 0.000000000000000 11.752777489999998 Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 1 2 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 2 3 Na 0.66666666666667 0.33333333333333 0.58333333333333 22.990 > 1 4 Na 0.66666666666667 0.33333333333333 0.08333333333333 22.990 > 2 5 Na 0.33333333333333 0.66666666666667 0.91666666666667 22.990 > 1 6 Na 0.33333333333333 0.66666666666667 0.41666666666667 22.990 > 2 *7 Sr 0.98299972839958 0.66666666666667 0.41666666666667 87.620 > 3 8 Sr 0.66666666666667 0.68366693826708 0.58333333333333 87.620 > 4 9 Sr 0.33333333333333 0.31633306173292 0.41666666666667 87.620 > 5 10 Sr 0.01700027160042 0.33333333333333 0.58333333333333 87.620 > 6 11 Sr 0.68366693826708 0.01700027160042 0.41666666666667 87.620 > 7 12 Sr 0.31633306173292 0.98299972839958 0.58333333333333 87.620 > 8 13 Sr 0.64966639506625 0.00000000000000 0.75000000000000 87.620 > 3 14 Sr 0.33333333333333 0.01700027160042 0.91666666666667 87.620 > 4 15 Sr 0.00000000000000 0.64966639506625 0.75000000000000 87.620 > 5 16 Sr 0.68366693826708 0.66666666666667 0.91666666666667 87.620 > 6 17 Sr 0.35033360493375 0.35033360493375 0.75000000000000 87.620 > 7 18 Sr 0.98299972839958 0.31633306173292 0.91666666666667 87.620 > 8 19 Sr 0.31633306173292 0.33333333333333 0.08333333333333 87.620 > 3 20 Sr 0.00000000000000 0.35033360493375 0.25000000000000 87.620 > 4 21 Sr 0.66666666666667 0.98299972839958 0.08333333333333 87.620 > 5 22 Sr 0.35033360493375 0.00000000000000 0.25000000000000 87.620 > 6 23 Sr 0.01700027160042 0.68366693826708 0.08333333333333 87.620 > 7 24 Sr 0.64966639506625 0.64966639506625 0.25000000000000 87.620 > 8 *25 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 > 9 26 Bi 0.00000000000000 0.00000000000000 0.50000000000000 208.980 > 10 27 Bi 0.66666666666667 0.33333333333333 0.33333333333333 208.980 > 9 28 Bi 0.66666666666667 0.33333333333333 0.83333333333333 208.980 > 10 29 Bi 0.33333333333333 0.66666666666667 0.66666666666667 208.980 > 9 30 Bi 0.33333333333333 0.66666666666667 0.16666666666667 208.980 > 10 *31 O 0.84147459448971 0.03082778819082 0.60341162023524 15.999 > 11 32 O 0.96917221180918 0.81064680629889 0.60341162023524 15.999 > 12 33 O 0.03082778819082 0.18935319370111 0.39658837976476 15.999 > 13 34 O 0.85601986036778 0.36416112152415 0.43674495356857 15.999 > 14 35 O 0.81064680629889 0.84147459448971 0.39658837976476 15.999 > 15 36 O 0.15852540551029 0.96917221180918 0.39658837976476 15.999 > 16 37 O 0.63583887847585 0.49185873884363 0.43674495356857 15.999 > 17 38 O 0.50814126115637 0.14398013963222 0.43674495356857 15.999 > 18 39 O 0.14398013963222 0.63583887847585 0.56325504643143 15.999 > 19 40 O 0.18935319370111 0.15852540551029 0.60341162023524 15.999 > 20 41 O 0.36416112152415 0.50814126115637 0.56325504643143 15.999 > 21 42 O 0.49185873884363 0.85601986036778 0.56325504643143 15.999 > 22 43 O 0.50814126115637 0.36416112152415 0.93674495356857 15.999 > 11 44 O 0.63583887847585 0.14398013963222 0.93674495356857 15.999 > 12 45 O 0.69749445485748 0.52268652703444 0.72992171309809 15.999 > 13 46 O 0.52268652703444 0.69749445485748 0.77007828690191 15.999 > 14 47 O 0.47731347296555 0.17480792782304 0.72992171309809 15.999 > 15 48 O 0.82519207217696 0.30250554514252 0.72992171309809 15.999 > 16 49 O 0.30250554514252 0.82519207217696 0.77007828690191 15.999 > 17 50 O 0.17480792782304 0.47731347296555 0.77007828690191 15.999 > 18 51 O 0.81064680629889 0.96917221180918 0.89658837976476 15.999 > 19 52 O 0.85601986036778 0.49185873884363 0.93674495356857 15.999 > 20 53 O 0.03082778819082 0.84147459448971 0.89658837976476 15.999 > 21 54 O 0.15852540551029 0.18935319370111 0.89658837976476 15.999 > 22 55 O 0.17480792782304 0.69749445485748 0.27007828690191 15.999 > 11 56 O 0.30250554514252 0.47731347296555 0.27007828690191 15.999 > 12 57 O 0.36416112152415 0.85601986036778 0.06325504643143 15.999 > 13 58 O 0.18935319370111 0.03082778819082 0.10341162023524 15.999 > 14 59 O 0.14398013963222 0.50814126115637 0.06325504643143 15.999 > 15 60 O 0.49185873884363 0.63583887847585 0.06325504643143 15.999 > 16 61 O 0.96917221180918 0.15852540551029 0.10341162023524 15.999 > 17 62 O 0.84147459448971 0.81064680629889 0.10341162023524 15.999 > 18 63 O 0.47731347296555 0.30250554514252 0.22992171309809 15.999 > 19 64 O 0.52268652703444 0.82519207217696 0.27007828690191 15.999 > 20 65 O 0.69749445485748 0.17480792782304 0.22992171309809 15.999 > 21 66 O 0.82519207217696 0.52268652703444 0.22992171309809 15.999 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.929807533124942 0.000000000000000 0.000000000000000 b -4.964903766562471 8.599465578376288 0.000000000000000 c 0.000000000000000 0.000000000000000 11.752777489999998 Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 1 2 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 2 3 Na 0.66666666666667 0.33333333333333 0.58333333333333 22.990 > 1 4 Na 0.66666666666667 0.33333333333333 0.08333333333333 22.990 > 2 5 Na 0.33333333333333 0.66666666666667 0.91666666666667 22.990 > 1 6 Na 0.33333333333333 0.66666666666667 0.41666666666667 22.990 > 2 *7 Sr 0.98299972839958 0.66666666666667 0.41666666666667 87.620 > 3 8 Sr 0.66666666666667 0.68366693826708 0.58333333333333 87.620 > 4 9 Sr 0.33333333333333 0.31633306173292 0.41666666666667 87.620 > 5 10 Sr 0.01700027160042 0.33333333333333 0.58333333333333 87.620 > 6 11 Sr 0.68366693826708 0.01700027160042 0.41666666666667 87.620 > 7 12 Sr 0.31633306173292 0.98299972839958 0.58333333333333 87.620 > 8 13 Sr 0.64966639506625 0.00000000000000 0.75000000000000 87.620 > 3 14 Sr 0.33333333333333 0.01700027160042 0.91666666666667 87.620 > 4 15 Sr 0.00000000000000 0.64966639506625 0.75000000000000 87.620 > 5 16 Sr 0.68366693826708 0.66666666666667 0.91666666666667 87.620 > 6 17 Sr 0.35033360493375 0.35033360493375 0.75000000000000 87.620 > 7 18 Sr 0.98299972839958 0.31633306173292 0.91666666666667 87.620 > 8 19 Sr 0.31633306173292 0.33333333333333 0.08333333333333 87.620 > 3 20 Sr 0.00000000000000 0.35033360493375 0.25000000000000 87.620 > 4 21 Sr 0.66666666666667 0.98299972839958 0.08333333333333 87.620 > 5 22 Sr 0.35033360493375 0.00000000000000 0.25000000000000 87.620 > 6 23 Sr 0.01700027160042 0.68366693826708 0.08333333333333 87.620 > 7 24 Sr 0.64966639506625 0.64966639506625 0.25000000000000 87.620 > 8 *25 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 > 9 26 Bi 0.00000000000000 0.00000000000000 0.50000000000000 208.980 > 10 27 Bi 0.66666666666667 0.33333333333333 0.33333333333333 208.980 > 9 28 Bi 0.66666666666667 0.33333333333333 0.83333333333333 208.980 > 10 29 Bi 0.33333333333333 0.66666666666667 0.66666666666667 208.980 > 9 30 Bi 0.33333333333333 0.66666666666667 0.16666666666667 208.980 > 10 *31 O 0.84147459448971 0.03082778819082 0.60341162023524 15.999 > 11 32 O 0.96917221180918 0.81064680629889 0.60341162023524 15.999 > 12 33 O 0.03082778819082 0.18935319370111 0.39658837976476 15.999 > 13 34 O 0.85601986036778 0.36416112152415 0.43674495356857 15.999 > 14 35 O 0.81064680629889 0.84147459448971 0.39658837976476 15.999 > 15 36 O 0.15852540551029 0.96917221180918 0.39658837976476 15.999 > 16 37 O 0.63583887847585 0.49185873884363 0.43674495356857 15.999 > 17 38 O 0.50814126115637 0.14398013963222 0.43674495356857 15.999 > 18 39 O 0.14398013963222 0.63583887847585 0.56325504643143 15.999 > 19 40 O 0.18935319370111 0.15852540551029 0.60341162023524 15.999 > 20 41 O 0.36416112152415 0.50814126115637 0.56325504643143 15.999 > 21 42 O 0.49185873884363 0.85601986036778 0.56325504643143 15.999 > 22 43 O 0.50814126115637 0.36416112152415 0.93674495356857 15.999 > 11 44 O 0.63583887847585 0.14398013963222 0.93674495356857 15.999 > 12 45 O 0.69749445485748 0.52268652703444 0.72992171309809 15.999 > 13 46 O 0.52268652703444 0.69749445485748 0.77007828690191 15.999 > 14 47 O 0.47731347296555 0.17480792782304 0.72992171309809 15.999 > 15 48 O 0.82519207217696 0.30250554514252 0.72992171309809 15.999 > 16 49 O 0.30250554514252 0.82519207217696 0.77007828690191 15.999 > 17 50 O 0.17480792782304 0.47731347296555 0.77007828690191 15.999 > 18 51 O 0.81064680629889 0.96917221180918 0.89658837976476 15.999 > 19 52 O 0.85601986036778 0.49185873884363 0.93674495356857 15.999 > 20 53 O 0.03082778819082 0.84147459448971 0.89658837976476 15.999 > 21 54 O 0.15852540551029 0.18935319370111 0.89658837976476 15.999 > 22 55 O 0.17480792782304 0.69749445485748 0.27007828690191 15.999 > 11 56 O 0.30250554514252 0.47731347296555 0.27007828690191 15.999 > 12 57 O 0.36416112152415 0.85601986036778 0.06325504643143 15.999 > 13 58 O 0.18935319370111 0.03082778819082 0.10341162023524 15.999 > 14 59 O 0.14398013963222 0.50814126115637 0.06325504643143 15.999 > 15 60 O 0.49185873884363 0.63583887847585 0.06325504643143 15.999 > 16 61 O 0.96917221180918 0.15852540551029 0.10341162023524 15.999 > 17 62 O 0.84147459448971 0.81064680629889 0.10341162023524 15.999 > 18 63 O 0.47731347296555 0.30250554514252 0.22992171309809 15.999 > 19 64 O 0.52268652703444 0.82519207217696 0.27007828690191 15.999 > 20 65 O 0.69749445485748 0.17480792782304 0.22992171309809 15.999 > 21 66 O 0.82519207217696 0.52268652703444 0.22992171309809 15.999 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1296274 -0.0000000 0.0000000 0.0000000 4.1296274 0.0000000 0.0000000 0.0000000 3.9458312 -------------------------- Born effective charges -------------------------- 1 Na 0.8523545 -0.0000000 -0.0000000 -0.0000000 0.8523545 0.0000000 -0.0000000 0.0000000 1.2667401 2 Na 0.8523545 -0.0000000 -0.0000000 -0.0000000 0.8523545 0.0000000 -0.0000000 0.0000000 1.2667401 3 Sr 2.4698046 -0.0000000 -0.0000000 0.0000000 2.6199614 0.3582453 -0.0000000 0.3070610 2.4402759 4 Sr 2.5824222 0.0650198 -0.3102496 0.0650198 2.5073438 -0.1791227 -0.2659226 -0.1535305 2.4402759 5 Sr 2.5824222 0.0650198 -0.3102496 0.0650198 2.5073438 -0.1791227 -0.2659226 -0.1535305 2.4402759 6 Sr 2.4698046 -0.0000000 -0.0000000 0.0000000 2.6199614 0.3582453 -0.0000000 0.3070610 2.4402759 7 Sr 2.5824222 -0.0650198 0.3102496 -0.0650198 2.5073438 -0.1791227 0.2659226 -0.1535305 2.4402759 8 Sr 2.5824222 -0.0650198 0.3102496 -0.0650198 2.5073438 -0.1791227 0.2659226 -0.1535305 2.4402759 9 Bi 4.3917637 0.0572152 -0.0000000 -0.0572152 4.3917637 0.0000000 -0.0000000 0.0000000 3.9735773 10 Bi 4.3917637 -0.0572152 -0.0000000 0.0572152 4.3917637 0.0000000 -0.0000000 0.0000000 3.9735773 11 O -2.4241339 0.1078505 0.5608500 0.0079010 -1.8687884 -0.0570568 0.5687370 -0.0506504 -2.0935242 12 O -1.9575030 0.2615085 -0.2310124 0.1615591 -2.3354194 0.5142387 -0.2405040 0.5178659 -2.0935242 13 O -1.9575030 0.2615085 -0.2310124 0.1615591 -2.3354194 0.5142387 -0.2405040 0.5178659 -2.0935242 14 O -2.4241339 -0.1078505 -0.5608500 -0.0079010 -1.8687884 -0.0570568 -0.5687370 -0.0506504 -2.0935242 15 O -2.0577466 -0.2194348 -0.3298376 -0.3193843 -2.2351757 -0.4571820 -0.3282331 -0.4672155 -2.0935242 16 O -2.4241339 0.1078505 0.5608500 0.0079010 -1.8687884 -0.0570568 0.5687370 -0.0506504 -2.0935242 17 O -2.0577466 0.2194348 0.3298376 0.3193843 -2.2351757 -0.4571820 0.3282331 -0.4672155 -2.0935242 18 O -1.9575030 -0.2615085 0.2310124 -0.1615591 -2.3354194 0.5142387 0.2405040 0.5178659 -2.0935242 19 O -2.4241339 -0.1078505 -0.5608500 -0.0079010 -1.8687884 -0.0570568 -0.5687370 -0.0506504 -2.0935242 20 O -2.0577466 -0.2194348 -0.3298376 -0.3193843 -2.2351757 -0.4571820 -0.3282331 -0.4672155 -2.0935242 21 O -2.0577466 0.2194348 0.3298376 0.3193843 -2.2351757 -0.4571820 0.3282331 -0.4672155 -2.0935242 22 O -1.9575030 -0.2615085 0.2310124 -0.1615591 -2.3354194 0.5142387 0.2405040 0.5178659 -2.0935242 ---------------------------------------------------------------------------- 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: 198/198 Permutation basis: 8193/8193 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 300 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 275 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 83 Use standard eigh solver. Tree of FC basis block matrices: - (592, 573), data: False |-- (83, 79), data: True |-- (234, 228), data: True |-- (275, 266), data: True ----- Solver_atoms: 1 -- 66 / 66 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 240 - Time: 0.321 Solver_block: 200 / 240 - Time: 0.372 Solver_block: 240 / 240 - Time: 0.199 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.946 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 198/198 Permutation basis: 8193/8193 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 300 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 275 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 83 Use standard eigh solver. Tree of FC basis block matrices: - (592, 573), data: False |-- (83, 79), data: True |-- (234, 228), data: True |-- (275, 266), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 12:14:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:14:43]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.964903766562476 2.866488526125426 3.917592496666662 b -4.964903766562466 2.866488526125426 3.917592496666662 c 0.000000000000000 -5.732977052250853 3.917592496666662 Atomic positions (fractional): 1 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 2 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 3 Sr 0.39966639506625 0.10033360493375 0.75000000000000 87.620 4 Sr 0.25000000000000 0.60033360493375 0.89966639506625 87.620 5 Sr 0.75000000000000 0.39966639506625 0.10033360493375 87.620 6 Sr 0.60033360493375 0.89966639506625 0.25000000000000 87.620 7 Sr 0.10033360493375 0.75000000000000 0.39966639506625 87.620 8 Sr 0.89966639506625 0.25000000000000 0.60033360493375 87.620 9 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 10 Bi 0.50000000000000 0.50000000000000 0.50000000000000 208.980 11 O 0.44488621472495 0.79276481393635 0.57258383204442 15.999 12 O 0.57258383204442 0.44488621472495 0.79276481393635 15.999 13 O 0.42741616795558 0.55511378527506 0.20723518606365 15.999 14 O 0.29276481393635 0.94488621472495 0.07258383204442 15.999 15 O 0.20723518606365 0.42741616795558 0.55511378527505 15.999 16 O 0.55511378527505 0.20723518606365 0.42741616795558 15.999 17 O 0.07258383204442 0.29276481393635 0.94488621472495 15.999 18 O 0.94488621472495 0.07258383204442 0.29276481393635 15.999 19 O 0.70723518606365 0.05511378527506 0.92741616795558 15.999 20 O 0.79276481393635 0.57258383204442 0.44488621472495 15.999 21 O 0.92741616795558 0.70723518606365 0.05511378527505 15.999 22 O 0.05511378527505 0.92741616795558 0.70723518606365 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.929807533124942 0.000000000000000 0.000000000000000 b -4.964903766562471 8.599465578376288 0.000000000000000 c 0.000000000000000 0.000000000000000 11.752777489999998 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 1 2 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 2 3 Na 0.66666666666667 0.33333333333333 0.58333333333333 22.990 > 1 4 Na 0.66666666666667 0.33333333333333 0.08333333333333 22.990 > 2 5 Na 0.33333333333333 0.66666666666667 0.91666666666667 22.990 > 1 6 Na 0.33333333333333 0.66666666666667 0.41666666666667 22.990 > 2 7 Sr 0.98299972839958 0.66666666666667 0.41666666666667 87.620 > 7 8 Sr 0.66666666666667 0.68366693826708 0.58333333333333 87.620 > 8 9 Sr 0.33333333333333 0.31633306173292 0.41666666666667 87.620 > 9 10 Sr 0.01700027160042 0.33333333333333 0.58333333333333 87.620 > 10 11 Sr 0.68366693826708 0.01700027160042 0.41666666666667 87.620 > 11 12 Sr 0.31633306173292 0.98299972839958 0.58333333333333 87.620 > 12 13 Sr 0.64966639506625 0.00000000000000 0.75000000000000 87.620 > 7 14 Sr 0.33333333333333 0.01700027160042 0.91666666666667 87.620 > 8 15 Sr 0.00000000000000 0.64966639506625 0.75000000000000 87.620 > 9 16 Sr 0.68366693826708 0.66666666666667 0.91666666666667 87.620 > 10 17 Sr 0.35033360493375 0.35033360493375 0.75000000000000 87.620 > 11 18 Sr 0.98299972839958 0.31633306173292 0.91666666666667 87.620 > 12 19 Sr 0.31633306173292 0.33333333333333 0.08333333333333 87.620 > 7 20 Sr 0.00000000000000 0.35033360493375 0.25000000000000 87.620 > 8 21 Sr 0.66666666666667 0.98299972839958 0.08333333333333 87.620 > 9 22 Sr 0.35033360493375 0.00000000000000 0.25000000000000 87.620 > 10 23 Sr 0.01700027160042 0.68366693826708 0.08333333333333 87.620 > 11 24 Sr 0.64966639506625 0.64966639506625 0.25000000000000 87.620 > 12 25 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 > 25 26 Bi 0.00000000000000 0.00000000000000 0.50000000000000 208.980 > 26 27 Bi 0.66666666666667 0.33333333333333 0.33333333333333 208.980 > 25 28 Bi 0.66666666666667 0.33333333333333 0.83333333333333 208.980 > 26 29 Bi 0.33333333333333 0.66666666666667 0.66666666666667 208.980 > 25 30 Bi 0.33333333333333 0.66666666666667 0.16666666666667 208.980 > 26 31 O 0.84147459448971 0.03082778819082 0.60341162023524 15.999 > 31 32 O 0.96917221180918 0.81064680629889 0.60341162023524 15.999 > 32 33 O 0.03082778819082 0.18935319370111 0.39658837976476 15.999 > 33 34 O 0.85601986036778 0.36416112152415 0.43674495356857 15.999 > 34 35 O 0.81064680629889 0.84147459448971 0.39658837976476 15.999 > 35 36 O 0.15852540551029 0.96917221180918 0.39658837976476 15.999 > 36 37 O 0.63583887847585 0.49185873884363 0.43674495356857 15.999 > 37 38 O 0.50814126115637 0.14398013963222 0.43674495356857 15.999 > 38 39 O 0.14398013963222 0.63583887847585 0.56325504643143 15.999 > 39 40 O 0.18935319370111 0.15852540551029 0.60341162023524 15.999 > 40 41 O 0.36416112152415 0.50814126115637 0.56325504643143 15.999 > 41 42 O 0.49185873884363 0.85601986036778 0.56325504643143 15.999 > 42 43 O 0.50814126115637 0.36416112152415 0.93674495356857 15.999 > 31 44 O 0.63583887847585 0.14398013963222 0.93674495356857 15.999 > 32 45 O 0.69749445485748 0.52268652703444 0.72992171309809 15.999 > 33 46 O 0.52268652703444 0.69749445485748 0.77007828690191 15.999 > 34 47 O 0.47731347296555 0.17480792782304 0.72992171309809 15.999 > 35 48 O 0.82519207217696 0.30250554514252 0.72992171309809 15.999 > 36 49 O 0.30250554514252 0.82519207217696 0.77007828690191 15.999 > 37 50 O 0.17480792782304 0.47731347296555 0.77007828690191 15.999 > 38 51 O 0.81064680629889 0.96917221180918 0.89658837976476 15.999 > 39 52 O 0.85601986036778 0.49185873884363 0.93674495356857 15.999 > 40 53 O 0.03082778819082 0.84147459448971 0.89658837976476 15.999 > 41 54 O 0.15852540551029 0.18935319370111 0.89658837976476 15.999 > 42 55 O 0.17480792782304 0.69749445485748 0.27007828690191 15.999 > 31 56 O 0.30250554514252 0.47731347296555 0.27007828690191 15.999 > 32 57 O 0.36416112152415 0.85601986036778 0.06325504643143 15.999 > 33 58 O 0.18935319370111 0.03082778819082 0.10341162023524 15.999 > 34 59 O 0.14398013963222 0.50814126115637 0.06325504643143 15.999 > 35 60 O 0.49185873884363 0.63583887847585 0.06325504643143 15.999 > 36 61 O 0.96917221180918 0.15852540551029 0.10341162023524 15.999 > 37 62 O 0.84147459448971 0.81064680629889 0.10341162023524 15.999 > 38 63 O 0.47731347296555 0.30250554514252 0.22992171309809 15.999 > 39 64 O 0.52268652703444 0.82519207217696 0.27007828690191 15.999 > 40 65 O 0.69749445485748 0.17480792782304 0.22992171309809 15.999 > 41 66 O 0.82519207217696 0.52268652703444 0.22992171309809 15.999 > 42 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1296274 -0.0000000 0.0000000 0.0000000 4.1296274 0.0000000 0.0000000 0.0000000 3.9458312 -------------------------- Born effective charges -------------------------- 1 Na 0.8523545 -0.0000000 -0.0000000 -0.0000000 0.8523545 0.0000000 -0.0000000 0.0000000 1.2667401 2 Na 0.8523545 -0.0000000 -0.0000000 -0.0000000 0.8523545 0.0000000 -0.0000000 0.0000000 1.2667401 3 Sr 2.4698046 -0.0000000 -0.0000000 0.0000000 2.6199614 0.3582453 -0.0000000 0.3070610 2.4402759 4 Sr 2.5824222 0.0650198 -0.3102496 0.0650198 2.5073438 -0.1791227 -0.2659226 -0.1535305 2.4402759 5 Sr 2.5824222 0.0650198 -0.3102496 0.0650198 2.5073438 -0.1791227 -0.2659226 -0.1535305 2.4402759 6 Sr 2.4698046 -0.0000000 -0.0000000 0.0000000 2.6199614 0.3582453 -0.0000000 0.3070610 2.4402759 7 Sr 2.5824222 -0.0650198 0.3102496 -0.0650198 2.5073438 -0.1791227 0.2659226 -0.1535305 2.4402759 8 Sr 2.5824222 -0.0650198 0.3102496 -0.0650198 2.5073438 -0.1791227 0.2659226 -0.1535305 2.4402759 9 Bi 4.3917637 0.0572152 -0.0000000 -0.0572152 4.3917637 0.0000000 -0.0000000 0.0000000 3.9735773 10 Bi 4.3917637 -0.0572152 -0.0000000 0.0572152 4.3917637 0.0000000 -0.0000000 0.0000000 3.9735773 11 O -2.4241339 0.1078505 0.5608500 0.0079010 -1.8687884 -0.0570568 0.5687370 -0.0506504 -2.0935242 12 O -1.9575030 0.2615085 -0.2310124 0.1615591 -2.3354194 0.5142387 -0.2405040 0.5178659 -2.0935242 13 O -1.9575030 0.2615085 -0.2310124 0.1615591 -2.3354194 0.5142387 -0.2405040 0.5178659 -2.0935242 14 O -2.4241339 -0.1078505 -0.5608500 -0.0079010 -1.8687884 -0.0570568 -0.5687370 -0.0506504 -2.0935242 15 O -2.0577466 -0.2194348 -0.3298376 -0.3193843 -2.2351757 -0.4571820 -0.3282331 -0.4672155 -2.0935242 16 O -2.4241339 0.1078505 0.5608500 0.0079010 -1.8687884 -0.0570568 0.5687370 -0.0506504 -2.0935242 17 O -2.0577466 0.2194348 0.3298376 0.3193843 -2.2351757 -0.4571820 0.3282331 -0.4672155 -2.0935242 18 O -1.9575030 -0.2615085 0.2310124 -0.1615591 -2.3354194 0.5142387 0.2405040 0.5178659 -2.0935242 19 O -2.4241339 -0.1078505 -0.5608500 -0.0079010 -1.8687884 -0.0570568 -0.5687370 -0.0506504 -2.0935242 20 O -2.0577466 -0.2194348 -0.3298376 -0.3193843 -2.2351757 -0.4571820 -0.3282331 -0.4672155 -2.0935242 21 O -2.0577466 0.2194348 0.3298376 0.3193843 -2.2351757 -0.4571820 0.3282331 -0.4672155 -2.0935242 22 O -1.9575030 -0.2615085 0.2310124 -0.1615591 -2.3354194 0.5142387 0.2405040 0.5178659 -2.0935242 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 7, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 31, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) 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 12:14:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:14:50]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.964903766562476 2.866488526125426 3.917592496666662 b -4.964903766562466 2.866488526125426 3.917592496666662 c 0.000000000000000 -5.732977052250853 3.917592496666662 Atomic positions (fractional): 1 Na 0.25000000000000 0.25000000000000 0.25000000000000 22.990 2 Na 0.75000000000000 0.75000000000000 0.75000000000000 22.990 3 Sr 0.39966639506625 0.10033360493375 0.75000000000000 87.620 4 Sr 0.25000000000000 0.60033360493375 0.89966639506625 87.620 5 Sr 0.75000000000000 0.39966639506625 0.10033360493375 87.620 6 Sr 0.60033360493375 0.89966639506625 0.25000000000000 87.620 7 Sr 0.10033360493375 0.75000000000000 0.39966639506625 87.620 8 Sr 0.89966639506625 0.25000000000000 0.60033360493375 87.620 9 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 10 Bi 0.50000000000000 0.50000000000000 0.50000000000000 208.980 11 O 0.44488621472495 0.79276481393635 0.57258383204442 15.999 12 O 0.57258383204442 0.44488621472495 0.79276481393635 15.999 13 O 0.42741616795558 0.55511378527506 0.20723518606365 15.999 14 O 0.29276481393635 0.94488621472495 0.07258383204442 15.999 15 O 0.20723518606365 0.42741616795558 0.55511378527505 15.999 16 O 0.55511378527505 0.20723518606365 0.42741616795558 15.999 17 O 0.07258383204442 0.29276481393635 0.94488621472495 15.999 18 O 0.94488621472495 0.07258383204442 0.29276481393635 15.999 19 O 0.70723518606365 0.05511378527506 0.92741616795558 15.999 20 O 0.79276481393635 0.57258383204442 0.44488621472495 15.999 21 O 0.92741616795558 0.70723518606365 0.05511378527505 15.999 22 O 0.05511378527505 0.92741616795558 0.70723518606365 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.929807533124942 0.000000000000000 0.000000000000000 b -4.964903766562471 8.599465578376288 0.000000000000000 c 0.000000000000000 0.000000000000000 11.752777489999998 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 1 2 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 2 3 Na 0.66666666666667 0.33333333333333 0.58333333333333 22.990 > 1 4 Na 0.66666666666667 0.33333333333333 0.08333333333333 22.990 > 2 5 Na 0.33333333333333 0.66666666666667 0.91666666666667 22.990 > 1 6 Na 0.33333333333333 0.66666666666667 0.41666666666667 22.990 > 2 7 Sr 0.98299972839958 0.66666666666667 0.41666666666667 87.620 > 7 8 Sr 0.66666666666667 0.68366693826708 0.58333333333333 87.620 > 8 9 Sr 0.33333333333333 0.31633306173292 0.41666666666667 87.620 > 9 10 Sr 0.01700027160042 0.33333333333333 0.58333333333333 87.620 > 10 11 Sr 0.68366693826708 0.01700027160042 0.41666666666667 87.620 > 11 12 Sr 0.31633306173292 0.98299972839958 0.58333333333333 87.620 > 12 13 Sr 0.64966639506625 0.00000000000000 0.75000000000000 87.620 > 7 14 Sr 0.33333333333333 0.01700027160042 0.91666666666667 87.620 > 8 15 Sr 0.00000000000000 0.64966639506625 0.75000000000000 87.620 > 9 16 Sr 0.68366693826708 0.66666666666667 0.91666666666667 87.620 > 10 17 Sr 0.35033360493375 0.35033360493375 0.75000000000000 87.620 > 11 18 Sr 0.98299972839958 0.31633306173292 0.91666666666667 87.620 > 12 19 Sr 0.31633306173292 0.33333333333333 0.08333333333333 87.620 > 7 20 Sr 0.00000000000000 0.35033360493375 0.25000000000000 87.620 > 8 21 Sr 0.66666666666667 0.98299972839958 0.08333333333333 87.620 > 9 22 Sr 0.35033360493375 0.00000000000000 0.25000000000000 87.620 > 10 23 Sr 0.01700027160042 0.68366693826708 0.08333333333333 87.620 > 11 24 Sr 0.64966639506625 0.64966639506625 0.25000000000000 87.620 > 12 25 Bi 0.00000000000000 0.00000000000000 0.00000000000000 208.980 > 25 26 Bi 0.00000000000000 0.00000000000000 0.50000000000000 208.980 > 26 27 Bi 0.66666666666667 0.33333333333333 0.33333333333333 208.980 > 25 28 Bi 0.66666666666667 0.33333333333333 0.83333333333333 208.980 > 26 29 Bi 0.33333333333333 0.66666666666667 0.66666666666667 208.980 > 25 30 Bi 0.33333333333333 0.66666666666667 0.16666666666667 208.980 > 26 31 O 0.84147459448971 0.03082778819082 0.60341162023524 15.999 > 31 32 O 0.96917221180918 0.81064680629889 0.60341162023524 15.999 > 32 33 O 0.03082778819082 0.18935319370111 0.39658837976476 15.999 > 33 34 O 0.85601986036778 0.36416112152415 0.43674495356857 15.999 > 34 35 O 0.81064680629889 0.84147459448971 0.39658837976476 15.999 > 35 36 O 0.15852540551029 0.96917221180918 0.39658837976476 15.999 > 36 37 O 0.63583887847585 0.49185873884363 0.43674495356857 15.999 > 37 38 O 0.50814126115637 0.14398013963222 0.43674495356857 15.999 > 38 39 O 0.14398013963222 0.63583887847585 0.56325504643143 15.999 > 39 40 O 0.18935319370111 0.15852540551029 0.60341162023524 15.999 > 40 41 O 0.36416112152415 0.50814126115637 0.56325504643143 15.999 > 41 42 O 0.49185873884363 0.85601986036778 0.56325504643143 15.999 > 42 43 O 0.50814126115637 0.36416112152415 0.93674495356857 15.999 > 31 44 O 0.63583887847585 0.14398013963222 0.93674495356857 15.999 > 32 45 O 0.69749445485748 0.52268652703444 0.72992171309809 15.999 > 33 46 O 0.52268652703444 0.69749445485748 0.77007828690191 15.999 > 34 47 O 0.47731347296555 0.17480792782304 0.72992171309809 15.999 > 35 48 O 0.82519207217696 0.30250554514252 0.72992171309809 15.999 > 36 49 O 0.30250554514252 0.82519207217696 0.77007828690191 15.999 > 37 50 O 0.17480792782304 0.47731347296555 0.77007828690191 15.999 > 38 51 O 0.81064680629889 0.96917221180918 0.89658837976476 15.999 > 39 52 O 0.85601986036778 0.49185873884363 0.93674495356857 15.999 > 40 53 O 0.03082778819082 0.84147459448971 0.89658837976476 15.999 > 41 54 O 0.15852540551029 0.18935319370111 0.89658837976476 15.999 > 42 55 O 0.17480792782304 0.69749445485748 0.27007828690191 15.999 > 31 56 O 0.30250554514252 0.47731347296555 0.27007828690191 15.999 > 32 57 O 0.36416112152415 0.85601986036778 0.06325504643143 15.999 > 33 58 O 0.18935319370111 0.03082778819082 0.10341162023524 15.999 > 34 59 O 0.14398013963222 0.50814126115637 0.06325504643143 15.999 > 35 60 O 0.49185873884363 0.63583887847585 0.06325504643143 15.999 > 36 61 O 0.96917221180918 0.15852540551029 0.10341162023524 15.999 > 37 62 O 0.84147459448971 0.81064680629889 0.10341162023524 15.999 > 38 63 O 0.47731347296555 0.30250554514252 0.22992171309809 15.999 > 39 64 O 0.52268652703444 0.82519207217696 0.27007828690191 15.999 > 40 65 O 0.69749445485748 0.17480792782304 0.22992171309809 15.999 > 41 66 O 0.82519207217696 0.52268652703444 0.22992171309809 15.999 > 42 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.1296274 -0.0000000 0.0000000 0.0000000 4.1296274 0.0000000 0.0000000 0.0000000 3.9458312 -------------------------- Born effective charges -------------------------- 1 Na 0.8523545 -0.0000000 -0.0000000 -0.0000000 0.8523545 0.0000000 -0.0000000 0.0000000 1.2667401 2 Na 0.8523545 -0.0000000 -0.0000000 -0.0000000 0.8523545 0.0000000 -0.0000000 0.0000000 1.2667401 3 Sr 2.4698046 -0.0000000 -0.0000000 0.0000000 2.6199614 0.3582453 -0.0000000 0.3070610 2.4402759 4 Sr 2.5824222 0.0650198 -0.3102496 0.0650198 2.5073438 -0.1791227 -0.2659226 -0.1535305 2.4402759 5 Sr 2.5824222 0.0650198 -0.3102496 0.0650198 2.5073438 -0.1791227 -0.2659226 -0.1535305 2.4402759 6 Sr 2.4698046 -0.0000000 -0.0000000 0.0000000 2.6199614 0.3582453 -0.0000000 0.3070610 2.4402759 7 Sr 2.5824222 -0.0650198 0.3102496 -0.0650198 2.5073438 -0.1791227 0.2659226 -0.1535305 2.4402759 8 Sr 2.5824222 -0.0650198 0.3102496 -0.0650198 2.5073438 -0.1791227 0.2659226 -0.1535305 2.4402759 9 Bi 4.3917637 0.0572152 -0.0000000 -0.0572152 4.3917637 0.0000000 -0.0000000 0.0000000 3.9735773 10 Bi 4.3917637 -0.0572152 -0.0000000 0.0572152 4.3917637 0.0000000 -0.0000000 0.0000000 3.9735773 11 O -2.4241339 0.1078505 0.5608500 0.0079010 -1.8687884 -0.0570568 0.5687370 -0.0506504 -2.0935242 12 O -1.9575030 0.2615085 -0.2310124 0.1615591 -2.3354194 0.5142387 -0.2405040 0.5178659 -2.0935242 13 O -1.9575030 0.2615085 -0.2310124 0.1615591 -2.3354194 0.5142387 -0.2405040 0.5178659 -2.0935242 14 O -2.4241339 -0.1078505 -0.5608500 -0.0079010 -1.8687884 -0.0570568 -0.5687370 -0.0506504 -2.0935242 15 O -2.0577466 -0.2194348 -0.3298376 -0.3193843 -2.2351757 -0.4571820 -0.3282331 -0.4672155 -2.0935242 16 O -2.4241339 0.1078505 0.5608500 0.0079010 -1.8687884 -0.0570568 0.5687370 -0.0506504 -2.0935242 17 O -2.0577466 0.2194348 0.3298376 0.3193843 -2.2351757 -0.4571820 0.3282331 -0.4672155 -2.0935242 18 O -1.9575030 -0.2615085 0.2310124 -0.1615591 -2.3354194 0.5142387 0.2405040 0.5178659 -2.0935242 19 O -2.4241339 -0.1078505 -0.5608500 -0.0079010 -1.8687884 -0.0570568 -0.5687370 -0.0506504 -2.0935242 20 O -2.0577466 -0.2194348 -0.3298376 -0.3193843 -2.2351757 -0.4571820 -0.3282331 -0.4672155 -2.0935242 21 O -2.0577466 0.2194348 0.3298376 0.3193843 -2.2351757 -0.4571820 0.3282331 -0.4672155 -2.0935242 22 O -1.9575030 -0.2615085 0.2310124 -0.1615591 -2.3354194 0.5142387 0.2405040 0.5178659 -2.0935242 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 7 ] 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: 0.60, Number of G-points: 299, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/44) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.740 ( 0.000 0.000 0.000) 0.000 2.740 ( 0.000 0.000 0.000) 0.000 2.806 ( 0.000 0.000 0.000) 0.000 3.141 ( 0.000 0.000 0.000) 0.000 3.146 ( 0.000 0.000 0.000) 0.000 3.153 ( 0.000 0.000 0.000) 0.000 3.153 ( 0.000 0.000 0.000) 0.000 3.309 ( 0.000 0.000 0.000) 0.000 3.309 ( 0.000 0.000 0.000) 0.000 3.536 ( 0.000 0.000 0.000) 0.000 3.964 ( 0.000 0.000 0.000) 0.000 3.964 ( 0.000 0.000 0.000) 0.000 4.130 ( 0.000 0.000 0.000) 0.000 4.130 ( 0.000 0.000 0.000) 0.000 4.182 ( 0.000 0.000 0.000) 0.000 4.360 ( 0.000 0.000 0.000) 0.000 4.360 ( 0.000 0.000 0.000) 0.000 4.456 ( 0.000 0.000 0.000) 0.000 4.781 ( 0.000 0.000 0.000) 0.000 5.081 ( 0.000 0.000 0.000) 0.000 5.081 ( 0.000 0.000 0.000) 0.000 5.218 ( 0.000 0.000 0.000) 0.000 5.438 ( 0.000 0.000 0.000) 0.000 5.438 ( 0.000 0.000 0.000) 0.000 5.455 ( 0.000 0.000 0.000) 0.000 5.455 ( 0.000 0.000 0.000) 0.000 5.747 ( 0.000 0.000 0.000) 0.000 5.747 ( 0.000 0.000 0.000) 0.000 5.930 ( 0.000 0.000 0.000) 0.000 5.951 ( 0.000 0.000 0.000) 0.000 5.951 ( 0.000 0.000 0.000) 0.000 5.985 ( 0.000 0.000 0.000) 0.000 7.036 ( 0.000 0.000 0.000) 0.000 7.036 ( 0.000 0.000 0.000) 0.000 7.803 ( 0.000 0.000 0.000) 0.000 7.803 ( 0.000 0.000 0.000) 0.000 7.838 ( 0.000 0.000 0.000) 0.000 8.328 ( 0.000 0.000 0.000) 0.000 8.372 ( 0.000 0.000 0.000) 0.000 8.433 ( 0.000 0.000 0.000) 0.000 8.433 ( 0.000 0.000 0.000) 0.000 9.047 ( 0.000 0.000 0.000) 0.000 9.413 ( 0.000 0.000 0.000) 0.000 9.413 ( 0.000 0.000 0.000) 0.000 9.434 ( 0.000 0.000 0.000) 0.000 10.103 ( 0.000 0.000 0.000) 0.000 10.103 ( 0.000 0.000 0.000) 0.000 10.147 ( 0.000 0.000 0.000) 0.000 10.147 ( 0.000 0.000 0.000) 0.000 10.650 ( 0.000 0.000 0.000) 0.000 10.663 ( 0.000 0.000 0.000) 0.000 14.629 ( 0.000 0.000 0.000) 0.000 14.838 ( 0.000 0.000 0.000) 0.000 14.838 ( 0.000 0.000 0.000) 0.000 15.123 ( 0.000 0.000 0.000) 0.000 15.123 ( 0.000 0.000 0.000) 0.000 15.589 ( 0.000 0.000 0.000) 0.000 15.624 ( 0.000 0.000 0.000) 0.000 15.624 ( 0.000 0.000 0.000) 0.000 16.328 ( 0.000 0.000 0.000) 0.000 16.328 ( 0.000 0.000 0.000) 0.000 17.624 ( 0.000 0.000 0.000) 0.000 17.746 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/44) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( 18.300 10.566 16.882) 27.047 0.648 ( 20.507 11.839 20.138) 31.084 1.016 ( 31.431 18.146 31.925) 48.336 2.768 ( 2.065 1.192 0.702) 2.486 2.777 ( -2.989 -1.726 -9.485) 10.093 2.852 ( 4.007 2.314 1.093) 4.755 3.024 ( -4.829 -2.788 -7.247) 9.144 3.057 ( -3.717 -2.146 -2.081) 4.770 3.166 ( 1.678 0.969 0.104) 1.941 3.180 ( 0.511 0.295 -8.062) 8.084 3.260 ( -0.975 -0.563 5.255) 5.374 3.419 ( 3.637 2.100 6.550) 7.781 3.604 ( 0.855 0.494 7.077) 7.146 3.899 ( -2.265 -1.307 -2.436) 3.574 3.980 ( 0.588 0.340 -1.201) 1.380 4.041 ( -5.870 -3.389 -3.693) 7.718 4.168 ( -5.403 -3.120 0.325) 6.248 4.284 ( 0.187 0.108 7.750) 7.753 4.365 ( 1.993 1.151 -2.410) 3.332 4.444 ( 6.648 3.838 2.908) 8.209 4.445 ( 4.459 2.575 -9.502) 10.807 4.738 ( -1.836 -1.060 -2.634) 3.382 5.029 ( -3.047 -1.759 -2.114) 4.105 5.262 ( 1.069 0.617 1.836) 2.212 5.299 ( -4.618 -2.666 -4.787) 7.166 5.388 ( -1.782 -1.029 -2.568) 3.291 5.457 ( -1.273 -0.735 0.356) 1.513 5.467 ( 1.024 0.591 0.043) 1.183 5.649 ( 0.316 0.182 -14.761) 14.765 5.726 ( -2.051 -1.184 0.738) 2.481 5.736 ( -5.109 -2.950 0.505) 5.921 5.915 ( 3.499 2.020 -9.454) 10.281 5.960 ( 6.879 3.972 -10.794) 13.402 5.965 ( 1.782 1.029 -1.342) 2.457 6.177 ( 7.984 4.609 8.043) 12.234 7.061 ( -0.008 -0.004 4.203) 4.203 7.142 ( 6.127 3.538 5.636) 9.045 7.739 ( -8.790 -5.075 -0.201) 10.152 7.861 ( 3.308 1.910 1.832) 4.236 7.898 ( 4.580 2.644 -14.323) 15.268 8.388 ( -0.567 -0.327 1.527) 1.661 8.401 ( -0.446 -0.258 2.099) 2.161 8.416 ( 0.114 0.066 0.209) 0.247 8.974 ( 3.417 1.973 -8.591) 9.453 9.270 ( -9.605 -5.545 -4.015) 11.795 9.347 ( -6.552 -3.783 -2.629) 8.010 9.465 ( 3.633 2.098 1.918) 4.613 9.827 ( -8.379 -4.837 22.720) 24.694 10.032 ( -0.153 -0.089 -4.430) 4.433 10.133 ( -2.495 -1.440 1.357) 3.184 10.273 ( 4.326 2.497 6.281) 8.025 10.635 ( 0.297 0.171 -2.495) 2.518 10.699 ( 3.141 1.813 0.642) 3.683 11.316 ( 13.300 7.679 -25.123) 29.445 14.728 ( -8.990 -5.190 7.254) 12.664 14.818 ( 1.376 0.794 -5.480) 5.705 15.097 ( -14.615 -8.438 20.059) 26.214 15.101 ( -5.090 -2.939 4.578) 7.450 15.204 ( 3.240 1.870 5.783) 6.887 15.564 ( -0.360 -0.208 -6.361) 6.374 15.626 ( 4.575 2.641 -1.657) 5.536 16.280 ( -4.015 -2.318 -1.332) 4.823 16.450 ( 4.790 2.765 10.008) 11.434 17.513 ( -0.045 -0.026 -8.569) 8.569 17.639 ( 0.613 0.354 1.434) 1.599 17.766 ( 1.527 0.881 -0.137) 1.768 ======================= Grid point 2 (3/44) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 17.277 9.975 16.732) 26.038 1.267 ( 19.341 11.166 18.404) 28.939 1.951 ( 27.015 15.597 27.801) 41.784 2.509 ( -9.082 -5.243 -13.595) 17.170 2.730 ( -9.241 -5.336 -8.324) 13.534 2.838 ( -0.861 -0.497 -3.881) 4.006 2.896 ( -2.227 -1.286 0.747) 2.678 3.101 ( 1.167 0.674 -1.306) 1.877 3.111 ( 9.995 5.771 2.614) 11.834 3.215 ( 2.493 1.440 1.623) 3.305 3.371 ( 4.810 2.777 1.706) 5.810 3.569 ( 3.556 2.053 6.115) 7.365 3.662 ( -3.162 -1.826 1.878) 4.106 3.833 ( -3.255 -1.880 -0.757) 3.834 3.851 ( -7.451 -4.302 -1.875) 8.805 3.943 ( -0.430 -0.248 -4.831) 4.856 4.049 ( -4.916 -2.838 -1.295) 5.823 4.339 ( -1.890 -1.091 4.608) 5.098 4.347 ( -1.320 -0.762 -10.046) 10.161 4.367 ( 1.837 1.061 -8.527) 8.787 4.674 ( 10.650 6.149 4.702) 13.166 4.706 ( 3.851 2.224 -2.884) 5.301 4.947 ( -2.028 -1.171 -2.021) 3.094 5.124 ( -5.875 -3.392 -6.118) 9.135 5.217 ( -1.874 -1.082 -5.174) 5.608 5.347 ( -9.670 -5.583 -3.284) 11.639 5.371 ( -1.861 -1.074 2.602) 3.375 5.490 ( -2.855 -1.648 -3.217) 4.606 5.515 ( 3.545 2.047 1.673) 4.422 5.686 ( -6.247 -3.606 8.452) 11.111 5.708 ( 0.366 0.211 -0.880) 0.977 5.847 ( 0.488 0.282 -7.794) 7.814 5.957 ( 3.131 1.808 -5.290) 6.408 5.972 ( 0.436 0.251 -1.181) 1.284 6.468 ( 13.528 7.810 4.971) 16.393 7.139 ( 0.438 0.253 7.543) 7.560 7.361 ( 5.546 3.202 9.634) 11.569 7.508 ( -14.186 -8.190 -0.284) 16.383 7.772 ( 0.408 0.236 -12.956) 12.965 7.940 ( 2.429 1.402 -1.025) 2.986 8.386 ( 2.878 1.662 -2.507) 4.163 8.425 ( 3.239 1.870 0.608) 3.789 8.482 ( -0.883 -0.510 7.952) 8.017 8.920 ( 3.119 1.801 -10.274) 10.887 9.009 ( -10.878 -6.280 -5.378) 13.664 9.146 ( -10.398 -6.003 -2.128) 12.194 9.594 ( 6.428 3.711 2.865) 7.956 9.922 ( -4.734 -2.733 13.050) 14.148 9.999 ( 1.727 0.997 -3.997) 4.467 10.074 ( -5.007 -2.891 0.485) 5.802 10.432 ( 3.421 1.975 6.882) 7.935 10.613 ( 1.180 0.681 -3.120) 3.404 10.793 ( 5.295 3.057 1.409) 6.274 11.236 ( 2.798 1.615 -13.530) 13.911 14.656 ( -6.390 -3.689 6.125) 9.589 14.760 ( 2.152 1.242 -9.294) 9.620 15.047 ( -6.627 -3.826 5.709) 9.548 15.051 ( -5.577 -3.220 4.748) 8.001 15.342 ( 3.127 1.806 5.739) 6.781 15.506 ( 1.170 0.675 -4.060) 4.278 15.714 ( 7.427 4.288 -3.206) 9.155 16.152 ( -7.172 -4.141 -1.386) 8.397 16.697 ( 5.867 3.388 12.385) 14.117 17.376 ( -3.092 -1.785 -8.709) 9.413 17.680 ( 0.999 0.577 2.540) 2.789 17.784 ( 0.923 0.533 -1.018) 1.474 ======================= Grid point 3 (4/44) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.622 ( 15.296 8.831 15.928) 23.784 1.816 ( 14.761 8.522 14.282) 22.237 2.131 ( -9.657 -5.575 -14.468) 18.266 2.347 ( -15.198 -8.775 -12.048) 21.287 2.639 ( 11.902 6.872 14.234) 19.786 2.784 ( 0.452 0.261 -5.569) 5.594 2.922 ( 5.564 3.212 7.128) 9.596 3.151 ( -2.291 -1.323 2.504) 3.642 3.275 ( 2.649 1.530 0.951) 3.203 3.358 ( -5.605 -3.236 -4.562) 7.918 3.411 ( 11.285 6.515 7.076) 14.828 3.565 ( 0.867 0.501 -5.931) 6.015 3.659 ( -0.926 -0.535 1.956) 2.230 3.736 ( -2.395 -1.383 -5.458) 6.119 3.805 ( 0.645 0.373 7.013) 7.053 3.905 ( -0.922 -0.532 1.676) 1.986 3.962 ( -1.987 -1.147 -2.801) 3.621 4.054 ( -9.875 -5.701 -12.533) 16.943 4.347 ( -2.353 -1.358 3.854) 4.715 4.347 ( 2.387 1.378 -4.008) 4.864 4.807 ( 7.645 4.414 -1.164) 8.905 4.909 ( 5.241 3.026 2.692) 6.623 4.937 ( 3.850 2.223 -0.887) 4.533 4.958 ( -2.525 -1.458 -2.352) 3.746 5.102 ( -11.509 -6.645 -0.170) 13.290 5.105 ( -3.590 -2.073 -5.267) 6.702 5.373 ( -0.216 -0.125 2.191) 2.205 5.418 ( -2.014 -1.163 -1.910) 3.009 5.623 ( 2.769 1.599 4.892) 5.844 5.684 ( -5.693 -3.287 9.126) 11.247 5.708 ( 4.601 2.657 -7.286) 9.017 5.751 ( -2.338 -1.350 -4.490) 5.239 5.954 ( 2.978 1.719 -4.676) 5.804 5.960 ( -1.933 -1.116 2.099) 3.064 6.806 ( 16.387 9.461 2.909) 19.144 7.138 ( -14.345 -8.282 0.832) 16.585 7.328 ( 0.301 0.174 6.591) 6.600 7.465 ( -3.627 -2.094 -1.747) 4.537 7.719 ( 6.540 3.776 -0.316) 7.558 7.881 ( -3.458 -1.996 -6.212) 7.384 8.495 ( 7.129 4.116 3.015) 8.767 8.513 ( 3.741 2.160 1.112) 4.460 8.551 ( -0.027 -0.016 4.307) 4.307 8.735 ( -10.912 -6.300 -3.967) 13.209 8.871 ( 6.390 3.689 -11.641) 13.783 8.940 ( -10.662 -6.155 3.657) 12.842 9.766 ( 8.265 4.772 1.610) 9.679 9.928 ( -9.142 -5.278 4.919) 11.646 9.988 ( -1.799 -1.039 1.574) 2.606 9.991 ( 2.238 1.292 -3.888) 4.669 10.551 ( 0.961 0.555 5.207) 5.324 10.599 ( 0.902 0.521 -3.222) 3.387 10.934 ( 5.549 3.204 4.439) 7.795 11.099 ( -2.718 -1.569 -8.783) 9.327 14.641 ( -4.277 -2.469 8.212) 9.583 14.686 ( 2.802 1.618 -9.965) 10.478 15.005 ( -3.816 -2.203 4.397) 6.225 15.010 ( -0.591 -0.341 -1.358) 1.520 15.447 ( 1.371 0.792 4.013) 4.314 15.491 ( 0.594 0.343 -2.439) 2.534 15.833 ( 8.877 5.125 -2.694) 10.599 15.987 ( -8.881 -5.128 0.314) 10.260 16.956 ( 5.455 3.149 11.809) 13.384 17.187 ( -4.527 -2.614 -10.309) 11.559 17.732 ( 0.848 0.490 2.813) 2.978 17.773 ( -0.092 -0.053 -2.133) 2.136 ======================= Grid point 8 (5/44) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( -0.000 14.351 23.580) 27.604 0.885 ( -0.000 19.696 21.426) 29.103 1.497 ( -0.000 20.946 44.686) 49.352 2.657 ( 0.000 -1.630 -5.582) 5.815 2.786 ( -0.000 1.796 -0.124) 1.801 2.861 ( -0.000 4.816 -4.579) 6.645 2.915 ( 0.000 -0.692 -10.835) 10.857 3.068 ( 0.000 0.679 -4.102) 4.158 3.071 ( 0.000 1.039 -4.816) 4.927 3.160 ( -0.000 0.665 0.453) 0.805 3.348 ( 0.000 -3.022 3.710) 4.785 3.442 ( -0.000 1.475 4.239) 4.488 3.693 ( -0.000 -3.186 9.151) 9.689 3.903 ( -0.000 2.729 -3.030) 4.078 3.923 ( 0.000 0.025 -3.025) 3.025 4.066 ( 0.000 -9.523 -3.499) 10.145 4.085 ( 0.000 -3.254 -1.769) 3.704 4.297 ( -0.000 6.170 -13.197) 14.568 4.331 ( 0.000 0.482 -2.125) 2.179 4.433 ( 0.000 -5.953 9.690) 11.372 4.474 ( -0.000 10.585 2.443) 10.863 4.693 ( 0.000 -1.481 -4.406) 4.648 5.060 ( 0.000 -0.843 -0.992) 1.302 5.179 ( 0.000 -0.417 -9.648) 9.657 5.309 ( -0.000 1.770 -0.055) 1.771 5.325 ( 0.000 -2.815 -6.203) 6.812 5.344 ( 0.000 -1.071 -0.946) 1.429 5.468 ( 0.000 1.430 -11.123) 11.215 5.478 ( 0.000 0.025 -0.163) 0.164 5.708 ( 0.000 -3.811 -1.427) 4.069 5.782 ( -0.000 1.673 0.956) 1.927 5.813 ( -0.000 9.107 -7.902) 12.057 5.937 ( -0.000 0.023 0.678) 0.679 5.949 ( 0.000 -0.584 1.202) 1.337 6.298 ( -0.000 2.403 11.330) 11.582 7.179 ( -0.000 1.673 9.385) 9.533 7.197 ( -0.000 6.214 7.749) 9.933 7.697 ( 0.000 -4.690 -6.012) 7.625 7.793 ( 0.000 -7.797 2.067) 8.066 7.888 ( -0.000 7.991 -4.154) 9.006 8.351 ( 0.000 0.693 -5.343) 5.388 8.361 ( -0.000 2.084 -3.855) 4.382 8.501 ( -0.000 -1.121 8.470) 8.544 8.864 ( 0.000 2.006 -9.315) 9.528 9.294 ( 0.000 -5.872 -3.354) 6.762 9.321 ( 0.000 -2.001 -6.124) 6.443 9.388 ( 0.000 -3.830 0.170) 3.834 9.869 ( 0.000 -11.755 4.635) 12.636 10.101 ( -0.000 4.424 -3.704) 5.770 10.255 ( 0.000 -4.254 9.278) 10.207 10.303 ( -0.000 1.133 9.403) 9.471 10.587 ( 0.000 1.525 -4.864) 5.098 10.716 ( -0.000 4.324 1.482) 4.571 11.122 ( -0.000 14.036 -9.741) 17.085 14.703 ( 0.000 -2.114 -7.434) 7.729 14.757 ( 0.000 1.073 -5.850) 5.947 15.156 ( 0.000 -16.471 8.941) 18.741 15.234 ( -0.000 -2.053 8.106) 8.362 15.356 ( -0.000 -1.208 6.150) 6.268 15.419 ( 0.000 -3.618 -10.608) 11.208 15.629 ( -0.000 8.595 -3.413) 9.248 16.363 ( 0.000 -5.600 4.706) 7.315 16.513 ( -0.000 1.300 12.068) 12.137 17.409 ( 0.000 -0.164 -8.309) 8.311 17.665 ( -0.000 0.856 2.597) 2.734 17.767 ( -0.000 1.636 -0.007) 1.636 ======================= Grid point 9 (6/44) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 6.745 12.962 21.641) 26.112 1.380 ( 11.123 15.750 18.532) 26.744 2.237 ( 8.564 15.410 34.668) 38.893 2.475 ( -10.654 -1.814 -7.965) 13.425 2.710 ( -8.013 0.233 -13.333) 15.558 2.802 ( -0.397 0.430 -1.174) 1.312 2.912 ( 3.586 4.779 -1.831) 6.249 3.041 ( 2.647 2.412 -2.154) 4.179 3.073 ( 5.687 5.556 0.618) 7.974 3.200 ( 3.268 0.715 1.162) 3.542 3.368 ( 1.594 0.262 1.556) 2.243 3.533 ( 6.205 -0.199 -1.139) 6.312 3.741 ( -1.904 -5.309 4.478) 7.202 3.827 ( -3.696 -2.953 -8.832) 10.019 3.846 ( -8.946 -4.140 0.313) 9.862 3.888 ( -0.048 -5.592 -0.748) 5.642 4.089 ( 0.269 0.929 -0.004) 0.967 4.217 ( 0.314 6.676 -11.489) 13.291 4.305 ( 0.467 -0.847 -2.286) 2.483 4.471 ( -4.770 -2.994 8.983) 10.603 4.627 ( 1.913 -0.592 -4.608) 5.024 4.657 ( 6.690 9.791 3.155) 12.271 4.966 ( -4.205 -0.078 -1.979) 4.648 5.092 ( -2.105 -1.900 -6.349) 6.954 5.179 ( -3.687 -2.504 -4.708) 6.484 5.308 ( 4.445 -2.751 -4.617) 6.974 5.321 ( -0.642 -4.177 -6.823) 8.025 5.454 ( -1.016 0.204 -2.804) 2.989 5.457 ( 7.103 -0.393 2.630) 7.584 5.633 ( 0.511 -2.966 -5.229) 6.033 5.750 ( -2.509 4.271 -5.207) 7.187 5.851 ( 4.161 4.529 -4.572) 7.664 5.915 ( -5.099 -2.945 5.782) 8.253 5.995 ( -0.052 -1.261 5.643) 5.782 6.481 ( 5.226 3.175 9.493) 11.292 7.268 ( -2.997 2.859 8.944) 9.857 7.438 ( 6.397 4.965 10.625) 13.359 7.572 ( 1.883 -6.843 -9.865) 12.153 7.642 ( -11.806 -8.350 1.104) 14.503 7.909 ( 1.165 2.227 -3.693) 4.467 8.324 ( 3.316 1.831 -3.029) 4.850 8.388 ( 3.610 6.131 -1.071) 7.195 8.574 ( -0.626 -1.306 5.348) 5.541 8.762 ( 1.509 2.108 -11.857) 12.137 9.070 ( -12.469 -6.545 -3.080) 14.415 9.196 ( -5.565 -2.932 -2.698) 6.845 9.481 ( 11.650 -2.043 -0.479) 11.838 9.855 ( 4.516 -7.824 0.291) 9.038 10.062 ( -2.260 2.558 -3.673) 5.014 10.211 ( -9.387 -4.347 5.196) 11.576 10.479 ( 4.386 0.357 7.268) 8.496 10.571 ( 0.604 2.413 -1.067) 2.707 10.806 ( 2.625 6.731 3.068) 7.849 11.126 ( 0.389 5.995 -5.987) 8.481 14.593 ( 2.113 -1.343 -10.479) 10.774 14.693 ( -0.037 1.064 -4.687) 4.806 15.084 ( -3.343 -12.716 6.085) 14.488 15.174 ( -5.098 -6.699 -3.452) 9.099 15.377 ( 2.922 2.281 3.444) 5.060 15.477 ( 1.501 5.072 3.282) 6.225 15.667 ( 1.247 7.998 -1.951) 8.327 16.268 ( -9.671 -6.653 4.092) 12.431 16.757 ( 7.866 1.207 11.986) 14.388 17.276 ( -1.655 -2.909 -9.679) 10.241 17.713 ( 0.427 1.255 3.201) 3.464 17.776 ( -0.127 1.254 -0.794) 1.490 ======================= Grid point 10 (7/44) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.746 ( 9.094 10.041 18.182) 22.674 1.877 ( 12.538 12.119 14.004) 22.365 2.126 ( -15.641 -1.700 -9.424) 18.340 2.350 ( -14.255 -3.322 -13.511) 19.920 2.700 ( 2.970 1.021 1.995) 3.721 2.817 ( -3.169 4.007 7.893) 9.402 2.986 ( 4.267 7.283 5.025) 9.823 3.153 ( 7.758 2.290 0.780) 8.126 3.263 ( 3.931 3.409 0.215) 5.208 3.344 ( -4.614 -1.263 -7.363) 8.781 3.407 ( 11.924 8.527 12.132) 19.028 3.542 ( -4.945 -6.482 0.681) 8.181 3.574 ( -0.170 -2.977 -6.155) 6.839 3.640 ( -0.071 -4.818 -7.354) 8.792 3.800 ( 4.464 -4.388 1.629) 6.468 3.922 ( 1.320 1.912 1.382) 2.703 4.052 ( -7.549 3.964 -4.261) 9.532 4.058 ( -9.954 0.716 -1.826) 10.146 4.301 ( 2.223 -2.100 0.692) 3.135 4.469 ( -5.766 -3.145 7.773) 10.176 4.678 ( 9.885 3.677 -2.824) 10.918 4.859 ( 6.843 3.056 1.982) 7.752 4.918 ( -1.821 -1.166 -2.612) 3.390 4.990 ( -0.000 4.819 -0.669) 4.865 5.086 ( -2.303 0.816 -3.236) 4.055 5.179 ( -6.801 -5.580 -0.630) 8.820 5.292 ( 5.421 -3.004 -5.301) 8.156 5.396 ( -1.500 -1.439 -2.070) 2.933 5.534 ( 2.911 -0.264 -8.897) 9.365 5.598 ( 6.273 -0.522 -2.313) 6.706 5.699 ( -0.807 2.237 -0.671) 2.471 5.826 ( 0.253 0.537 -6.123) 6.151 5.932 ( -2.143 -3.368 8.166) 9.090 6.050 ( -3.373 0.434 7.846) 8.551 6.733 ( 11.001 4.694 6.865) 13.791 7.274 ( -8.833 -10.228 -0.138) 13.514 7.399 ( -6.776 -4.667 -7.063) 10.844 7.429 ( -2.917 1.305 3.349) 4.629 7.712 ( 7.225 3.967 7.191) 10.939 7.861 ( -2.563 -1.143 -0.596) 2.869 8.413 ( 8.998 1.862 -0.482) 9.202 8.504 ( 3.114 4.604 -0.032) 5.558 8.578 ( -1.112 -0.934 -1.367) 1.995 8.692 ( 5.180 7.277 -9.480) 13.025 8.800 ( -12.064 -5.852 -3.016) 13.743 9.086 ( -7.168 -3.116 5.035) 9.298 9.639 ( 11.914 0.722 -1.583) 12.040 9.849 ( 4.377 -8.241 -2.653) 9.701 9.986 ( -2.662 -0.641 -4.792) 5.519 10.096 ( -6.753 -2.021 2.624) 7.521 10.557 ( 0.675 0.163 -0.942) 1.170 10.613 ( -0.367 0.333 4.507) 4.534 10.982 ( 4.594 7.382 6.768) 11.018 11.079 ( -3.714 2.632 -3.013) 5.459 14.495 ( 4.337 0.046 -11.838) 12.608 14.677 ( 2.505 1.274 -2.391) 3.690 15.002 ( -2.338 -7.080 -0.074) 7.456 15.050 ( -1.661 -6.402 1.572) 6.798 15.460 ( 1.340 3.595 -0.412) 3.859 15.537 ( -3.550 4.646 2.442) 6.336 15.781 ( 4.972 5.941 3.609) 8.546 16.113 ( -9.930 -7.282 3.949) 12.931 17.008 ( 6.864 0.143 7.273) 10.001 17.090 ( -3.021 -2.795 -8.149) 9.129 17.760 ( -0.902 0.650 -1.684) 2.018 17.768 ( 0.196 1.243 2.793) 3.063 ======================= Grid point 11 (8/44) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.682 ( -20.962 -3.240 -9.076) 23.071 1.825 ( -17.553 -3.743 -13.289) 22.332 2.251 ( 6.980 6.840 15.571) 18.384 2.348 ( 14.430 11.318 9.579) 20.690 2.657 ( -10.520 -3.044 -4.552) 11.860 2.805 ( -1.949 -5.225 -0.610) 5.610 3.018 ( -14.871 2.526 -4.011) 15.608 3.135 ( -0.158 2.262 -1.637) 2.797 3.247 ( 2.956 -0.056 -1.186) 3.185 3.361 ( 3.225 4.981 -0.130) 5.935 3.397 ( -4.032 -7.245 -3.338) 8.938 3.553 ( 8.518 -0.550 -1.649) 8.693 3.603 ( 2.516 -3.856 2.024) 5.029 3.673 ( 4.039 -1.343 -0.912) 4.353 3.779 ( -4.588 0.373 -5.243) 6.977 3.878 ( -4.593 -3.636 -1.285) 5.997 4.040 ( 3.471 9.457 6.593) 12.039 4.155 ( 5.687 8.210 11.973) 15.591 4.317 ( 0.668 -2.327 1.232) 2.717 4.453 ( -4.488 -3.071 6.499) 8.474 4.818 ( -1.616 -3.272 -1.456) 3.929 4.874 ( 12.357 4.756 -0.197) 13.242 4.983 ( -6.150 1.631 -1.854) 6.628 5.017 ( 5.298 1.308 3.363) 6.410 5.040 ( -6.574 -2.527 1.642) 7.232 5.123 ( 4.604 4.361 2.721) 6.901 5.276 ( 4.624 -3.945 -4.443) 7.529 5.367 ( 2.824 -1.904 -1.462) 3.706 5.468 ( 6.156 4.445 -12.192) 14.363 5.586 ( -0.223 0.499 -4.232) 4.267 5.711 ( 1.024 -3.152 -4.694) 5.746 5.832 ( 2.683 2.243 5.619) 6.618 5.961 ( -0.636 -4.119 4.863) 6.404 6.092 ( -5.603 2.441 7.623) 9.771 6.951 ( -14.361 -10.491 -0.460) 17.791 7.028 ( 9.283 3.844 3.878) 10.770 7.214 ( 0.765 -2.803 -8.885) 9.348 7.457 ( -1.942 4.456 -3.135) 5.785 7.788 ( -0.565 -5.104 6.209) 8.057 7.947 ( 1.648 3.330 7.237) 8.135 8.457 ( 0.594 0.199 -6.818) 6.847 8.496 ( -0.922 -1.148 -6.100) 6.276 8.562 ( -8.490 -3.780 -1.702) 9.448 8.626 ( 12.395 1.627 1.003) 12.542 8.864 ( 8.047 13.033 2.079) 15.458 9.066 ( -5.475 -1.988 9.469) 11.117 9.708 ( 0.995 -7.351 -7.538) 10.576 9.804 ( 5.613 2.772 -4.130) 7.500 9.894 ( 1.384 -5.523 -2.532) 6.231 10.077 ( -1.252 1.178 3.270) 3.695 10.511 ( -2.407 -1.282 -3.412) 4.368 10.643 ( -0.936 -0.423 2.480) 2.685 10.982 ( -6.600 0.500 -1.297) 6.745 11.215 ( 3.575 5.850 10.331) 12.399 14.442 ( 6.791 1.397 -10.945) 12.957 14.724 ( 5.057 2.004 -1.556) 5.658 14.929 ( 0.307 -7.262 0.888) 7.323 15.028 ( -0.520 -0.994 1.426) 1.815 15.440 ( -3.409 2.747 -4.169) 6.045 15.547 ( -2.481 2.847 1.644) 4.119 15.935 ( -2.629 -3.895 4.699) 6.646 16.003 ( -1.236 2.529 6.401) 6.992 16.841 ( -4.110 -5.046 -12.251) 13.872 17.240 ( 5.824 1.625 8.108) 10.114 17.718 ( -1.537 0.132 -2.244) 2.723 17.806 ( -0.487 0.793 2.002) 2.208 ======================= Grid point 12 (9/44) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( -24.852 -2.721 -6.788) 25.905 1.321 ( -23.808 -3.800 -12.167) 27.006 2.096 ( -36.639 -8.874 -10.199) 39.054 2.578 ( 6.758 3.107 10.826) 13.136 2.732 ( 12.745 9.608 5.951) 17.035 2.815 ( 4.974 -2.000 0.761) 5.415 2.926 ( -3.314 3.804 -1.199) 5.186 3.090 ( -1.171 -2.858 -1.222) 3.322 3.169 ( -6.914 -5.235 -3.710) 9.433 3.245 ( -3.327 2.639 1.255) 4.428 3.408 ( -3.861 -2.099 -0.697) 4.450 3.538 ( -3.689 0.925 -3.088) 4.899 3.642 ( -3.195 -2.448 -3.704) 5.470 3.734 ( 11.846 0.850 0.034) 11.876 3.759 ( 5.278 2.226 -1.006) 5.816 3.876 ( 10.038 -4.015 2.469) 11.089 4.143 ( -4.152 6.169 2.252) 7.770 4.311 ( -0.071 -0.614 -0.024) 0.619 4.437 ( -1.568 -1.114 6.217) 6.508 4.502 ( 4.305 3.676 10.250) 11.709 4.721 ( -7.250 -2.703 -2.605) 8.164 4.794 ( -10.093 -2.108 -0.711) 10.336 4.975 ( -0.924 0.184 1.397) 1.685 5.124 ( 6.911 4.383 2.854) 8.667 5.221 ( 9.910 0.949 0.952) 10.000 5.244 ( 10.149 3.083 1.745) 10.750 5.287 ( 4.992 -2.525 0.808) 5.652 5.402 ( 6.887 -0.704 -2.391) 7.324 5.496 ( 6.349 2.913 -6.109) 9.280 5.535 ( -1.134 0.779 -1.135) 1.783 5.639 ( 3.042 -2.022 -6.005) 7.029 5.926 ( -1.191 -2.512 3.830) 4.733 6.005 ( 2.076 1.226 4.430) 5.043 6.112 ( -5.217 3.198 5.417) 8.172 6.609 ( -18.243 -8.186 -0.325) 19.998 7.067 ( 0.243 -0.285 -4.735) 4.750 7.302 ( 3.975 0.172 -3.272) 5.151 7.409 ( 5.131 5.339 -0.354) 7.413 7.837 ( 0.656 -6.378 5.857) 8.684 8.025 ( -2.028 2.933 3.622) 5.083 8.389 ( 0.480 -0.084 -5.266) 5.288 8.401 ( -0.943 -0.921 -4.179) 4.382 8.451 ( -3.584 -0.353 1.082) 3.760 8.868 ( 15.488 0.962 1.512) 15.591 9.071 ( 1.365 1.915 4.692) 5.249 9.158 ( 2.632 9.377 8.381) 12.849 9.528 ( -0.802 -9.369 -7.402) 11.967 9.752 ( -1.827 1.736 -9.136) 9.477 9.939 ( 7.419 -3.494 0.750) 8.235 10.132 ( -0.172 3.714 3.240) 4.932 10.394 ( -4.427 -2.801 -4.350) 6.810 10.650 ( -0.765 -0.307 1.362) 1.592 10.867 ( -7.755 -0.388 -0.249) 7.769 11.422 ( 2.038 2.988 10.549) 11.152 14.446 ( 8.538 1.969 -9.069) 12.610 14.803 ( 5.937 2.018 -1.655) 6.485 14.904 ( 0.667 -6.590 2.454) 7.064 15.042 ( 0.437 2.966 -0.582) 3.054 15.335 ( -5.418 0.113 -3.695) 6.559 15.557 ( -0.686 1.745 1.225) 2.240 15.827 ( -7.851 -4.061 2.322) 9.139 16.180 ( 3.190 4.432 7.761) 9.489 16.587 ( -4.847 -4.884 -11.252) 13.189 17.412 ( 5.349 1.050 5.008) 7.402 17.672 ( -1.533 -0.107 -1.498) 2.146 17.814 ( -1.438 0.200 0.866) 1.691 ======================= Grid point 13 (10/44) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( -27.065 0.000 0.000) 27.065 0.838 ( -27.983 0.000 0.000) 27.983 1.373 ( -45.452 0.000 0.000) 45.452 2.708 ( 2.934 -0.000 -0.000) 2.934 2.875 ( -0.161 0.000 0.000) 0.161 2.932 ( -7.306 0.000 0.000) 7.306 2.954 ( 8.268 -0.000 -0.000) 8.268 3.034 ( 9.497 -0.000 -0.000) 9.497 3.107 ( 0.714 -0.000 -0.000) 0.714 3.253 ( -1.160 0.000 0.000) 1.160 3.306 ( -5.869 0.000 0.000) 5.869 3.418 ( -7.361 0.000 0.000) 7.361 3.567 ( -1.035 0.000 0.000) 1.035 3.842 ( 5.796 -0.000 -0.000) 5.796 3.924 ( 11.932 -0.000 -0.000) 11.932 4.028 ( 5.442 -0.000 -0.000) 5.442 4.112 ( -1.629 0.000 0.000) 1.629 4.289 ( -3.181 0.000 0.000) 3.181 4.427 ( -3.016 0.000 0.000) 3.016 4.520 ( -9.908 0.000 0.000) 9.908 4.611 ( -10.149 0.000 0.000) 10.149 4.705 ( 4.708 -0.000 -0.000) 4.708 5.013 ( 2.935 -0.000 -0.000) 2.935 5.258 ( 6.259 -0.000 -0.000) 6.259 5.260 ( 0.880 -0.000 -0.000) 0.880 5.368 ( 3.805 -0.000 -0.000) 3.805 5.414 ( 4.643 -0.000 -0.000) 4.643 5.464 ( -2.079 0.000 0.000) 2.079 5.585 ( 18.322 -0.000 -0.000) 18.322 5.609 ( 7.251 -0.000 -0.000) 7.251 5.658 ( 5.608 -0.000 -0.000) 5.608 5.915 ( -0.322 0.000 0.000) 0.322 6.022 ( -3.832 0.000 0.000) 3.832 6.158 ( 0.577 -0.000 -0.000) 0.577 6.310 ( -16.811 0.000 0.000) 16.811 7.042 ( 0.095 -0.000 -0.000) 0.095 7.195 ( -7.722 0.000 0.000) 7.722 7.627 ( 13.267 -0.000 -0.000) 13.267 7.818 ( -1.134 0.000 0.000) 1.134 8.067 ( -0.020 0.000 0.000) 0.020 8.348 ( -1.083 0.000 0.000) 1.083 8.361 ( 0.392 -0.000 -0.000) 0.392 8.439 ( -0.599 0.000 0.000) 0.599 9.039 ( 3.486 -0.000 -0.000) 3.486 9.187 ( 11.127 -0.000 -0.000) 11.127 9.363 ( 1.641 -0.000 -0.000) 1.641 9.387 ( 2.719 -0.000 -0.000) 2.719 9.633 ( -4.301 0.000 0.000) 4.301 10.019 ( 5.053 -0.000 -0.000) 5.053 10.185 ( -0.418 0.000 0.000) 0.418 10.257 ( -6.068 0.000 0.000) 6.068 10.651 ( -0.220 0.000 0.000) 0.220 10.758 ( -6.379 0.000 0.000) 6.379 11.550 ( 2.022 -0.000 -0.000) 2.022 14.500 ( 7.274 -0.000 -0.000) 7.274 14.878 ( -1.962 0.000 0.000) 1.962 14.885 ( 5.256 -0.000 -0.000) 5.256 15.069 ( 1.653 -0.000 -0.000) 1.653 15.223 ( -5.608 0.000 0.000) 5.608 15.587 ( 1.696 -0.000 -0.000) 1.696 15.715 ( -7.171 0.000 0.000) 7.171 16.306 ( 1.658 -0.000 -0.000) 1.658 16.396 ( -4.428 0.000 0.000) 4.428 17.526 ( 5.011 -0.000 -0.000) 5.011 17.642 ( -1.165 0.000 0.000) 1.165 17.793 ( -2.082 0.000 0.000) 2.082 ======================= Grid point 16 (11/44) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.588 ( -0.000 10.142 20.140) 22.550 1.661 ( -0.000 15.337 17.745) 23.455 2.525 ( -0.000 2.196 -3.198) 3.879 2.571 ( -0.000 1.414 8.562) 8.678 2.618 ( 0.000 3.947 -15.801) 16.287 2.853 ( -0.000 4.782 -1.898) 5.145 2.919 ( -0.000 8.608 8.727) 12.258 3.050 ( -0.000 1.880 0.428) 1.928 3.100 ( -0.000 13.199 7.222) 15.045 3.172 ( 0.000 -2.096 3.887) 4.416 3.347 ( 0.000 0.369 -2.798) 2.822 3.439 ( 0.000 0.800 -6.117) 6.169 3.650 ( 0.000 -12.284 -9.892) 15.772 3.735 ( 0.000 -5.132 1.271) 5.287 3.851 ( 0.000 -3.932 1.125) 4.090 4.014 ( 0.000 -1.623 1.255) 2.052 4.072 ( -0.000 0.112 8.553) 8.553 4.172 ( -0.000 9.380 -6.294) 11.296 4.276 ( -0.000 1.655 -3.487) 3.859 4.529 ( 0.000 -3.001 -4.922) 5.765 4.591 ( 0.000 -4.108 8.348) 9.304 4.716 ( -0.000 8.157 1.266) 8.255 4.969 ( 0.000 -2.834 -4.021) 4.919 5.039 ( -0.000 3.278 -0.503) 3.316 5.135 ( 0.000 -4.323 -4.296) 6.094 5.181 ( 0.000 -2.877 -9.458) 9.886 5.232 ( -0.000 3.767 -3.237) 4.967 5.379 ( 0.000 0.430 -2.253) 2.293 5.461 ( 0.000 -3.535 1.900) 4.013 5.539 ( 0.000 -4.865 -4.768) 6.811 5.746 ( -0.000 4.156 -6.672) 7.860 5.757 ( 0.000 2.811 -7.294) 7.817 5.989 ( 0.000 -4.319 5.567) 7.046 6.116 ( -0.000 0.380 12.284) 12.290 6.563 ( -0.000 1.098 7.535) 7.614 7.343 ( 0.000 -7.634 -9.635) 12.293 7.480 ( -0.000 -1.440 8.702) 8.820 7.515 ( -0.000 8.248 4.240) 9.274 7.680 ( 0.000 -10.644 2.292) 10.888 7.879 ( -0.000 0.859 0.046) 0.861 8.273 ( -0.000 1.458 -2.516) 2.908 8.430 ( -0.000 9.074 1.519) 9.200 8.592 ( 0.000 -1.095 -1.262) 1.671 8.628 ( 0.000 3.561 -11.345) 11.890 9.138 ( 0.000 -1.965 -2.753) 3.382 9.227 ( 0.000 -2.308 3.367) 4.082 9.281 ( 0.000 -5.717 -2.235) 6.138 9.749 ( 0.000 -9.195 -0.758) 9.227 10.032 ( 0.000 1.089 -5.705) 5.808 10.242 ( 0.000 -3.602 -4.944) 6.117 10.528 ( -0.000 0.398 6.075) 6.088 10.624 ( -0.000 1.533 5.151) 5.375 10.896 ( -0.000 8.735 4.505) 9.828 11.133 ( -0.000 4.489 -1.531) 4.743 14.431 ( 0.000 -1.804 -11.000) 11.147 14.631 ( 0.000 2.416 -6.412) 6.852 15.040 ( 0.000 -8.642 -8.079) 11.830 15.075 ( 0.000 -10.279 4.751) 11.324 15.431 ( -0.000 5.030 2.405) 5.576 15.605 ( -0.000 6.114 8.668) 10.608 15.713 ( -0.000 7.106 -0.158) 7.108 16.310 ( 0.000 -10.134 1.642) 10.266 16.852 ( -0.000 1.203 11.718) 11.780 17.142 ( 0.000 -3.448 -9.527) 10.132 17.762 ( -0.000 1.581 3.235) 3.601 17.777 ( -0.000 0.963 -1.269) 1.593 ======================= Grid point 17 (12/44) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( 4.698 6.826 15.198) 17.310 2.010 ( 5.168 11.837 12.890) 18.248 2.318 ( -18.362 2.254 -4.244) 18.980 2.379 ( -11.031 1.787 -9.107) 14.416 2.665 ( 3.832 0.632 -1.553) 4.183 2.937 ( 0.654 2.210 -0.845) 2.455 3.002 ( 5.461 5.296 1.641) 7.782 3.061 ( 3.827 3.719 -1.653) 5.587 3.196 ( 6.098 -0.664 -2.209) 6.520 3.290 ( -2.084 -0.496 -5.651) 6.043 3.363 ( 3.266 -3.957 -9.891) 11.143 3.475 ( 3.243 -8.187 -4.555) 9.914 3.568 ( 4.351 12.000 19.750) 23.516 3.722 ( 3.561 -2.647 2.039) 4.883 3.768 ( -12.743 -4.593 3.948) 14.109 3.961 ( -3.401 5.709 2.041) 6.951 4.144 ( -6.368 2.175 -2.503) 7.180 4.206 ( -5.086 4.674 1.816) 7.142 4.237 ( 5.624 -3.511 1.876) 6.890 4.527 ( 5.356 -0.545 -0.152) 5.386 4.602 ( -1.910 -3.672 3.096) 5.168 4.811 ( 5.470 3.492 0.119) 6.491 4.924 ( -1.473 -0.999 -0.233) 1.795 4.984 ( -2.032 0.143 -2.552) 3.265 5.092 ( 2.098 -1.347 -3.050) 3.939 5.123 ( 2.818 2.891 -2.639) 4.823 5.241 ( -2.542 3.448 -0.531) 4.316 5.367 ( 1.390 0.894 -4.808) 5.084 5.410 ( -2.250 -6.061 -4.141) 7.677 5.463 ( 4.802 -3.338 -3.525) 6.828 5.689 ( 0.550 0.074 -3.630) 3.672 5.728 ( 2.917 2.459 -4.711) 6.062 6.011 ( -1.501 -3.942 5.406) 6.857 6.244 ( -4.128 2.265 11.121) 12.077 6.703 ( 7.397 1.205 5.473) 9.280 7.140 ( -0.156 -9.073 -9.994) 13.499 7.457 ( -8.299 -8.047 0.725) 11.582 7.540 ( -4.230 3.481 -1.871) 5.789 7.702 ( 4.457 -0.213 4.830) 6.576 7.937 ( -0.303 1.240 8.027) 8.128 8.298 ( 5.442 0.746 -1.570) 5.713 8.450 ( 0.333 0.083 -7.224) 7.233 8.542 ( -0.542 -0.148 -4.547) 4.582 8.669 ( 4.685 13.993 2.146) 14.911 8.928 ( -14.940 -3.114 -1.829) 15.370 9.209 ( -3.341 -1.719 4.868) 6.149 9.419 ( 14.740 -1.322 -0.877) 14.825 9.669 ( 3.300 -11.395 -3.541) 12.380 9.951 ( -1.908 -0.470 -5.460) 5.803 10.135 ( -2.009 -0.683 -4.213) 4.717 10.573 ( -1.414 -0.295 1.993) 2.461 10.678 ( -1.479 -0.188 3.763) 4.047 11.057 ( 3.161 7.085 4.881) 9.166 11.146 ( -1.595 3.523 1.483) 4.141 14.308 ( 2.332 -1.137 -9.550) 9.896 14.599 ( 2.576 3.121 -5.390) 6.740 14.898 ( 1.352 -8.048 -4.487) 9.313 15.051 ( -0.631 -5.875 3.391) 6.813 15.484 ( -0.260 5.865 -1.564) 6.075 15.690 ( -6.049 4.852 4.293) 8.863 15.840 ( 4.293 5.036 7.615) 10.088 16.192 ( -5.297 -9.322 1.049) 10.773 16.907 ( -0.023 -5.583 -7.798) 9.591 17.100 ( 2.512 2.403 6.654) 7.508 17.756 ( -0.827 0.363 -2.015) 2.208 17.811 ( 0.032 1.376 2.490) 2.845 ======================= Grid point 18 (13/44) ======================= q-point: (-0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.912 ( -19.686 0.756 -2.679) 19.882 1.949 ( -20.181 -0.902 -7.235) 21.458 2.343 ( 11.554 7.142 7.984) 15.756 2.414 ( 3.440 7.217 12.633) 14.950 2.680 ( 2.391 0.423 -3.517) 4.274 2.839 ( -11.779 -3.812 -0.817) 12.407 3.051 ( -0.517 -2.705 -6.188) 6.773 3.156 ( -0.650 -0.865 -5.597) 5.700 3.196 ( 7.304 5.312 1.259) 9.119 3.287 ( 2.829 1.514 -2.170) 3.874 3.342 ( 11.755 -2.189 0.387) 11.964 3.447 ( 1.574 -3.425 -2.131) 4.330 3.562 ( -9.706 -2.383 0.060) 9.994 3.654 ( -0.532 -1.772 0.850) 2.036 3.826 ( -6.033 4.373 -0.382) 7.461 3.934 ( -8.345 -3.679 -0.461) 9.132 4.201 ( -2.370 10.272 5.727) 11.997 4.252 ( 6.358 5.643 7.016) 11.022 4.293 ( 3.585 -4.225 4.270) 6.995 4.515 ( -1.646 -3.985 -0.139) 4.314 4.700 ( 11.644 2.343 -0.238) 11.880 4.870 ( -3.850 1.142 4.397) 5.954 4.953 ( 7.339 0.616 -0.092) 7.366 5.025 ( 5.096 -0.058 1.151) 5.224 5.084 ( -2.529 0.139 -2.447) 3.522 5.111 ( 1.250 -4.030 -3.724) 5.627 5.180 ( -3.835 1.994 -1.517) 4.581 5.310 ( 0.081 0.149 -1.918) 1.926 5.338 ( 1.695 1.050 -2.301) 3.045 5.467 ( 6.021 -1.671 -7.085) 9.447 5.648 ( -0.869 -0.704 -1.945) 2.243 5.813 ( 7.832 1.380 1.809) 8.155 6.006 ( -2.505 -2.654 2.970) 4.705 6.297 ( -6.682 2.330 6.823) 9.830 6.912 ( 11.078 1.676 2.774) 11.543 6.974 ( 0.655 -6.417 -5.406) 8.416 7.211 ( -13.931 -5.643 -1.336) 15.090 7.495 ( -2.978 3.333 -3.176) 5.483 7.802 ( 3.003 -2.188 4.427) 5.780 8.043 ( -0.160 1.850 5.768) 6.060 8.366 ( 4.207 -0.580 -5.229) 6.737 8.376 ( 2.691 -0.130 -3.692) 4.570 8.506 ( 2.979 0.562 -1.300) 3.299 8.687 ( -12.210 -1.506 -0.801) 12.328 8.918 ( 6.662 11.706 4.673) 14.257 9.219 ( -3.289 0.392 6.335) 7.149 9.518 ( 1.824 -8.203 -7.832) 11.488 9.631 ( 12.846 -2.725 -0.776) 13.154 9.849 ( -3.221 -1.326 -3.486) 4.927 10.105 ( 1.181 0.813 -0.237) 1.453 10.530 ( -4.661 -0.882 -0.520) 4.773 10.681 ( -1.527 -0.381 1.380) 2.094 11.075 ( -5.566 1.212 0.228) 5.701 11.292 ( 5.965 4.406 5.563) 9.271 14.255 ( 4.537 -0.105 -6.150) 7.644 14.625 ( 5.031 2.515 -3.377) 6.561 14.844 ( 3.394 -5.500 -0.763) 6.507 15.044 ( -0.240 -2.056 1.883) 2.798 15.474 ( -2.937 3.319 -2.497) 5.087 15.660 ( -6.921 2.873 1.535) 7.650 16.009 ( -1.932 -3.307 6.373) 7.436 16.098 ( 0.604 1.560 3.324) 3.721 16.716 ( -3.629 -4.728 -9.259) 11.011 17.256 ( 4.696 1.427 5.218) 7.164 17.717 ( -1.361 -0.017 -1.711) 2.186 17.841 ( -0.445 0.717 1.249) 1.508 ======================= Grid point 19 (14/44) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.550 ( -25.718 0.000 0.000) 25.718 1.583 ( -23.305 0.000 0.000) 23.305 2.500 ( -29.299 0.000 0.000) 29.299 2.616 ( 5.648 -0.000 -0.000) 5.648 2.630 ( 11.653 -0.000 -0.000) 11.653 2.690 ( 7.242 -0.000 -0.000) 7.242 2.961 ( -2.830 0.000 0.000) 2.830 3.128 ( -1.184 0.000 0.000) 1.184 3.185 ( -8.348 0.000 0.000) 8.348 3.295 ( 1.909 -0.000 -0.000) 1.909 3.449 ( -4.165 0.000 0.000) 4.165 3.536 ( 8.882 -0.000 -0.000) 8.882 3.549 ( 13.528 -0.000 -0.000) 13.528 3.637 ( -3.175 0.000 0.000) 3.175 3.738 ( -3.109 0.000 0.000) 3.109 3.800 ( -3.863 0.000 0.000) 3.863 4.241 ( -2.622 0.000 0.000) 2.622 4.296 ( 1.464 -0.000 -0.000) 1.464 4.481 ( -0.090 0.000 0.000) 0.090 4.509 ( 7.546 -0.000 -0.000) 7.546 4.799 ( -3.776 0.000 0.000) 3.776 4.913 ( -7.231 0.000 0.000) 7.231 4.991 ( 12.797 -0.000 -0.000) 12.797 4.995 ( -1.249 0.000 0.000) 1.249 5.122 ( 5.252 -0.000 -0.000) 5.252 5.127 ( 5.274 -0.000 -0.000) 5.274 5.196 ( 6.497 -0.000 -0.000) 6.497 5.315 ( 2.528 -0.000 -0.000) 2.528 5.406 ( 4.087 -0.000 -0.000) 4.087 5.477 ( 6.700 -0.000 -0.000) 6.700 5.600 ( -3.684 0.000 0.000) 3.684 5.962 ( 8.102 -0.000 -0.000) 8.102 5.970 ( -2.948 0.000 0.000) 2.948 6.249 ( -6.899 0.000 0.000) 6.899 6.822 ( -14.321 0.000 0.000) 14.321 7.035 ( -2.657 0.000 0.000) 2.657 7.141 ( 14.300 -0.000 -0.000) 14.300 7.436 ( -3.987 0.000 0.000) 3.987 7.846 ( 0.322 -0.000 -0.000) 0.322 8.079 ( -0.666 0.000 0.000) 0.666 8.348 ( 0.736 -0.000 -0.000) 0.736 8.373 ( 0.077 -0.000 -0.000) 0.077 8.520 ( -5.580 0.000 0.000) 5.580 8.660 ( 12.749 -0.000 -0.000) 12.749 9.081 ( 3.460 -0.000 -0.000) 3.460 9.307 ( 1.558 -0.000 -0.000) 1.558 9.359 ( -1.218 0.000 0.000) 1.218 9.762 ( -4.388 0.000 0.000) 4.388 9.797 ( 10.785 -0.000 -0.000) 10.785 10.145 ( 2.623 -0.000 -0.000) 2.623 10.436 ( -6.193 0.000 0.000) 6.193 10.669 ( -1.034 0.000 0.000) 1.034 10.982 ( -7.834 0.000 0.000) 7.834 11.438 ( 5.758 -0.000 -0.000) 5.758 14.293 ( 6.249 -0.000 -0.000) 6.249 14.698 ( 6.478 -0.000 -0.000) 6.478 14.870 ( 3.035 -0.000 -0.000) 3.035 15.049 ( 0.170 -0.000 -0.000) 0.170 15.403 ( -6.024 0.000 0.000) 6.024 15.599 ( -3.714 0.000 0.000) 3.714 15.930 ( -6.951 0.000 0.000) 6.951 16.222 ( 4.291 -0.000 -0.000) 4.291 16.551 ( -5.694 0.000 0.000) 5.694 17.368 ( 5.440 -0.000 -0.000) 5.440 17.684 ( -1.559 0.000 0.000) 1.559 17.840 ( -1.083 0.000 0.000) 1.083 ======================= Grid point 24 (15/44) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.087 ( -0.000 3.461 9.411) 10.027 2.214 ( -0.000 8.851 9.593) 13.052 2.343 ( 0.000 1.050 -7.774) 7.845 2.544 ( 0.000 -2.658 -1.484) 3.044 2.609 ( -0.000 6.683 2.479) 7.128 2.868 ( -0.000 4.199 -2.839) 5.069 2.982 ( 0.000 -0.887 0.218) 0.913 3.066 ( 0.000 -1.863 -3.615) 4.067 3.102 ( -0.000 3.420 -6.295) 7.164 3.197 ( 0.000 -3.238 -2.827) 4.298 3.263 ( 0.000 0.109 -2.115) 2.118 3.334 ( 0.000 -6.495 -2.627) 7.006 3.662 ( 0.000 -3.109 -0.446) 3.141 3.789 ( -0.000 2.150 2.047) 2.969 3.973 ( -0.000 6.397 16.542) 17.736 4.108 ( -0.000 0.600 1.923) 2.015 4.152 ( 0.000 -2.636 -0.382) 2.663 4.188 ( -0.000 3.722 -2.037) 4.243 4.306 ( -0.000 5.668 5.025) 7.574 4.516 ( -0.000 0.574 3.749) 3.793 4.562 ( 0.000 -5.393 -5.046) 7.386 4.785 ( -0.000 1.824 -0.178) 1.833 4.917 ( -0.000 -0.253 1.166) 1.193 4.988 ( 0.000 -1.881 -3.495) 3.969 5.030 ( -0.000 -0.537 1.922) 1.995 5.133 ( -0.000 5.477 0.960) 5.560 5.270 ( 0.000 -6.897 -9.660) 11.870 5.290 ( -0.000 1.360 -2.442) 2.795 5.324 ( -0.000 2.902 -0.924) 3.045 5.390 ( 0.000 -3.895 -0.129) 3.897 5.639 ( 0.000 0.188 -2.377) 2.385 5.680 ( -0.000 1.041 -2.138) 2.378 6.049 ( 0.000 -2.187 3.149) 3.834 6.432 ( -0.000 2.799 9.154) 9.573 6.692 ( -0.000 0.379 2.172) 2.205 6.960 ( 0.000 -6.838 -7.780) 10.358 7.458 ( 0.000 -6.561 -0.352) 6.570 7.542 ( -0.000 2.077 -4.037) 4.540 7.730 ( -0.000 0.008 3.654) 3.654 8.048 ( -0.000 1.260 6.886) 7.000 8.251 ( 0.000 0.178 -0.638) 0.662 8.364 ( 0.000 -0.203 -5.387) 5.391 8.502 ( 0.000 0.243 -2.629) 2.641 8.789 ( -0.000 11.599 4.158) 12.322 9.106 ( -0.000 0.455 -0.026) 0.456 9.141 ( 0.000 -1.669 -1.945) 2.562 9.326 ( -0.000 -0.665 4.021) 4.076 9.501 ( 0.000 -11.138 -4.201) 11.904 9.903 ( 0.000 -0.440 -3.739) 3.765 10.088 ( 0.000 0.260 -3.554) 3.563 10.605 ( -0.000 -0.264 1.159) 1.188 10.727 ( -0.000 -0.630 2.103) 2.196 11.136 ( -0.000 4.762 3.296) 5.791 11.193 ( -0.000 1.689 1.161) 2.049 14.190 ( 0.000 -0.876 -5.325) 5.396 14.549 ( -0.000 2.758 -3.518) 4.471 14.782 ( 0.000 -5.359 -2.510) 5.918 15.048 ( 0.000 -3.050 1.763) 3.523 15.511 ( -0.000 4.210 -1.748) 4.558 15.855 ( -0.000 3.278 3.621) 4.885 15.910 ( -0.000 4.165 7.066) 8.202 16.147 ( 0.000 -7.629 -1.293) 7.738 16.770 ( 0.000 -4.554 -7.097) 8.433 17.183 ( -0.000 2.041 5.725) 6.078 17.738 ( 0.000 -0.076 -1.861) 1.862 17.846 ( -0.000 0.862 1.418) 1.660 ======================= Grid point 25 (16/44) ======================= q-point: (-0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.123 ( -10.315 0.000 0.000) 10.315 2.178 ( -12.528 0.000 0.000) 12.528 2.318 ( 0.857 -0.000 -0.000) 0.857 2.538 ( 3.098 -0.000 -0.000) 3.098 2.588 ( -2.834 0.000 0.000) 2.834 2.979 ( -4.603 0.000 0.000) 4.603 2.999 ( -2.082 0.000 0.000) 2.082 3.019 ( 10.289 -0.000 -0.000) 10.289 3.093 ( 10.367 -0.000 -0.000) 10.367 3.206 ( 1.363 -0.000 -0.000) 1.363 3.229 ( 3.156 -0.000 -0.000) 3.156 3.367 ( 5.662 -0.000 -0.000) 5.662 3.646 ( 0.110 -0.000 -0.000) 0.110 3.733 ( -9.969 0.000 0.000) 9.969 4.006 ( -8.870 0.000 0.000) 8.870 4.026 ( -9.621 0.000 0.000) 9.621 4.229 ( 3.038 -0.000 -0.000) 3.038 4.232 ( 6.824 -0.000 -0.000) 6.824 4.362 ( -3.269 0.000 0.000) 3.269 4.474 ( -0.205 0.000 0.000) 0.205 4.589 ( 6.015 -0.000 -0.000) 6.015 4.838 ( 5.805 -0.000 -0.000) 5.805 4.968 ( 4.357 -0.000 -0.000) 4.357 4.978 ( 3.995 -0.000 -0.000) 3.995 5.054 ( -3.781 0.000 0.000) 3.781 5.057 ( -5.569 0.000 0.000) 5.569 5.255 ( -0.740 0.000 0.000) 0.740 5.263 ( 6.735 -0.000 -0.000) 6.735 5.329 ( -0.189 0.000 0.000) 0.189 5.356 ( -2.400 0.000 0.000) 2.400 5.636 ( 0.873 -0.000 -0.000) 0.873 5.715 ( 6.083 -0.000 -0.000) 6.083 6.047 ( -1.710 0.000 0.000) 1.710 6.455 ( -6.337 0.000 0.000) 6.337 6.782 ( 9.014 -0.000 -0.000) 9.014 6.885 ( 1.500 -0.000 -0.000) 1.500 7.356 ( -9.373 0.000 0.000) 9.373 7.516 ( -1.245 0.000 0.000) 1.245 7.774 ( 2.944 -0.000 -0.000) 2.944 8.096 ( -0.406 0.000 0.000) 0.406 8.271 ( 3.333 -0.000 -0.000) 3.333 8.333 ( 0.614 -0.000 -0.000) 0.614 8.484 ( -0.258 0.000 0.000) 0.258 8.869 ( -11.816 0.000 0.000) 11.816 8.929 ( 1.383 -0.000 -0.000) 1.383 9.288 ( 3.564 -0.000 -0.000) 3.564 9.402 ( -1.105 0.000 0.000) 1.105 9.417 ( 12.272 -0.000 -0.000) 12.272 9.862 ( -2.051 0.000 0.000) 2.051 10.078 ( 1.429 -0.000 -0.000) 1.429 10.588 ( -3.181 0.000 0.000) 3.181 10.716 ( -2.209 0.000 0.000) 2.209 11.150 ( -3.354 0.000 0.000) 3.354 11.255 ( 5.476 -0.000 -0.000) 5.476 14.169 ( 2.171 -0.000 -0.000) 2.171 14.559 ( 2.698 -0.000 -0.000) 2.698 14.764 ( 2.774 -0.000 -0.000) 2.774 15.047 ( 0.046 -0.000 -0.000) 0.046 15.507 ( -1.453 0.000 0.000) 1.453 15.804 ( -8.680 0.000 0.000) 8.680 16.058 ( 6.884 -0.000 -0.000) 6.884 16.078 ( -2.847 0.000 0.000) 2.847 16.681 ( -2.636 0.000 0.000) 2.636 17.247 ( 2.425 -0.000 -0.000) 2.425 17.719 ( -0.720 0.000 0.000) 0.720 17.857 ( -0.192 0.000 0.000) 0.192 ======================= Grid point 57 (17/44) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( -0.000 -0.000 28.547) 28.547 1.051 ( -0.000 -0.000 28.547) 28.547 1.924 ( -0.000 -0.000 48.269) 48.269 2.669 ( 0.000 0.000 -3.440) 3.440 2.669 ( -0.000 0.000 -3.440) 3.440 2.744 ( 0.000 0.000 -15.669) 15.669 2.781 ( 0.000 0.000 -5.865) 5.865 3.015 ( 0.000 0.000 -2.761) 2.761 3.015 ( 0.000 0.000 -2.761) 2.761 3.202 ( -0.000 -0.000 3.921) 3.921 3.416 ( 0.000 0.000 -1.116) 1.116 3.416 ( 0.000 -0.000 -1.116) 1.116 3.855 ( -0.000 -0.000 8.790) 8.790 3.862 ( 0.000 0.000 -1.603) 1.603 3.862 ( 0.000 0.000 -1.603) 1.603 4.023 ( 0.000 0.000 -16.241) 16.241 4.117 ( 0.000 0.000 -1.622) 1.622 4.117 ( 0.000 0.000 -1.622) 1.622 4.349 ( 0.000 0.000 0.456) 0.456 4.349 ( -0.000 -0.000 0.456) 0.456 4.641 ( 0.000 0.000 -5.541) 5.541 4.664 ( -0.000 -0.000 7.451) 7.451 5.027 ( 0.000 0.000 -2.400) 2.400 5.027 ( 0.000 0.000 -2.400) 2.400 5.273 ( 0.000 0.000 -5.824) 5.824 5.273 ( 0.000 0.000 -5.824) 5.824 5.369 ( -0.000 -0.000 5.230) 5.230 5.413 ( 0.000 0.000 -6.255) 6.255 5.413 ( 0.000 0.000 -6.255) 6.255 5.631 ( 0.000 0.000 -6.936) 6.936 5.708 ( 0.000 0.000 -3.525) 3.525 5.708 ( 0.000 0.000 -3.525) 3.525 6.004 ( -0.000 -0.000 5.835) 5.835 6.004 ( -0.000 -0.000 5.835) 5.835 6.478 ( -0.000 -0.000 15.472) 15.472 7.260 ( -0.000 -0.000 8.855) 8.855 7.260 ( -0.000 -0.000 8.855) 8.855 7.729 ( 0.000 0.000 -3.242) 3.242 7.729 ( 0.000 -0.000 -3.242) 3.242 7.912 ( -0.000 -0.000 4.606) 4.606 8.273 ( 0.000 0.000 -5.201) 5.201 8.273 ( 0.000 0.000 -5.201) 5.201 8.605 ( -0.000 -0.000 5.443) 5.443 8.733 ( 0.000 0.000 -10.456) 10.456 9.278 ( 0.000 0.000 -3.956) 3.956 9.340 ( 0.000 0.000 -4.214) 4.214 9.340 ( 0.000 0.000 -4.214) 4.214 9.987 ( 0.000 0.000 -3.211) 3.211 9.987 ( 0.000 0.000 -3.211) 3.211 10.428 ( -0.000 -0.000 9.861) 9.861 10.428 ( -0.000 -0.000 9.861) 9.861 10.469 ( 0.000 0.000 -8.887) 8.887 10.701 ( -0.000 -0.000 2.040) 2.040 10.988 ( -0.000 -0.000 3.791) 3.791 14.630 ( 0.000 0.000 -9.209) 9.209 14.630 ( 0.000 0.000 -9.209) 9.209 15.334 ( 0.000 0.000 -9.360) 9.360 15.334 ( 0.000 0.000 -9.360) 9.360 15.384 ( -0.000 -0.000 10.245) 10.245 15.384 ( -0.000 -0.000 10.245) 10.245 15.479 ( 0.000 0.000 -4.799) 4.799 16.577 ( -0.000 -0.000 8.681) 8.681 16.577 ( -0.000 -0.000 8.681) 8.681 17.316 ( 0.000 0.000 -7.714) 7.714 17.693 ( -0.000 -0.000 3.203) 3.203 17.759 ( -0.000 -0.000 0.563) 0.563 ======================= Grid point 58 (18/44) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 5.923 3.420 26.865) 27.722 1.475 ( 8.289 4.786 24.049) 25.883 2.439 ( -10.624 -6.134 -5.035) 13.260 2.538 ( 5.467 3.156 32.847) 33.448 2.540 ( -2.513 -1.451 -14.592) 14.877 2.783 ( 4.338 2.504 0.322) 5.019 2.801 ( 8.212 4.741 -1.778) 9.647 2.911 ( 0.425 0.246 -5.753) 5.774 3.080 ( 5.588 3.226 3.877) 7.527 3.233 ( -1.753 -1.012 4.411) 4.854 3.345 ( 0.054 0.031 -4.042) 4.043 3.471 ( 6.085 3.513 -5.101) 8.683 3.705 ( -2.697 -1.557 -14.691) 15.018 3.859 ( 0.125 0.072 2.795) 2.798 3.895 ( -0.968 -0.559 -1.671) 2.011 3.988 ( -5.536 -3.196 1.806) 6.642 4.029 ( -2.682 -1.549 1.830) 3.598 4.080 ( -1.946 -1.123 -2.928) 3.690 4.316 ( 1.301 0.751 1.061) 1.839 4.549 ( 11.358 6.558 3.258) 13.514 4.571 ( 0.129 0.075 -5.029) 5.032 4.667 ( -6.946 -4.010 9.487) 12.423 4.947 ( -2.436 -1.406 -2.181) 3.559 5.033 ( -1.353 -0.781 -6.247) 6.439 5.165 ( -3.988 -2.303 -4.187) 6.224 5.219 ( 3.672 2.120 -6.213) 7.522 5.286 ( 0.303 0.175 -10.179) 10.185 5.358 ( 0.901 0.520 -5.575) 5.671 5.489 ( 5.256 3.035 4.458) 7.530 5.589 ( 2.458 1.419 -6.781) 7.351 5.619 ( -2.716 -1.568 -4.512) 5.495 5.733 ( 4.646 2.683 -4.580) 7.054 6.059 ( -2.906 -1.678 8.704) 9.329 6.071 ( -0.598 -0.345 5.304) 5.349 6.643 ( -1.200 -0.693 14.680) 14.745 7.319 ( -0.504 -0.291 4.537) 4.574 7.445 ( 6.714 3.876 0.678) 7.782 7.597 ( -4.366 -2.521 1.620) 5.295 7.770 ( -3.745 -2.162 2.567) 5.029 7.886 ( -4.476 -2.584 1.386) 5.351 8.270 ( 4.896 2.826 -2.510) 6.185 8.274 ( 4.384 2.531 -0.296) 5.070 8.602 ( 0.458 0.265 -11.518) 11.531 8.614 ( -0.971 -0.561 -1.867) 2.178 9.113 ( -10.463 -6.041 -5.504) 13.276 9.233 ( -3.142 -1.814 1.661) 3.991 9.425 ( 8.422 4.862 -4.445) 10.692 9.912 ( -0.755 -0.436 -2.462) 2.612 9.990 ( 1.320 0.762 -2.975) 3.342 10.289 ( -5.808 -3.353 -6.156) 9.103 10.536 ( 0.724 0.418 4.428) 4.506 10.579 ( 1.842 1.063 7.989) 8.267 10.773 ( 4.196 2.422 4.295) 6.475 11.050 ( 0.982 0.567 1.897) 2.210 14.476 ( -0.813 -0.469 -10.950) 10.990 14.574 ( 3.466 2.001 -8.460) 9.359 15.168 ( -2.952 -1.704 -7.485) 8.225 15.204 ( -2.548 -1.471 -7.514) 8.070 15.409 ( 0.271 0.156 -0.408) 0.514 15.511 ( -1.708 -0.986 10.872) 11.049 15.593 ( 4.898 2.828 8.214) 9.973 16.466 ( -11.966 -6.909 6.376) 15.218 16.835 ( 7.798 4.502 8.525) 12.400 17.187 ( -2.016 -1.164 -10.660) 10.911 17.740 ( 0.607 0.351 3.311) 3.385 17.763 ( -0.267 -0.154 0.047) 0.311 ======================= Grid point 59 (19/44) ======================= q-point: ( 0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.887 ( 6.535 3.773 21.457) 22.745 1.917 ( 11.046 6.377 17.568) 21.710 2.104 ( -15.111 -8.724 -6.572) 18.645 2.270 ( -8.851 -5.110 -9.808) 14.165 2.715 ( -2.816 -1.626 -1.775) 3.704 2.883 ( 6.706 3.872 8.793) 11.716 2.928 ( 3.658 2.112 0.980) 4.336 3.062 ( 12.189 7.037 -1.738) 14.182 3.242 ( -0.609 -0.352 0.380) 0.799 3.274 ( -2.493 -1.440 -7.746) 8.264 3.469 ( 13.838 7.989 20.980) 26.372 3.506 ( -0.311 -0.180 -11.936) 11.942 3.513 ( 5.539 3.198 -5.005) 8.121 3.713 ( -13.907 -8.029 3.201) 16.375 3.890 ( -3.423 -1.976 -8.614) 9.477 3.924 ( 0.301 0.174 4.788) 4.800 3.985 ( -3.511 -2.027 0.365) 4.071 4.007 ( -1.719 -0.992 0.070) 1.986 4.368 ( 0.019 0.011 3.943) 3.943 4.589 ( 6.284 3.628 -1.031) 7.329 4.635 ( -6.620 -3.822 7.246) 10.533 4.815 ( 10.210 5.895 2.508) 12.054 4.915 ( 1.194 0.690 -0.120) 1.384 4.917 ( -1.618 -0.934 -2.836) 3.396 5.051 ( -2.795 -1.614 -3.398) 4.686 5.194 ( -0.413 -0.239 -3.848) 3.877 5.209 ( 4.760 2.748 -9.770) 11.210 5.319 ( 0.580 0.335 -3.673) 3.734 5.476 ( -3.871 -2.235 -6.588) 7.961 5.547 ( 1.866 1.078 -6.588) 6.932 5.670 ( 6.701 3.869 4.422) 8.912 5.731 ( 1.848 1.067 -6.364) 6.712 6.099 ( -1.952 -1.127 2.893) 3.668 6.111 ( -3.395 -1.960 9.757) 10.515 6.813 ( 2.681 1.548 11.218) 11.638 7.339 ( -4.031 -2.327 -9.419) 10.506 7.350 ( 1.444 0.834 -1.120) 2.009 7.558 ( -18.667 -10.778 2.954) 21.757 7.762 ( 6.393 3.691 8.981) 11.625 7.890 ( -0.361 -0.208 4.255) 4.276 8.391 ( 7.554 4.361 0.129) 8.723 8.416 ( 7.565 4.368 2.638) 9.125 8.486 ( 2.843 1.641 -10.261) 10.773 8.548 ( -0.722 -0.417 -4.507) 4.583 8.837 ( -10.786 -6.227 -5.513) 13.620 9.202 ( -4.338 -2.505 5.204) 7.223 9.535 ( 8.819 5.092 -5.905) 11.772 9.897 ( 1.244 0.718 -0.793) 1.641 9.938 ( -2.590 -1.495 -6.217) 6.899 10.129 ( -2.896 -1.672 -3.276) 4.682 10.563 ( -1.719 -0.993 1.330) 2.390 10.661 ( -0.328 -0.190 3.667) 3.686 10.977 ( 8.098 4.676 8.177) 12.422 11.058 ( -2.186 -1.262 1.504) 2.939 14.350 ( 1.499 0.866 -10.154) 10.301 14.564 ( 5.386 3.110 -6.971) 9.342 15.064 ( -1.134 -0.655 -3.053) 3.322 15.078 ( -1.920 -1.108 -5.932) 6.333 15.406 ( 0.952 0.550 -2.507) 2.737 15.574 ( -3.584 -2.069 7.683) 8.726 15.808 ( 4.471 2.581 12.029) 13.090 16.300 ( -12.043 -6.953 4.715) 14.684 16.988 ( -3.697 -2.134 -12.533) 13.240 17.070 ( 7.110 4.105 6.467) 10.451 17.745 ( -1.149 -0.664 -0.707) 1.504 17.790 ( 0.606 0.350 2.769) 2.856 ======================= Grid point 60 (20/44) ======================= q-point: (-0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( -18.373 -10.608 -4.127) 21.613 1.811 ( -16.895 -9.754 -6.263) 20.489 2.317 ( 12.219 7.055 11.083) 17.942 2.368 ( 7.288 4.208 16.932) 18.908 2.690 ( -3.004 -1.734 2.051) 4.029 2.953 ( -14.851 -8.574 -8.351) 19.074 2.954 ( -2.555 -1.475 5.046) 5.845 3.103 ( 3.524 2.035 1.328) 4.280 3.208 ( 2.415 1.394 -3.661) 4.602 3.256 ( 7.574 4.373 -1.579) 8.887 3.445 ( -0.019 -0.011 -4.786) 4.786 3.528 ( -5.024 -2.901 0.957) 5.880 3.549 ( 5.431 3.135 -4.922) 7.972 3.680 ( -4.445 -2.567 -8.492) 9.923 3.805 ( -4.335 -2.503 3.800) 6.285 3.917 ( 2.890 1.669 3.335) 4.718 3.946 ( 1.448 0.836 -1.102) 2.003 4.204 ( 10.111 5.837 14.408) 18.544 4.398 ( -2.624 -1.515 3.742) 4.815 4.588 ( -5.310 -3.065 4.708) 7.730 4.760 ( 11.792 6.808 -0.508) 13.625 4.859 ( -0.788 -0.455 1.587) 1.830 4.910 ( -1.638 -0.946 -4.542) 4.920 5.038 ( 2.504 1.446 2.496) 3.819 5.056 ( 8.970 5.179 0.557) 10.373 5.116 ( -5.303 -3.061 0.520) 6.145 5.227 ( 8.530 4.925 -7.267) 12.241 5.295 ( 0.425 0.245 -0.894) 1.019 5.347 ( 0.084 0.049 -5.851) 5.852 5.510 ( 2.057 1.187 -5.290) 5.798 5.658 ( -0.614 -0.355 -6.821) 6.858 5.852 ( 6.312 3.644 4.402) 8.514 6.061 ( -2.921 -1.687 -1.335) 3.628 6.154 ( -3.798 -2.193 7.662) 8.828 7.007 ( 5.686 3.283 5.142) 8.340 7.183 ( -1.229 -0.709 -4.312) 4.540 7.190 ( -21.027 -12.140 1.369) 24.318 7.350 ( 0.828 0.478 -3.383) 3.515 7.939 ( 3.557 2.054 2.324) 4.720 7.952 ( -1.142 -0.659 8.094) 8.201 8.378 ( 0.424 0.245 -5.123) 5.146 8.439 ( -0.574 -0.331 -5.386) 5.426 8.590 ( -8.167 -4.715 -3.724) 10.139 8.645 ( 13.398 7.736 0.579) 15.482 8.664 ( 8.997 5.194 5.848) 11.922 9.193 ( -3.375 -1.948 5.484) 6.728 9.593 ( 6.098 3.520 -8.698) 11.191 9.748 ( -5.329 -3.076 -9.625) 11.424 9.942 ( 2.707 1.563 1.696) 3.556 10.105 ( -0.283 -0.163 2.117) 2.142 10.506 ( -3.588 -2.072 -2.010) 4.605 10.676 ( -1.068 -0.617 1.512) 1.951 11.008 ( -4.978 -2.874 1.771) 6.015 11.239 ( 8.141 4.700 7.862) 12.255 14.298 ( 3.944 2.277 -6.706) 8.106 14.612 ( 7.094 4.096 -5.032) 9.613 14.985 ( -0.485 -0.280 -5.772) 5.799 15.046 ( 0.196 0.113 1.140) 1.162 15.378 ( -0.958 -0.553 -1.947) 2.240 15.566 ( -3.973 -2.294 3.403) 5.712 16.046 ( 3.907 2.256 13.213) 13.962 16.125 ( -11.074 -6.394 2.996) 13.134 16.750 ( -4.634 -2.676 -13.182) 14.227 17.261 ( 6.456 3.727 3.330) 8.165 17.708 ( -1.626 -0.939 -0.636) 1.982 17.824 ( -0.071 -0.041 1.752) 1.754 ======================= Grid point 61 (21/44) ======================= q-point: (-0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( -20.841 -12.033 0.672) 24.074 1.400 ( -21.819 -12.597 2.214) 25.291 2.268 ( -32.013 -18.483 -1.926) 37.016 2.639 ( 11.386 6.573 3.143) 13.517 2.651 ( 4.895 2.826 7.129) 9.098 2.909 ( -5.661 -3.268 1.973) 6.828 2.918 ( 3.766 2.174 10.093) 10.990 3.138 ( 1.458 0.842 1.696) 2.390 3.172 ( -1.619 -0.935 -3.399) 3.879 3.233 ( -8.527 -4.923 -3.591) 10.481 3.419 ( 2.930 1.692 1.994) 3.927 3.451 ( -3.806 -2.198 -7.392) 8.600 3.594 ( 4.991 2.881 -5.953) 8.285 3.684 ( 8.055 4.651 -0.422) 9.311 3.716 ( 0.112 0.065 0.206) 0.244 3.996 ( 1.455 0.840 0.875) 1.895 4.006 ( 4.232 2.443 -0.300) 4.896 4.366 ( -3.768 -2.176 2.381) 4.960 4.524 ( 4.464 2.578 6.765) 8.506 4.567 ( -0.421 -0.243 4.170) 4.198 4.705 ( -7.671 -4.429 -7.428) 11.559 4.836 ( -5.313 -3.068 0.493) 6.155 5.028 ( -4.215 -2.433 3.073) 5.756 5.034 ( 9.951 5.745 -1.755) 11.623 5.144 ( 12.265 7.081 -1.296) 14.221 5.193 ( 6.018 3.475 -1.080) 7.033 5.339 ( 5.625 3.247 -5.112) 8.265 5.342 ( 2.103 1.214 3.552) 4.303 5.392 ( 8.810 5.087 3.478) 10.751 5.502 ( 0.039 0.022 -0.996) 0.997 5.575 ( 2.004 1.157 -5.465) 5.934 5.958 ( -2.327 -1.344 -3.742) 4.607 6.013 ( 5.110 2.950 0.313) 5.909 6.132 ( -4.835 -2.792 2.155) 5.985 6.799 ( -20.020 -11.559 -0.074) 23.118 7.058 ( -0.403 -0.233 1.159) 1.249 7.302 ( 10.712 6.184 2.551) 12.629 7.309 ( -2.780 -1.605 -0.359) 3.231 7.929 ( -1.691 -0.977 -5.875) 6.191 8.029 ( 0.343 0.198 4.718) 4.735 8.352 ( 0.376 0.217 -0.340) 0.551 8.379 ( -1.218 -0.703 -0.665) 1.556 8.460 ( -2.480 -1.432 -1.080) 3.060 8.908 ( 8.651 4.994 4.302) 10.876 8.925 ( 13.548 7.822 1.653) 15.732 9.204 ( -0.869 -0.502 3.180) 3.334 9.541 ( -3.847 -2.221 -9.072) 10.101 9.572 ( 2.525 1.458 -6.526) 7.148 10.028 ( 3.046 1.758 2.745) 4.461 10.141 ( -0.766 -0.442 4.976) 5.054 10.391 ( -4.500 -2.598 -3.466) 6.246 10.665 ( -0.890 -0.514 -0.024) 1.028 10.915 ( -6.743 -3.893 1.604) 7.950 11.445 ( 5.971 3.447 2.070) 7.198 14.350 ( 5.742 3.315 0.854) 6.685 14.704 ( 7.311 4.221 -3.150) 9.011 14.914 ( 0.628 0.363 -6.316) 6.357 15.082 ( -0.236 -0.136 4.086) 4.096 15.329 ( -3.212 -1.855 0.983) 3.837 15.523 ( -1.383 -0.798 -1.304) 2.062 15.953 ( -9.659 -5.577 1.744) 11.289 16.262 ( 2.127 1.228 12.051) 12.298 16.503 ( -4.539 -2.621 -11.948) 13.047 17.396 ( 5.911 3.413 -0.730) 6.864 17.674 ( -1.604 -0.926 0.367) 1.888 17.828 ( -1.037 -0.599 0.675) 1.375 ======================= Grid point 62 (22/44) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.967 ( -20.599 -11.893 10.220) 25.888 1.073 ( -22.466 -12.971 14.589) 29.763 1.659 ( -35.121 -20.277 15.110) 43.278 2.725 ( 0.546 0.315 -6.598) 6.628 2.768 ( 2.494 1.440 1.259) 3.143 2.919 ( 2.988 1.725 2.708) 4.386 3.002 ( -6.559 -3.787 -2.822) 8.082 3.096 ( 0.719 0.415 5.388) 5.451 3.150 ( 0.616 0.356 -5.602) 5.647 3.186 ( -0.002 -0.001 1.725) 1.725 3.299 ( -1.293 -0.746 -5.781) 5.970 3.422 ( -3.808 -2.198 5.250) 6.848 3.582 ( 0.561 0.324 2.013) 2.115 3.846 ( 7.588 4.381 1.144) 8.837 3.874 ( 10.759 6.212 -0.653) 12.441 3.996 ( 0.255 0.147 -3.066) 3.080 4.059 ( 2.240 1.293 -1.320) 2.904 4.333 ( -2.746 -1.585 2.843) 4.258 4.470 ( -6.436 -3.716 -5.879) 9.476 4.493 ( -4.207 -2.429 -2.884) 5.649 4.654 ( -6.404 -3.697 -2.685) 7.867 4.685 ( -0.573 -0.331 1.180) 1.353 5.038 ( 0.735 0.424 1.669) 1.872 5.144 ( 7.645 4.414 -4.354) 9.843 5.280 ( 2.383 1.376 1.980) 3.389 5.324 ( 5.783 3.339 -5.610) 8.722 5.381 ( -0.921 -0.532 -1.087) 1.521 5.464 ( 0.532 0.307 -1.402) 1.531 5.479 ( 13.666 7.890 -4.230) 16.337 5.596 ( 6.004 3.466 4.032) 8.020 5.674 ( 4.962 2.865 5.898) 8.223 5.871 ( 1.040 0.600 -4.500) 4.657 6.029 ( -4.612 -2.663 -3.316) 6.274 6.058 ( 0.658 0.380 -5.872) 5.921 6.439 ( -16.268 -9.393 -0.546) 18.793 7.098 ( -0.621 -0.359 6.600) 6.639 7.243 ( -6.112 -3.529 4.196) 8.210 7.550 ( 12.063 6.965 0.978) 13.964 7.798 ( -1.538 -0.888 -7.596) 7.801 8.035 ( -1.220 -0.704 -4.119) 4.353 8.383 ( -0.887 -0.512 3.442) 3.591 8.388 ( 0.495 0.286 3.737) 3.780 8.421 ( -0.323 -0.186 -1.482) 1.528 9.002 ( -0.054 -0.031 -5.492) 5.492 9.171 ( 10.229 5.906 -0.120) 11.812 9.271 ( 5.933 3.425 0.741) 6.891 9.393 ( -0.960 -0.554 -7.455) 7.537 9.613 ( 3.804 2.196 7.269) 8.493 10.121 ( 2.468 1.425 4.368) 5.215 10.181 ( -1.564 -0.903 3.030) 3.527 10.272 ( -4.331 -2.500 0.528) 5.029 10.641 ( -0.530 -0.306 -1.859) 1.957 10.801 ( -6.531 -3.771 1.373) 7.665 11.450 ( -1.163 -0.671 -12.481) 12.553 14.575 ( 9.060 5.231 12.787) 16.521 14.785 ( 3.937 2.273 -3.101) 5.504 14.866 ( 3.106 1.793 -4.470) 5.731 15.133 ( -0.263 -0.152 5.894) 5.902 15.300 ( -4.025 -2.324 6.674) 8.132 15.481 ( 1.892 1.093 -7.021) 7.354 15.799 ( -8.079 -4.664 0.263) 9.332 16.327 ( -1.223 -0.706 -5.395) 5.577 16.408 ( -0.648 -0.374 9.838) 9.866 17.459 ( 4.412 2.547 -5.931) 7.819 17.658 ( -1.285 -0.742 1.617) 2.195 17.803 ( -1.793 -1.035 -0.121) 2.074 ======================= Grid point 65 (23/44) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.754 ( -0.000 3.305 24.449) 24.671 1.768 ( -0.000 4.386 24.760) 25.145 2.405 ( 0.000 1.326 -10.771) 10.852 2.496 ( 0.000 -3.086 -2.065) 3.713 2.596 ( -0.000 2.606 -5.055) 5.687 2.773 ( -0.000 5.634 1.695) 5.883 2.848 ( 0.000 -0.473 -0.190) 0.509 3.019 ( -0.000 1.040 -1.235) 1.614 3.086 ( -0.000 9.475 20.552) 22.631 3.281 ( 0.000 -0.338 -3.525) 3.541 3.333 ( -0.000 -3.741 11.513) 12.105 3.347 ( 0.000 0.681 -6.979) 7.012 3.526 ( 0.000 3.436 -15.959) 16.325 3.839 ( -0.000 1.975 -2.729) 3.369 3.897 ( -0.000 -0.306 2.016) 2.039 3.985 ( 0.000 -3.184 -3.564) 4.780 4.120 ( -0.000 -1.707 5.370) 5.634 4.188 ( -0.000 0.439 8.630) 8.641 4.255 ( 0.000 -4.623 -0.479) 4.647 4.510 ( 0.000 -0.654 -3.038) 3.108 4.583 ( -0.000 10.871 2.922) 11.257 4.767 ( 0.000 -5.048 4.800) 6.966 4.934 ( 0.000 -0.651 -4.541) 4.588 4.987 ( -0.000 1.352 -2.539) 2.877 5.113 ( 0.000 -3.014 -7.484) 8.068 5.138 ( -0.000 1.895 -3.576) 4.047 5.154 ( 0.000 -3.083 -5.041) 5.909 5.286 ( -0.000 3.707 -6.796) 7.742 5.510 ( -0.000 1.009 3.159) 3.316 5.517 ( 0.000 -0.188 -4.398) 4.402 5.612 ( -0.000 2.307 -5.960) 6.391 5.632 ( 0.000 1.588 -4.993) 5.240 6.106 ( 0.000 -3.357 4.099) 5.298 6.199 ( -0.000 3.333 7.299) 8.024 6.790 ( 0.000 -7.819 13.985) 16.022 7.334 ( 0.000 -3.423 -7.377) 8.133 7.401 ( -0.000 6.467 -1.613) 6.666 7.641 ( 0.000 -5.381 8.522) 10.078 7.864 ( -0.000 5.661 5.988) 8.240 7.915 ( 0.000 -11.892 3.080) 12.284 8.236 ( -0.000 1.622 0.324) 1.654 8.288 ( -0.000 8.584 1.809) 8.772 8.470 ( 0.000 0.257 -9.949) 9.952 8.561 ( 0.000 -0.738 -5.616) 5.664 9.122 ( 0.000 -2.212 -5.663) 6.080 9.269 ( 0.000 0.855 -6.584) 6.639 9.289 ( -0.000 -0.712 3.478) 3.550 9.854 ( 0.000 -5.426 -1.619) 5.662 9.963 ( -0.000 1.703 -2.684) 3.179 10.188 ( 0.000 -1.448 -11.028) 11.122 10.602 ( -0.000 -1.462 4.928) 5.141 10.668 ( -0.000 1.723 5.767) 6.018 10.833 ( -0.000 5.783 5.591) 8.044 11.096 ( -0.000 1.386 3.309) 3.587 14.341 ( 0.000 -2.676 -9.394) 9.768 14.471 ( -0.000 4.902 -8.274) 9.617 15.044 ( 0.000 -4.268 -8.791) 9.773 15.121 ( 0.000 0.916 -7.656) 7.710 15.390 ( -0.000 1.425 -1.475) 2.051 15.697 ( -0.000 1.732 10.110) 10.257 15.699 ( -0.000 0.182 14.334) 14.335 16.539 ( 0.000 -12.915 3.072) 13.275 16.905 ( -0.000 7.212 6.611) 9.784 17.048 ( 0.000 -1.457 -12.451) 12.536 17.767 ( 0.000 -0.589 0.133) 0.604 17.780 ( -0.000 0.863 2.957) 3.081 ======================= Grid point 66 (24/44) ======================= q-point: ( 0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.074 ( 4.174 2.466 18.028) 18.669 2.084 ( 0.037 0.400 16.457) 16.462 2.251 ( -13.990 -2.367 -3.621) 14.643 2.307 ( -7.913 3.023 2.240) 8.762 2.696 ( 2.823 -3.091 0.352) 4.200 2.793 ( 7.785 6.857 -3.797) 11.047 2.942 ( 7.411 6.651 -0.086) 9.958 3.007 ( 0.782 0.943 1.702) 2.097 3.197 ( 0.366 -2.378 -5.157) 5.691 3.240 ( -1.207 -2.169 -0.825) 2.616 3.290 ( 5.550 -1.517 -8.249) 10.057 3.435 ( 2.167 3.895 -5.913) 7.405 3.647 ( 4.978 5.619 15.735) 17.434 3.834 ( -3.311 5.843 0.512) 6.736 3.866 ( 0.728 -8.460 0.703) 8.521 3.944 ( -8.112 -4.662 4.561) 10.409 4.052 ( -5.422 2.892 2.394) 6.595 4.148 ( -7.905 3.760 -0.100) 8.754 4.348 ( 6.272 -3.789 2.435) 7.722 4.543 ( 3.598 0.634 3.068) 4.771 4.701 ( -1.336 -3.578 -1.220) 4.010 4.752 ( 6.412 3.072 0.834) 7.159 4.903 ( 1.317 2.757 -1.759) 3.526 4.948 ( -4.105 1.517 1.086) 4.509 5.047 ( 2.301 0.930 -3.611) 4.382 5.066 ( -1.272 -0.697 -2.827) 3.177 5.159 ( 1.448 4.245 -1.685) 4.791 5.269 ( 2.347 3.104 -4.740) 6.132 5.414 ( -2.586 -4.283 -7.901) 9.352 5.470 ( -1.527 -1.527 -3.600) 4.198 5.620 ( 4.158 0.971 -4.543) 6.235 5.655 ( 5.045 3.742 0.726) 6.323 6.105 ( -0.661 -3.506 0.705) 3.636 6.285 ( -3.566 4.460 5.614) 8.009 6.885 ( 2.471 -7.887 10.632) 13.466 7.187 ( 0.325 -8.421 -7.210) 11.091 7.401 ( -3.061 6.531 -2.457) 7.620 7.695 ( -6.890 -13.258 3.067) 15.253 7.787 ( 0.284 -3.067 4.093) 5.122 7.984 ( -0.251 3.482 6.324) 7.223 8.291 ( 5.638 -0.214 0.549) 5.668 8.369 ( 0.177 -0.029 -5.535) 5.538 8.452 ( 2.051 9.688 1.112) 9.965 8.515 ( 2.446 3.594 0.607) 4.389 8.909 ( -13.035 -0.770 -5.639) 14.224 9.266 ( 0.984 -0.715 -0.286) 1.249 9.355 ( 8.377 2.807 -4.668) 9.992 9.785 ( 2.102 -8.568 -5.023) 10.152 9.929 ( -2.006 -0.121 -1.410) 2.455 10.081 ( 1.303 0.897 -4.496) 4.766 10.608 ( -2.754 -1.466 1.236) 3.356 10.711 ( -1.422 0.137 1.992) 2.451 11.009 ( 5.695 6.572 6.084) 10.613 11.131 ( -2.187 1.416 3.202) 4.129 14.230 ( 0.867 -1.281 -6.186) 6.377 14.453 ( 3.270 5.242 -5.629) 8.358 14.930 ( 2.573 -4.124 -6.985) 8.510 15.042 ( -0.283 2.859 -6.965) 7.535 15.398 ( -0.290 2.745 -0.180) 2.767 15.748 ( -6.927 -1.420 9.164) 11.575 15.930 ( 4.514 0.842 14.092) 14.821 16.398 ( -6.437 -12.338 1.204) 13.968 16.845 ( -1.760 -2.515 -13.422) 13.769 17.084 ( 4.562 7.019 3.253) 8.981 17.752 ( -1.032 -1.254 -0.006) 1.624 17.820 ( 0.178 0.895 2.102) 2.292 ======================= Grid point 67 (25/44) ======================= q-point: (-0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.927 ( -21.006 -2.889 0.641) 21.213 1.986 ( -17.483 -6.678 3.929) 19.123 2.360 ( 7.585 2.616 10.431) 13.160 2.499 ( 4.088 4.662 11.760) 13.295 2.722 ( 3.686 -3.867 5.916) 7.971 2.911 ( -2.469 -5.501 -2.659) 6.590 3.017 ( 0.852 1.942 -3.231) 3.865 3.089 ( 10.134 4.942 0.742) 11.299 3.121 ( -0.767 -1.314 -2.218) 2.689 3.209 ( 1.694 3.144 -1.622) 3.922 3.334 ( 8.340 1.323 -0.845) 8.486 3.465 ( 3.110 1.374 -1.842) 3.867 3.651 ( -9.671 -6.165 -3.821) 12.089 3.687 ( -11.583 0.997 -0.158) 11.627 3.770 ( -2.103 -6.521 -0.051) 6.851 3.946 ( -3.870 1.069 -0.864) 4.106 4.050 ( -4.384 8.832 -0.815) 9.893 4.283 ( 8.640 6.510 11.882) 16.069 4.420 ( 2.071 -4.639 2.982) 5.890 4.599 ( 0.334 -6.162 -1.973) 6.479 4.658 ( 7.587 2.674 1.045) 8.112 4.873 ( 1.780 2.899 -1.562) 3.743 4.933 ( -1.764 1.446 1.792) 2.901 4.969 ( 4.263 3.905 -0.807) 5.837 5.018 ( 0.875 1.683 -4.949) 5.301 5.127 ( 4.299 1.901 4.064) 6.214 5.172 ( -1.593 -1.000 -1.543) 2.433 5.253 ( 1.772 1.830 -1.815) 3.128 5.305 ( -0.238 1.607 -1.084) 1.953 5.415 ( 3.355 -0.807 -4.352) 5.554 5.596 ( -0.122 1.163 -4.059) 4.224 5.802 ( 8.344 2.653 0.914) 8.803 6.037 ( -2.320 -2.244 -4.435) 5.486 6.299 ( -5.684 3.059 1.662) 6.665 6.990 ( 4.656 -3.946 4.709) 7.709 7.076 ( 3.453 -9.408 -0.177) 10.024 7.370 ( -14.240 -8.914 -0.561) 16.809 7.405 ( -6.379 1.912 0.734) 6.700 7.869 ( 4.524 -2.731 -0.469) 5.305 8.054 ( -0.693 2.239 1.908) 3.023 8.334 ( 1.007 -0.015 -0.449) 1.103 8.375 ( 4.002 -1.971 0.435) 4.482 8.503 ( 5.663 0.354 1.798) 5.952 8.665 ( -10.867 0.323 -3.517) 11.427 8.755 ( 5.649 14.522 6.164) 16.757 9.258 ( -1.746 -0.018 0.437) 1.800 9.427 ( 7.194 4.048 -8.066) 11.541 9.629 ( -0.023 -5.544 -10.184) 11.595 9.925 ( 1.386 -3.382 3.981) 5.404 10.115 ( 2.830 0.118 2.538) 3.803 10.533 ( -5.182 -1.059 -1.857) 5.605 10.697 ( -1.246 -0.784 -0.123) 1.477 11.092 ( -4.481 -1.139 2.451) 5.233 11.245 ( 6.803 6.711 2.879) 9.980 14.213 ( 3.360 0.303 -0.465) 3.406 14.512 ( 5.270 5.694 -2.370) 8.112 14.868 ( 3.117 -2.178 -6.540) 7.565 15.007 ( 2.587 3.310 -5.322) 6.780 15.415 ( -2.136 2.511 2.088) 3.902 15.701 ( -9.075 -2.879 5.500) 10.995 16.167 ( 4.540 -0.733 12.224) 13.060 16.208 ( -7.162 -10.601 0.537) 12.804 16.631 ( -3.843 -0.523 -12.011) 12.621 17.222 ( 5.436 5.191 -1.017) 7.585 17.724 ( -1.607 -1.345 0.746) 2.224 17.845 ( -0.193 0.388 0.969) 1.061 ======================= Grid point 68 (26/44) ======================= q-point: (-0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( -23.195 -3.455 5.090) 23.996 1.730 ( -21.733 -7.836 11.385) 25.755 2.563 ( -7.744 -2.848 1.956) 8.480 2.566 ( -1.445 -1.982 -1.042) 2.665 2.686 ( -2.367 -3.509 4.501) 6.178 2.882 ( 8.941 -10.314 5.947) 14.889 2.970 ( -1.724 -2.632 1.684) 3.569 3.126 ( -0.427 1.482 3.943) 4.234 3.233 ( -4.627 -0.295 -1.149) 4.777 3.309 ( -7.568 2.531 -0.761) 8.016 3.345 ( 9.325 4.498 0.388) 10.360 3.436 ( 2.771 2.089 -4.922) 6.022 3.580 ( -7.897 7.490 1.385) 10.972 3.595 ( 7.654 1.955 -1.303) 8.006 3.694 ( -0.494 -3.937 -2.851) 4.886 3.867 ( 0.918 -4.314 -0.176) 4.414 4.101 ( -0.393 9.428 -1.876) 9.621 4.401 ( -1.426 -5.636 2.014) 6.152 4.490 ( 6.807 -0.825 -2.924) 7.454 4.536 ( -0.207 -5.467 -1.643) 5.712 4.740 ( -6.173 2.729 -5.167) 8.500 4.898 ( 4.824 2.818 -1.441) 5.769 4.930 ( 0.407 4.000 1.929) 4.459 4.999 ( 6.870 1.111 -1.973) 7.234 5.102 ( 1.888 1.046 -0.969) 2.366 5.122 ( 4.565 -0.447 1.258) 4.756 5.202 ( 2.694 -0.071 -1.792) 3.237 5.319 ( 4.158 -0.014 1.504) 4.422 5.410 ( 5.411 4.065 6.145) 9.141 5.500 ( 6.416 1.542 5.815) 8.796 5.545 ( -3.652 3.400 -2.051) 5.395 5.901 ( -0.440 0.328 -8.049) 8.068 5.941 ( 4.874 2.364 -2.419) 5.933 6.203 ( -6.538 0.671 -4.739) 8.103 6.939 ( -13.600 -12.122 -0.675) 18.231 7.102 ( -2.848 -3.195 5.308) 6.818 7.177 ( 10.661 -1.729 2.337) 11.050 7.424 ( -4.328 4.268 4.760) 7.720 7.822 ( 0.290 -2.882 -8.388) 8.874 8.049 ( -0.277 0.971 -3.210) 3.365 8.375 ( 0.645 0.315 4.807) 4.860 8.415 ( -0.499 -0.979 4.942) 5.063 8.493 ( -5.798 1.046 -2.372) 6.351 8.701 ( 14.370 -2.931 2.787) 14.929 8.998 ( 3.209 10.073 1.867) 10.736 9.232 ( -0.571 4.676 -3.237) 5.716 9.377 ( 1.109 -5.550 -6.955) 8.966 9.569 ( 2.343 8.966 -3.787) 10.011 9.989 ( 4.167 -6.497 6.017) 9.787 10.186 ( 1.894 -2.104 2.926) 4.071 10.424 ( -5.702 0.686 -1.071) 5.842 10.665 ( -0.973 -0.515 -1.561) 1.910 11.016 ( -7.257 -2.326 1.978) 7.873 11.376 ( 5.148 3.225 -4.130) 7.346 14.333 ( 6.960 1.154 7.384) 10.213 14.633 ( 5.757 6.366 0.442) 8.594 14.810 ( 1.684 1.094 -8.122) 8.366 15.038 ( 5.717 1.163 -3.256) 6.681 15.430 ( -4.361 0.969 5.705) 7.246 15.592 ( -8.474 -1.705 1.511) 8.775 16.018 ( -6.683 -8.800 -0.931) 11.089 16.286 ( 3.191 -6.980 -2.845) 8.186 16.513 ( -4.806 6.319 4.590) 9.170 17.300 ( 5.924 3.396 -5.472) 8.751 17.706 ( -1.841 -0.907 1.964) 2.841 17.843 ( -0.861 -0.370 -0.102) 0.943 ======================= Grid point 69 (27/44) ======================= q-point: (-0.14 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( -21.523 -3.186 12.439) 25.062 1.514 ( -22.868 -5.315 14.802) 27.754 2.255 ( -27.348 -5.164 18.740) 33.552 2.557 ( 4.976 -8.035 -7.056) 11.795 2.756 ( 5.362 -1.686 -0.432) 5.638 2.880 ( 2.170 -8.327 -3.459) 9.275 2.983 ( 0.813 -2.563 -1.695) 3.179 3.083 ( -7.123 0.040 1.000) 7.193 3.176 ( -3.794 1.350 3.905) 5.610 3.247 ( -7.307 -0.061 -2.355) 7.677 3.331 ( -2.754 5.908 1.191) 6.626 3.542 ( -1.206 2.339 0.072) 2.633 3.606 ( 1.136 7.150 2.800) 7.762 3.692 ( 13.478 1.167 -3.500) 13.973 3.771 ( 8.067 3.553 0.567) 8.833 3.871 ( 4.129 -6.133 -0.064) 7.394 4.115 ( -2.741 4.840 -2.137) 5.959 4.366 ( -0.867 -4.321 0.045) 4.407 4.409 ( -1.367 -4.958 -2.856) 5.883 4.438 ( 0.598 -4.137 -10.500) 11.302 4.657 ( -2.687 4.882 -2.220) 5.999 4.799 ( -9.976 -1.482 0.100) 10.086 4.982 ( 1.846 -1.605 -1.308) 2.774 5.099 ( 2.506 2.400 -2.329) 4.179 5.179 ( 6.093 1.772 -3.826) 7.409 5.243 ( 12.029 -0.347 -2.709) 12.335 5.258 ( 5.267 1.662 2.115) 5.914 5.398 ( 6.101 0.978 0.316) 6.187 5.470 ( -5.620 4.776 -1.963) 7.632 5.605 ( 3.488 2.821 4.888) 6.634 5.713 ( 4.986 -0.721 9.930) 11.135 5.810 ( 1.900 2.803 -4.980) 6.022 5.969 ( 1.844 0.132 -4.584) 4.943 6.037 ( -5.405 0.348 -8.135) 9.773 6.605 ( -16.643 -5.481 0.178) 17.523 7.181 ( 0.762 -3.029 9.620) 10.114 7.361 ( 7.613 0.093 4.182) 8.687 7.463 ( -0.115 2.613 4.336) 5.064 7.681 ( 0.129 -0.840 -10.315) 10.350 7.993 ( -0.478 -0.075 -5.500) 5.521 8.400 ( -3.651 1.392 -3.049) 4.957 8.449 ( -3.015 -0.276 3.708) 4.787 8.470 ( 0.854 0.237 7.438) 7.490 8.904 ( 9.241 -2.510 -1.549) 9.701 8.977 ( 3.004 -2.492 -6.988) 8.004 9.221 ( 4.970 -5.535 -6.655) 9.981 9.386 ( -1.106 14.403 2.362) 14.637 9.690 ( 3.503 9.958 2.650) 10.884 10.081 ( 5.952 -7.396 6.786) 11.669 10.159 ( -0.244 -4.286 -3.883) 5.789 10.407 ( -3.811 3.394 6.320) 8.123 10.624 ( -1.071 -0.156 -2.431) 2.661 10.905 ( -8.309 -2.649 2.266) 9.011 11.320 ( -1.228 -1.551 -10.528) 10.712 14.581 ( 8.607 0.407 7.746) 11.587 14.733 ( 0.995 2.929 -7.973) 8.552 14.796 ( 6.608 6.605 3.455) 9.961 15.097 ( 6.972 -0.701 -2.244) 7.358 15.422 ( -6.350 -3.138 5.468) 8.948 15.505 ( -5.303 3.145 1.291) 6.299 15.842 ( -6.758 -6.523 -2.150) 9.636 16.202 ( 4.540 -5.666 -4.491) 8.537 16.624 ( -4.525 6.326 11.806) 14.138 17.318 ( 5.412 1.707 -8.507) 10.226 17.703 ( -1.790 -0.570 2.750) 3.330 17.814 ( -1.406 -0.933 -0.845) 1.888 ======================= Grid point 73 (28/44) ======================= q-point: ( 0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.208 ( -0.000 -3.281 8.811) 9.402 2.303 ( -0.000 0.127 14.868) 14.869 2.333 ( -0.000 -1.536 5.094) 5.321 2.530 ( -0.000 6.798 3.621) 7.702 2.617 ( -0.000 8.071 0.027) 8.071 2.716 ( 0.000 -6.825 -0.653) 6.856 2.959 ( 0.000 2.285 -6.161) 6.571 2.961 ( -0.000 6.689 2.547) 7.157 3.096 ( 0.000 -6.056 -4.211) 7.376 3.192 ( -0.000 0.277 -0.230) 0.360 3.240 ( 0.000 -0.585 0.066) 0.589 3.384 ( 0.000 -0.079 -1.746) 1.748 3.750 ( -0.000 4.584 0.439) 4.605 3.751 ( 0.000 -10.045 -2.222) 10.288 4.021 ( -0.000 10.983 -3.559) 11.545 4.050 ( -0.000 4.934 11.309) 12.338 4.186 ( 0.000 -4.241 3.027) 5.211 4.193 ( 0.000 -3.608 -1.822) 4.042 4.290 ( -0.000 3.514 6.432) 7.329 4.573 ( -0.000 -0.606 3.820) 3.868 4.596 ( 0.000 -7.084 -6.153) 9.383 4.751 ( -0.000 3.706 1.791) 4.116 4.893 ( -0.000 2.647 -1.657) 3.123 4.981 ( 0.000 -1.586 -2.051) 2.592 5.055 ( -0.000 6.443 2.457) 6.896 5.059 ( -0.000 0.191 1.944) 1.954 5.206 ( -0.000 7.540 1.794) 7.750 5.229 ( -0.000 3.950 -2.688) 4.778 5.266 ( 0.000 -7.591 -10.597) 13.035 5.424 ( 0.000 -3.045 -4.739) 5.633 5.562 ( -0.000 3.274 -1.659) 3.671 5.645 ( -0.000 2.216 0.599) 2.296 6.074 ( 0.000 -1.850 -3.398) 3.869 6.395 ( -0.000 6.936 -0.704) 6.972 6.901 ( 0.000 -12.305 10.110) 15.925 7.038 ( 0.000 -9.489 -3.275) 10.038 7.461 ( -0.000 4.806 0.598) 4.843 7.651 ( 0.000 -14.662 0.497) 14.670 7.781 ( 0.000 -3.149 0.798) 3.249 8.059 ( -0.000 2.918 0.698) 3.001 8.257 ( 0.000 -0.671 0.819) 1.059 8.328 ( 0.000 0.049 -0.458) 0.460 8.491 ( -0.000 -0.244 1.059) 1.087 8.634 ( -0.000 14.947 7.807) 16.863 9.032 ( -0.000 5.274 -4.108) 6.685 9.100 ( 0.000 0.588 -6.169) 6.197 9.314 ( 0.000 1.037 -2.730) 2.920 9.607 ( 0.000 -10.096 -8.275) 13.054 9.943 ( 0.000 -3.018 2.941) 4.214 10.046 ( -0.000 2.247 0.079) 2.249 10.627 ( 0.000 -1.208 -0.094) 1.212 10.726 ( 0.000 0.473 -2.037) 2.091 11.085 ( -0.000 6.112 4.297) 7.472 11.192 ( -0.000 0.946 2.267) 2.456 14.165 ( 0.000 -1.054 -1.291) 1.667 14.432 ( -0.000 6.378 -1.934) 6.664 14.800 ( 0.000 -2.654 -5.982) 6.545 14.978 ( -0.000 4.596 -8.367) 9.546 15.445 ( -0.000 3.426 2.715) 4.372 15.916 ( -0.000 -2.034 7.649) 7.915 16.027 ( -0.000 -2.871 11.613) 11.963 16.323 ( 0.000 -14.046 -1.372) 14.113 16.692 ( 0.000 0.473 -11.260) 11.270 17.133 ( -0.000 7.345 -0.720) 7.380 17.750 ( 0.000 -1.761 0.853) 1.957 17.846 ( -0.000 0.798 0.993) 1.274 ======================= Grid point 74 (29/44) ======================= q-point: (-0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.209 ( -7.044 -5.599 3.661) 9.714 2.252 ( -17.043 -1.457 6.473) 18.289 2.366 ( -2.145 -3.663 5.018) 6.573 2.587 ( 0.465 0.274 1.768) 1.848 2.687 ( 3.756 -8.583 7.890) 12.249 2.855 ( 8.746 10.382 -1.380) 13.645 2.950 ( 4.503 0.915 -2.648) 5.304 3.007 ( 0.684 0.107 -1.369) 1.534 3.094 ( 4.160 2.578 3.296) 5.901 3.219 ( -1.030 -1.209 1.498) 2.183 3.273 ( 4.825 1.421 6.193) 7.979 3.401 ( 3.970 -2.586 -0.648) 4.782 3.647 ( -1.456 -4.077 -3.961) 5.868 3.736 ( -5.079 1.823 -0.385) 5.410 3.982 ( -5.999 1.483 -5.865) 8.519 4.000 ( -14.959 0.447 1.445) 15.036 4.104 ( 0.785 5.577 -4.232) 7.045 4.287 ( 5.395 -3.411 -0.755) 6.427 4.404 ( 1.357 -0.532 4.116) 4.366 4.519 ( 0.798 -3.716 1.219) 3.991 4.601 ( 3.427 -1.457 0.359) 3.741 4.827 ( 4.214 2.457 0.696) 4.927 4.917 ( 3.159 1.921 -2.785) 4.629 4.953 ( -0.224 2.595 -2.463) 3.585 5.044 ( -2.778 -6.194 -7.204) 9.898 5.091 ( -2.811 3.684 5.029) 6.839 5.183 ( 1.982 6.225 2.914) 7.153 5.283 ( 6.041 0.864 0.295) 6.109 5.323 ( 1.715 3.761 4.481) 6.097 5.337 ( -1.937 -0.317 -0.502) 2.026 5.584 ( 0.445 3.371 -0.594) 3.452 5.714 ( 5.642 1.387 0.656) 5.846 5.988 ( -1.778 0.762 -7.650) 7.891 6.361 ( -3.336 4.757 -9.002) 10.715 6.936 ( 3.745 -11.358 7.356) 14.041 6.988 ( 1.539 -7.616 5.363) 9.441 7.455 ( -9.665 -10.332 -1.081) 14.189 7.514 ( -1.804 3.038 4.591) 5.793 7.771 ( 2.303 -2.082 -3.928) 5.006 8.047 ( 0.400 1.384 -5.769) 5.946 8.302 ( 4.750 -1.607 3.274) 5.989 8.362 ( 0.488 0.199 4.771) 4.800 8.509 ( -0.418 -0.520 3.158) 3.228 8.821 ( -13.247 3.405 -3.217) 14.051 8.871 ( 2.725 10.284 5.543) 11.997 9.245 ( 7.977 4.203 -1.460) 9.134 9.270 ( 2.656 3.982 -8.290) 9.573 9.442 ( 2.131 -5.551 -7.776) 9.789 9.958 ( -1.123 -4.335 6.388) 7.801 10.110 ( 2.421 -0.562 4.395) 5.049 10.578 ( -4.037 0.418 -2.166) 4.600 10.688 ( -0.499 0.633 -3.479) 3.571 11.159 ( -1.375 0.281 1.610) 2.136 11.226 ( 2.936 2.348 -0.172) 3.763 14.196 ( 2.434 0.153 4.436) 5.062 14.506 ( 2.488 6.652 1.999) 7.378 14.741 ( 2.292 -0.073 -5.109) 5.599 14.926 ( 1.550 5.992 -8.805) 10.763 15.511 ( -1.360 2.261 5.630) 6.217 15.874 ( -9.411 -4.595 4.370) 11.349 16.124 ( 3.080 -8.690 -1.290) 9.309 16.187 ( 0.204 -9.205 0.231) 9.210 16.622 ( -2.122 5.961 -0.048) 6.328 17.164 ( 2.736 4.757 -5.988) 8.122 17.750 ( -0.899 -1.287 2.232) 2.729 17.854 ( -0.065 0.085 -0.289) 0.308 ======================= Grid point 75 (30/44) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.003 ( -21.517 -1.013 6.710) 22.562 2.102 ( -15.491 -5.857 10.333) 19.520 2.363 ( 7.053 -8.116 -5.308) 11.991 2.500 ( 3.358 -12.553 -5.870) 14.259 2.802 ( 1.815 -6.324 5.454) 8.546 2.843 ( -7.776 -1.820 3.695) 8.799 3.030 ( 0.635 8.220 3.718) 9.044 3.142 ( 7.863 5.461 0.203) 9.576 3.243 ( 4.077 4.469 2.984) 6.745 3.273 ( 5.184 -0.869 3.347) 6.232 3.365 ( -0.125 -6.329 -1.939) 6.620 3.456 ( 4.858 4.224 3.899) 7.526 3.504 ( -8.103 0.228 -4.052) 9.062 3.647 ( -3.466 -1.964 -2.698) 4.812 3.852 ( -13.320 7.000 2.691) 15.286 3.868 ( -0.792 -1.049 0.807) 1.542 4.109 ( 0.538 5.834 -5.910) 8.322 4.242 ( 7.172 -8.662 -11.084) 15.790 4.387 ( -0.746 -7.923 2.215) 8.261 4.498 ( -2.583 -2.839 -1.683) 4.191 4.729 ( 11.447 0.523 1.978) 11.628 4.821 ( -5.079 2.406 -3.953) 6.871 4.920 ( 2.658 4.794 -2.161) 5.892 4.957 ( 3.822 -1.024 -3.347) 5.183 5.063 ( 5.368 3.550 1.946) 6.723 5.109 ( -3.150 4.316 1.645) 5.591 5.239 ( -3.524 -1.799 1.322) 4.172 5.287 ( 0.879 0.788 -0.759) 1.403 5.427 ( 6.688 0.629 9.725) 11.820 5.532 ( 6.246 1.392 8.078) 10.306 5.609 ( -1.181 4.518 0.749) 4.730 5.804 ( 2.861 1.239 -2.214) 3.825 5.878 ( -0.154 3.913 -7.023) 8.041 6.191 ( -4.513 1.346 -12.062) 12.949 6.998 ( 8.198 -8.432 2.191) 11.963 7.017 ( -5.023 -4.896 3.988) 8.069 7.248 ( -8.310 -2.963 6.153) 10.756 7.579 ( -2.790 -0.019 5.993) 6.610 7.692 ( 0.147 1.190 -8.562) 8.645 7.971 ( 1.401 -0.252 -8.865) 8.979 8.444 ( 4.839 -1.511 5.803) 7.705 8.452 ( 3.508 -0.470 8.454) 9.165 8.545 ( 0.852 -0.640 2.323) 2.556 8.632 ( -9.941 3.316 -2.200) 10.708 8.995 ( 3.906 -1.543 -1.502) 4.461 9.135 ( -2.250 -2.287 -9.926) 10.432 9.393 ( 1.386 11.970 2.752) 12.360 9.504 ( 11.020 8.405 -3.406) 14.272 9.991 ( -0.475 -6.186 7.808) 9.973 10.157 ( 0.121 -4.079 1.154) 4.241 10.511 ( -3.577 2.505 0.596) 4.407 10.644 ( -0.338 0.631 -3.652) 3.722 11.117 ( -5.285 -1.880 2.022) 5.962 11.261 ( 3.950 -0.749 -5.379) 6.715 14.348 ( 6.011 0.710 9.622) 11.367 14.648 ( 4.050 4.910 3.814) 7.420 14.717 ( 0.754 5.649 -6.125) 8.367 14.918 ( 4.601 5.094 -7.311) 10.028 15.569 ( -2.827 -1.115 7.385) 7.986 15.724 ( -9.362 -4.797 1.028) 10.570 15.993 ( -2.836 -7.593 -2.326) 8.433 16.114 ( 1.279 -5.955 -7.333) 9.533 16.729 ( -2.077 7.110 10.863) 13.148 17.152 ( 5.018 2.418 -9.616) 11.113 17.755 ( -1.556 -0.772 2.813) 3.306 17.838 ( -0.293 -0.833 -1.355) 1.617 ======================= Grid point 76 (31/44) ======================= q-point: (-0.14 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.799 ( -20.076 -0.375 11.748) 23.264 1.963 ( -17.641 -1.471 11.627) 21.179 2.250 ( 4.933 -12.212 -10.088) 16.590 2.432 ( 11.188 -12.020 -8.634) 18.553 2.734 ( -8.708 -2.452 6.521) 11.151 2.819 ( 0.055 -5.456 0.981) 5.544 3.092 ( -12.509 3.236 4.412) 13.653 3.171 ( -4.695 0.019 1.341) 4.883 3.255 ( 1.263 1.664 2.979) 3.638 3.388 ( -0.363 2.689 0.208) 2.721 3.399 ( -0.073 3.281 2.501) 4.126 3.430 ( 12.087 -4.878 -6.223) 14.444 3.549 ( 0.151 6.101 1.719) 6.340 3.622 ( 2.453 3.719 -5.533) 7.103 3.767 ( -6.667 3.973 3.661) 8.581 3.925 ( -3.939 1.040 7.531) 8.562 4.075 ( 5.604 -4.635 -5.641) 9.204 4.138 ( 6.665 -7.153 -10.200) 14.129 4.363 ( -3.994 -1.971 -3.894) 5.916 4.376 ( 1.286 -4.977 2.883) 5.894 4.749 ( -6.052 6.935 -1.056) 9.265 4.894 ( -1.727 2.510 -1.318) 3.320 4.927 ( 4.486 -1.709 -3.338) 5.847 4.996 ( 7.462 2.520 -0.048) 7.877 5.091 ( -1.016 -1.358 1.702) 2.402 5.151 ( -0.535 -3.195 -1.563) 3.597 5.258 ( 2.878 3.488 3.098) 5.482 5.311 ( 5.207 2.106 -1.704) 5.870 5.585 ( -4.799 5.277 0.873) 7.186 5.657 ( 1.748 2.316 5.844) 6.524 5.704 ( 5.018 -1.881 0.338) 5.370 5.732 ( 2.848 1.896 -4.446) 5.609 5.938 ( 2.394 0.037 5.698) 6.180 5.996 ( -3.827 0.554 -9.819) 10.554 6.835 ( -15.700 3.109 0.655) 16.019 7.105 ( 13.878 -6.445 -0.479) 15.309 7.333 ( 0.386 -1.142 11.933) 11.993 7.488 ( 0.365 -2.919 -9.919) 10.346 7.696 ( -5.603 4.351 6.813) 9.836 7.886 ( 3.123 -1.295 -8.352) 9.010 8.482 ( -7.932 4.915 -2.085) 9.562 8.538 ( 0.552 -0.335 4.881) 4.924 8.547 ( -2.414 0.643 3.460) 4.268 8.686 ( 12.978 -5.168 1.546) 14.055 8.917 ( -7.238 0.917 -8.259) 11.020 9.019 ( 6.239 -7.979 -1.873) 10.301 9.567 ( -0.705 15.229 3.338) 15.607 9.699 ( 8.671 10.152 -1.951) 13.493 10.032 ( 2.068 -6.875 6.437) 9.642 10.074 ( -1.352 -4.309 -5.038) 6.766 10.539 ( -1.500 2.076 4.871) 5.504 10.603 ( 0.022 0.025 -2.850) 2.851 11.044 ( -7.661 -1.821 4.301) 8.972 11.190 ( 0.900 -4.533 -7.368) 8.698 14.575 ( 5.403 1.334 7.543) 9.374 14.634 ( 0.732 3.536 -8.792) 9.504 14.845 ( 3.548 7.366 5.793) 10.021 14.953 ( 6.334 3.034 -5.566) 8.961 15.549 ( -7.195 -4.037 3.067) 8.801 15.599 ( -3.212 -4.385 1.559) 5.655 15.878 ( -6.961 -1.132 -0.355) 7.061 16.022 ( 5.881 -6.014 -3.715) 9.195 16.888 ( -3.874 6.713 11.913) 14.212 17.126 ( 6.603 0.807 -10.520) 12.447 17.759 ( -1.699 -0.718 2.859) 3.403 17.801 ( -0.520 -1.409 -1.995) 2.497 ======================= Grid point 81 (32/44) ======================= q-point: (-0.43 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.102 ( 0.000 -10.013 -7.449) 12.480 2.366 ( 0.000 -16.776 -2.781) 17.005 2.516 ( -0.000 -2.141 11.726) 11.920 2.612 ( 0.000 -6.113 3.205) 6.902 2.701 ( 0.000 -4.358 4.017) 5.927 2.780 ( -0.000 12.333 -0.135) 12.334 3.001 ( -0.000 -1.035 2.976) 3.151 3.010 ( -0.000 15.115 3.386) 15.490 3.134 ( -0.000 -0.515 5.202) 5.227 3.269 ( -0.000 1.909 1.905) 2.697 3.284 ( 0.000 -9.253 -1.192) 9.330 3.351 ( -0.000 0.845 8.706) 8.747 3.616 ( -0.000 1.878 -1.734) 2.556 3.767 ( 0.000 1.069 -3.639) 3.792 3.871 ( 0.000 -5.329 -16.249) 17.101 4.068 ( -0.000 6.562 -4.852) 8.161 4.140 ( 0.000 -7.166 -5.325) 8.928 4.211 ( -0.000 2.578 4.394) 5.095 4.365 ( 0.000 -5.596 0.354) 5.608 4.539 ( 0.000 -4.950 -0.944) 5.040 4.554 ( -0.000 0.421 2.194) 2.235 4.814 ( -0.000 -0.292 1.460) 1.488 4.877 ( -0.000 2.001 -1.744) 2.655 4.970 ( -0.000 4.323 1.008) 4.439 4.997 ( -0.000 1.048 -1.710) 2.005 5.185 ( -0.000 1.469 -2.456) 2.862 5.239 ( -0.000 4.822 0.851) 4.897 5.282 ( -0.000 4.082 9.941) 10.746 5.340 ( -0.000 1.679 -0.217) 1.693 5.385 ( 0.000 -1.270 3.222) 3.463 5.626 ( -0.000 3.654 2.986) 4.719 5.726 ( -0.000 1.666 5.902) 6.132 5.914 ( -0.000 3.845 -9.544) 10.290 6.256 ( 0.000 4.171 -16.666) 17.179 6.886 ( 0.000 -15.789 7.260) 17.379 7.036 ( -0.000 -2.848 10.196) 10.586 7.457 ( 0.000 -4.661 0.618) 4.702 7.621 ( -0.000 1.144 7.656) 7.741 7.672 ( 0.000 -1.038 -8.075) 8.141 7.941 ( 0.000 0.687 -11.142) 11.163 8.291 ( 0.000 -1.886 3.633) 4.093 8.443 ( -0.000 0.359 7.846) 7.854 8.551 ( -0.000 -0.526 3.464) 3.504 8.888 ( 0.000 -3.080 -0.610) 3.139 9.047 ( -0.000 6.261 -3.483) 7.165 9.085 ( -0.000 5.441 -1.659) 5.689 9.206 ( 0.000 2.068 -6.735) 7.046 9.368 ( -0.000 6.596 -0.765) 6.641 10.022 ( 0.000 -4.391 8.122) 9.233 10.154 ( -0.000 -1.174 5.833) 5.950 10.579 ( 0.000 0.407 -3.364) 3.388 10.648 ( -0.000 3.200 -5.519) 6.380 11.158 ( 0.000 -1.908 -1.527) 2.443 11.214 ( 0.000 -1.172 0.342) 1.221 14.260 ( -0.000 0.995 8.424) 8.482 14.585 ( -0.000 4.522 4.811) 6.603 14.696 ( -0.000 5.071 -2.076) 5.479 14.856 ( -0.000 8.480 -10.621) 13.591 15.608 ( -0.000 -1.522 7.002) 7.165 15.941 ( 0.000 -8.883 0.607) 8.904 15.951 ( 0.000 -8.166 -7.683) 11.212 16.129 ( 0.000 -3.334 1.076) 3.503 16.742 ( -0.000 7.291 6.632) 9.856 17.080 ( 0.000 2.838 -9.125) 9.556 17.779 ( -0.000 -0.876 2.813) 2.947 17.840 ( 0.000 -0.726 -1.647) 1.800 ======================= Grid point 82 (33/44) ======================= q-point: (-0.29 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.942 ( 6.956 -13.571 -10.714) 18.638 2.157 ( 3.218 -19.477 -8.147) 21.356 2.407 ( -17.816 -2.057 4.941) 18.603 2.533 ( -12.028 -1.312 7.374) 14.169 2.769 ( 2.493 -5.902 5.784) 8.631 2.964 ( -5.686 -1.988 0.037) 6.024 2.993 ( 9.714 3.038 -0.796) 10.209 3.186 ( 2.765 -4.546 2.347) 5.815 3.214 ( 1.207 15.174 4.225) 15.798 3.231 ( 5.761 -4.351 -0.354) 7.228 3.348 ( 1.009 4.255 3.439) 5.563 3.467 ( 2.024 -0.136 4.493) 4.929 3.553 ( 0.208 -4.364 -7.635) 8.797 3.620 ( -3.481 -0.745 -8.891) 9.577 3.747 ( 3.525 -2.503 -2.338) 4.915 3.991 ( 0.289 -3.757 -6.028) 7.109 4.082 ( 0.777 5.575 -5.189) 7.656 4.178 ( -12.068 2.053 7.384) 14.296 4.372 ( -0.997 -7.632 4.231) 8.783 4.508 ( -3.546 -1.328 -2.497) 4.536 4.585 ( 9.029 -1.304 2.013) 9.342 4.856 ( 3.494 -1.828 -0.100) 3.944 4.909 ( 2.048 2.994 1.004) 3.763 4.959 ( -7.335 5.891 2.158) 9.653 5.048 ( 2.649 5.897 0.052) 6.465 5.178 ( 0.383 -0.270 -0.570) 0.738 5.285 ( -1.672 5.359 -0.009) 5.614 5.291 ( -3.099 -0.942 -1.632) 3.627 5.460 ( 7.107 -1.608 5.612) 9.197 5.485 ( 6.656 1.066 6.780) 9.561 5.695 ( -2.052 4.534 3.508) 6.089 5.817 ( -2.935 5.186 -5.320) 7.988 5.853 ( 2.449 0.549 5.564) 6.104 6.072 ( -0.791 3.048 -15.744) 16.056 6.843 ( 3.277 -15.233 3.269) 15.921 7.142 ( -2.988 3.175 6.810) 8.086 7.413 ( -4.981 -0.559 4.271) 6.585 7.530 ( -3.081 -1.114 -9.292) 9.853 7.712 ( 3.577 -2.344 1.126) 4.422 7.839 ( -0.209 2.516 -4.503) 5.162 8.364 ( 6.026 -3.062 4.079) 7.895 8.533 ( 0.499 -0.393 4.956) 4.997 8.574 ( -0.375 0.224 0.261) 0.509 8.819 ( -7.377 2.375 -2.667) 8.196 8.879 ( -4.157 -4.446 0.854) 6.146 9.120 ( -5.074 1.975 -3.403) 6.421 9.325 ( 15.984 6.917 -2.424) 17.584 9.501 ( 3.548 12.863 2.446) 13.565 10.069 ( -2.288 -4.157 7.700) 9.045 10.172 ( -3.711 -1.589 0.643) 4.088 10.542 ( 1.171 0.548 -2.525) 2.837 10.609 ( -0.795 2.265 -3.636) 4.357 11.115 ( 2.406 -5.659 -3.388) 7.021 11.197 ( -2.304 -1.689 1.928) 3.446 14.414 ( 3.325 1.368 10.971) 11.545 14.640 ( 0.184 2.721 -1.814) 3.275 14.788 ( 0.302 9.854 2.344) 10.133 14.827 ( 2.689 9.407 -6.258) 11.615 15.625 ( -0.347 -8.147 2.439) 8.511 15.749 ( -3.840 -6.743 -6.254) 9.966 15.901 ( 1.530 -7.260 0.963) 7.482 16.096 ( -5.880 1.355 0.250) 6.039 16.876 ( 4.974 3.070 -0.199) 5.849 17.024 ( -0.971 4.721 -1.251) 4.979 17.798 ( -0.785 -0.953 2.291) 2.603 17.805 ( 0.116 -1.505 -2.523) 2.940 ======================= Grid point 89 (34/44) ======================= q-point: (-0.29 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( 0.000 -16.628 -13.268) 21.273 1.823 ( 0.000 -23.160 -11.842) 26.012 2.550 ( 0.000 -8.480 -7.459) 11.294 2.602 ( 0.000 -1.806 2.287) 2.914 2.842 ( 0.000 -2.748 -8.789) 9.209 2.895 ( -0.000 -4.970 15.018) 15.819 3.036 ( 0.000 -6.799 3.220) 7.523 3.071 ( 0.000 -4.747 -4.277) 6.390 3.138 ( 0.000 -0.362 -0.898) 0.968 3.257 ( 0.000 -9.893 -1.850) 10.064 3.347 ( 0.000 -1.877 -3.806) 4.244 3.432 ( -0.000 17.917 3.711) 18.297 3.531 ( 0.000 -1.701 4.043) 4.387 3.656 ( -0.000 5.773 -0.574) 5.801 3.716 ( -0.000 7.268 -3.481) 8.058 3.989 ( -0.000 2.532 -0.412) 2.565 4.004 ( 0.000 0.130 -3.638) 3.640 4.379 ( 0.000 -3.592 7.973) 8.744 4.397 ( 0.000 -5.590 6.867) 8.854 4.488 ( 0.000 -1.628 -4.261) 4.562 4.538 ( -0.000 2.223 4.511) 5.029 4.823 ( 0.000 -4.566 1.494) 4.804 4.938 ( -0.000 5.108 2.083) 5.517 5.086 ( -0.000 6.927 2.470) 7.354 5.105 ( 0.000 -4.547 -1.205) 4.704 5.170 ( -0.000 10.115 3.688) 10.766 5.276 ( -0.000 1.948 -3.746) 4.222 5.368 ( -0.000 4.945 1.710) 5.232 5.403 ( 0.000 -2.310 1.011) 2.522 5.540 ( -0.000 1.188 6.418) 6.527 5.764 ( -0.000 6.907 -3.573) 7.777 5.864 ( 0.000 0.977 -9.271) 9.322 5.872 ( -0.000 4.370 4.667) 6.393 5.962 ( -0.000 -0.901 2.725) 2.870 6.720 ( 0.000 -18.366 2.721) 18.567 7.298 ( -0.000 8.828 5.012) 10.151 7.358 ( 0.000 -0.186 -11.163) 11.165 7.543 ( 0.000 -5.483 -10.319) 11.686 7.592 ( -0.000 1.565 7.050) 7.222 7.910 ( -0.000 1.594 6.588) 6.778 8.347 ( 0.000 -2.572 4.018) 4.770 8.513 ( 0.000 -4.041 -2.892) 4.969 8.548 ( 0.000 0.903 -5.498) 5.572 8.834 ( 0.000 -4.178 8.785) 9.728 9.055 ( -0.000 8.843 -5.009) 10.163 9.160 ( -0.000 7.945 -0.998) 8.007 9.202 ( -0.000 -0.096 6.463) 6.464 9.580 ( -0.000 10.761 -0.332) 10.766 10.148 ( 0.000 -3.379 6.654) 7.463 10.205 ( -0.000 1.660 -2.955) 3.390 10.457 ( 0.000 -0.444 -7.028) 7.042 10.607 ( -0.000 -0.099 0.373) 0.386 10.996 ( 0.000 -8.349 -3.043) 8.886 11.243 ( -0.000 -1.739 5.605) 5.869 14.534 ( -0.000 1.847 9.548) 9.725 14.666 ( -0.000 3.739 0.543) 3.778 14.759 ( -0.000 12.453 -10.584) 16.343 14.974 ( -0.000 10.297 8.227) 13.180 15.533 ( 0.000 -10.600 -2.314) 10.850 15.601 ( 0.000 -5.424 -10.306) 11.647 15.891 ( 0.000 -8.918 5.659) 10.562 16.198 ( -0.000 3.680 2.994) 4.744 16.718 ( 0.000 -0.941 -12.402) 12.438 17.168 ( -0.000 6.631 8.901) 11.099 17.753 ( 0.000 -1.946 -3.134) 3.689 17.816 ( 0.000 -1.370 1.367) 1.935 ======================= Grid point 114 (35/44) ======================= q-point: ( 0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.039 ( -0.000 -0.000 24.192) 24.192 2.039 ( -0.000 -0.000 24.192) 24.192 2.303 ( 0.000 0.000 -4.729) 4.729 2.477 ( 0.000 0.000 -8.700) 8.700 2.602 ( 0.000 -0.000 0.921) 0.921 2.602 ( -0.000 0.000 0.921) 0.921 2.974 ( 0.000 0.000 1.421) 1.421 2.974 ( -0.000 -0.000 1.421) 1.421 3.234 ( -0.000 -0.000 14.570) 14.570 3.250 ( 0.000 0.000 -17.642) 17.642 3.253 ( 0.000 0.000 -3.966) 3.966 3.253 ( 0.000 0.000 -3.966) 3.966 3.598 ( -0.000 -0.000 23.439) 23.439 3.788 ( 0.000 0.000 -5.327) 5.327 3.788 ( 0.000 0.000 -5.327) 5.327 4.119 ( 0.000 0.000 1.149) 1.149 4.119 ( -0.000 -0.000 1.149) 1.149 4.260 ( -0.000 -0.000 3.536) 3.536 4.440 ( 0.000 -0.000 4.748) 4.748 4.440 ( -0.000 0.000 4.748) 4.748 4.495 ( -0.000 -0.000 1.151) 1.151 4.823 ( 0.000 0.000 -2.367) 2.367 4.915 ( 0.000 0.000 -3.631) 3.631 4.915 ( 0.000 0.000 -3.631) 3.631 5.071 ( 0.000 0.000 -3.839) 3.839 5.071 ( 0.000 0.000 -3.839) 3.839 5.145 ( 0.000 0.000 -4.694) 4.694 5.145 ( 0.000 0.000 -4.694) 4.694 5.506 ( -0.000 -0.000 0.714) 0.714 5.532 ( 0.000 0.000 -7.084) 7.084 5.532 ( 0.000 0.000 -7.084) 7.084 5.532 ( -0.000 -0.000 3.375) 3.375 6.200 ( -0.000 0.000 1.963) 1.963 6.200 ( -0.000 0.000 1.963) 1.963 7.053 ( -0.000 -0.000 15.283) 15.283 7.288 ( 0.000 0.000 -5.174) 5.174 7.288 ( 0.000 0.000 -5.174) 5.174 7.843 ( -0.000 -0.000 7.573) 7.573 7.843 ( -0.000 -0.000 7.573) 7.573 8.077 ( -0.000 -0.000 1.200) 1.200 8.230 ( -0.000 -0.000 2.707) 2.707 8.230 ( -0.000 -0.000 2.707) 2.707 8.369 ( 0.000 0.000 -6.111) 6.111 8.504 ( 0.000 0.000 -3.491) 3.491 9.106 ( 0.000 0.000 -8.380) 8.380 9.106 ( 0.000 0.000 -8.380) 8.380 9.325 ( -0.000 -0.000 0.859) 0.859 9.912 ( 0.000 0.000 0.718) 0.718 9.912 ( 0.000 -0.000 0.718) 0.718 10.035 ( 0.000 0.000 -14.482) 14.482 10.688 ( -0.000 -0.000 2.443) 2.443 10.688 ( -0.000 -0.000 2.443) 2.443 10.857 ( -0.000 -0.000 7.059) 7.059 11.137 ( -0.000 -0.000 3.985) 3.985 14.300 ( 0.000 0.000 -6.420) 6.420 14.300 ( 0.000 0.000 -6.420) 6.420 14.977 ( 0.000 0.000 -9.679) 9.679 14.977 ( 0.000 0.000 -9.679) 9.679 15.367 ( -0.000 -0.000 0.470) 0.470 15.860 ( -0.000 -0.000 13.887) 13.887 15.860 ( -0.000 -0.000 13.887) 13.887 16.784 ( 0.000 0.000 1.806) 1.806 16.784 ( -0.000 -0.000 1.806) 1.806 16.890 ( 0.000 0.000 -15.551) 15.551 17.782 ( -0.000 -0.000 0.740) 0.740 17.805 ( -0.000 -0.000 2.329) 2.329 ======================= Grid point 115 (36/44) ======================= q-point: ( 0.43 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.241 ( -5.571 -3.216 7.883) 10.175 2.264 ( -2.888 -1.668 4.288) 5.432 2.346 ( -5.979 -3.452 8.135) 10.670 2.353 ( 3.302 1.907 16.136) 16.580 2.599 ( 9.395 5.424 -2.783) 11.200 2.819 ( 7.547 4.357 1.083) 8.782 2.831 ( -5.344 -3.085 2.805) 6.778 3.057 ( 0.291 0.168 4.660) 4.672 3.164 ( 0.193 0.111 -5.643) 5.647 3.177 ( 3.932 2.270 -3.110) 5.504 3.308 ( 5.051 2.916 -0.254) 5.838 3.330 ( -2.897 -1.673 3.551) 4.879 3.649 ( -2.264 -1.307 -8.252) 8.656 3.786 ( 3.876 2.238 4.336) 6.231 3.982 ( 6.430 3.712 10.917) 13.202 4.038 ( -2.185 -1.261 0.087) 2.524 4.072 ( -5.892 -3.402 -2.527) 7.257 4.177 ( -11.841 -6.836 1.002) 13.709 4.414 ( 0.237 0.137 3.781) 3.791 4.574 ( 2.882 1.664 4.791) 5.833 4.658 ( 6.594 3.807 1.481) 7.757 4.749 ( 0.312 0.180 -4.033) 4.049 4.829 ( -1.136 -0.656 -3.963) 4.174 4.944 ( 1.554 0.897 1.378) 2.263 5.020 ( -0.410 -0.237 -1.109) 1.206 5.057 ( -1.736 -1.002 -0.449) 2.054 5.089 ( 2.454 1.417 -0.193) 2.840 5.169 ( 4.854 2.802 -2.529) 6.149 5.372 ( -4.143 -2.392 -8.742) 9.966 5.446 ( -1.336 -0.772 -4.100) 4.380 5.551 ( 2.458 1.419 -2.519) 3.794 5.616 ( 5.016 2.896 1.794) 6.064 6.129 ( -2.867 -1.656 -5.017) 6.011 6.257 ( 2.472 1.427 -1.267) 3.123 7.111 ( -5.942 -3.431 7.094) 9.869 7.264 ( -1.619 -0.935 2.634) 3.230 7.277 ( 1.555 0.898 -0.017) 1.796 7.861 ( -0.418 -0.241 3.480) 3.513 7.909 ( -12.578 -7.262 -2.808) 14.793 7.995 ( 2.059 1.189 3.146) 3.943 8.304 ( 3.953 2.283 3.125) 5.532 8.331 ( 1.029 0.594 0.189) 1.203 8.353 ( 4.427 2.556 4.151) 6.585 8.506 ( 1.486 0.858 2.841) 3.319 8.861 ( -8.326 -4.807 -7.793) 12.376 9.156 ( 9.409 5.432 -8.308) 13.677 9.306 ( -0.763 -0.441 -2.711) 2.851 9.790 ( -4.281 -2.472 -12.577) 13.513 9.926 ( 0.074 0.043 4.762) 4.763 10.023 ( 4.743 2.738 1.320) 5.634 10.637 ( -3.481 -2.010 -1.844) 4.422 10.719 ( 0.428 0.247 -1.114) 1.219 11.001 ( 5.287 3.052 6.674) 9.045 11.170 ( -1.420 -0.820 3.293) 3.679 14.200 ( -1.102 -0.636 -1.896) 2.284 14.324 ( 4.880 2.818 -2.911) 6.342 14.872 ( 2.510 1.449 -8.956) 9.413 14.873 ( 0.802 0.463 -10.237) 10.279 15.399 ( 0.168 0.097 3.964) 3.969 15.924 ( -7.055 -4.073 10.974) 13.667 16.097 ( 3.508 2.025 15.228) 15.758 16.575 ( -11.292 -6.520 -0.836) 13.066 16.680 ( -0.932 -0.538 -16.845) 16.879 16.977 ( 8.983 5.186 -1.271) 10.450 17.779 ( -1.299 -0.750 0.903) 1.751 17.833 ( 0.403 0.233 1.398) 1.474 ======================= Grid point 116 (37/44) ======================= q-point: (-0.43 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.036 ( -14.663 -8.466 2.327) 17.091 2.214 ( -12.812 -7.397 11.162) 18.533 2.482 ( 1.308 0.755 10.700) 10.806 2.525 ( 2.918 1.684 3.859) 5.123 2.821 ( 15.970 9.220 -3.227) 18.721 2.880 ( 4.266 2.463 10.305) 11.422 2.927 ( -0.718 -0.414 -2.681) 2.806 3.115 ( -0.237 -0.137 4.481) 4.489 3.121 ( 0.393 0.227 0.951) 1.054 3.253 ( -6.514 -3.761 1.497) 7.669 3.301 ( 6.067 3.503 3.670) 7.908 3.418 ( 4.177 2.412 2.127) 5.271 3.506 ( -1.385 -0.800 -8.826) 8.970 3.858 ( -15.166 -8.756 -3.828) 17.926 3.858 ( -3.771 -2.177 -6.618) 7.922 3.899 ( 3.471 2.004 -1.735) 4.367 3.947 ( -7.317 -4.224 1.705) 8.619 4.313 ( 7.824 4.517 7.646) 11.836 4.493 ( 1.717 0.992 3.389) 3.927 4.623 ( -0.547 -0.316 -3.801) 3.853 4.648 ( 1.939 1.120 2.263) 3.183 4.785 ( 0.773 0.446 -4.629) 4.715 4.881 ( 7.853 4.534 0.781) 9.101 4.942 ( -1.701 -0.982 -4.687) 5.082 4.965 ( -0.321 -0.185 0.313) 0.485 5.148 ( 2.094 1.209 1.975) 3.122 5.173 ( 2.996 1.730 4.353) 5.561 5.204 ( 0.477 0.275 -2.382) 2.444 5.287 ( 4.036 2.330 4.705) 6.622 5.392 ( 1.137 0.656 -0.662) 1.470 5.540 ( -0.141 -0.081 -2.750) 2.754 5.743 ( 7.001 4.042 -0.867) 8.130 5.972 ( -2.858 -1.650 -11.036) 11.519 6.245 ( 0.587 0.339 -6.479) 6.514 7.106 ( -2.207 -1.274 6.900) 7.356 7.244 ( -4.707 -2.718 5.311) 7.599 7.346 ( 1.435 0.828 5.676) 5.913 7.558 ( -18.222 -10.520 -4.020) 21.422 7.857 ( 0.253 0.146 -5.769) 5.776 8.022 ( 1.163 0.672 -3.551) 3.797 8.358 ( 0.517 0.299 4.851) 4.888 8.448 ( -0.375 -0.216 6.017) 6.033 8.507 ( 8.600 4.965 5.564) 11.382 8.630 ( -6.376 -3.681 -5.084) 8.947 8.651 ( 6.943 4.009 5.708) 9.842 9.233 ( -0.611 -0.353 -6.804) 6.841 9.258 ( 9.166 5.292 -4.492) 11.498 9.550 ( -3.859 -2.228 -13.212) 13.943 10.017 ( 0.906 0.523 7.699) 7.770 10.150 ( 3.403 1.965 5.792) 6.999 10.520 ( -4.136 -2.388 -4.546) 6.594 10.688 ( -0.216 -0.125 -3.716) 3.724 11.156 ( -3.689 -2.130 2.344) 4.862 11.179 ( 6.554 3.784 2.438) 7.950 14.227 ( 2.468 1.425 4.595) 5.407 14.415 ( 6.089 3.516 0.263) 7.036 14.766 ( 1.323 0.764 -10.622) 10.731 14.856 ( 6.412 3.702 -8.104) 10.977 15.461 ( -1.089 -0.629 7.599) 7.703 15.860 ( -10.578 -6.107 6.763) 13.961 16.344 ( -10.524 -6.076 -2.217) 12.353 16.349 ( 2.966 1.713 15.314) 15.692 16.457 ( -1.436 -0.829 -15.822) 15.908 17.096 ( 7.617 4.398 -5.213) 10.224 17.762 ( -1.846 -1.066 1.625) 2.681 17.850 ( 0.181 0.105 0.362) 0.418 ======================= Grid point 117 (38/44) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.790 ( -16.310 -9.417 7.040) 20.106 2.054 ( -19.152 -11.057 13.723) 26.027 2.602 ( 1.511 0.873 3.176) 3.624 2.609 ( 0.328 0.189 0.931) 1.005 2.815 ( -5.641 -3.257 2.744) 7.068 3.038 ( 4.374 2.525 -3.183) 5.970 3.086 ( 2.667 1.540 6.726) 7.398 3.140 ( -4.357 -2.516 1.344) 5.208 3.153 ( 0.311 0.179 -0.415) 0.548 3.190 ( 8.909 5.144 -2.866) 10.679 3.306 ( -5.467 -3.156 -0.218) 6.316 3.469 ( -4.665 -2.694 -0.822) 5.449 3.506 ( 1.823 1.052 4.013) 4.531 3.584 ( -2.934 -1.694 3.141) 4.620 3.691 ( -3.011 -1.738 -7.248) 8.039 3.924 ( 1.780 1.028 1.553) 2.576 3.951 ( 3.444 1.989 -0.974) 4.095 4.440 ( 4.471 2.581 -4.539) 6.874 4.497 ( -3.362 -1.941 1.925) 4.333 4.585 ( -1.243 -0.718 -2.293) 2.705 4.622 ( -5.662 -3.269 -8.857) 11.008 4.821 ( 9.085 5.245 1.184) 10.557 4.902 ( -1.416 -0.818 -2.854) 3.289 4.941 ( 5.184 2.993 0.275) 5.992 5.077 ( 6.293 3.633 3.307) 7.983 5.115 ( 2.739 1.581 -5.908) 6.701 5.188 ( -0.724 -0.418 2.586) 2.718 5.324 ( 1.324 0.765 -0.076) 1.531 5.442 ( 6.500 3.753 10.376) 12.806 5.477 ( -1.908 -1.102 -2.595) 3.404 5.596 ( 5.637 3.254 14.453) 15.851 5.774 ( -1.130 -0.652 -12.323) 12.391 5.844 ( 5.963 3.443 -4.665) 8.317 6.123 ( -2.188 -1.263 -10.156) 10.465 7.125 ( -19.509 -11.263 -5.001) 23.075 7.197 ( 2.020 1.166 6.766) 7.157 7.247 ( -1.160 -0.670 5.842) 5.993 7.464 ( -0.701 -0.404 10.012) 10.045 7.730 ( -1.366 -0.789 -11.608) 11.715 7.974 ( 1.066 0.615 -7.047) 7.153 8.444 ( -0.737 -0.426 4.458) 4.539 8.460 ( -2.817 -1.626 -0.922) 3.381 8.504 ( -1.609 -0.929 5.979) 6.261 8.796 ( 10.678 6.165 6.761) 14.063 8.850 ( 6.398 3.694 2.940) 7.952 9.125 ( -0.620 -0.358 -6.871) 6.909 9.338 ( -2.350 -1.357 -11.203) 11.527 9.403 ( 9.379 5.415 -1.209) 10.897 10.125 ( 0.309 0.179 7.454) 7.462 10.247 ( -0.813 -0.469 1.647) 1.896 10.408 ( -1.926 -1.112 -0.137) 2.228 10.636 ( 0.186 0.107 -4.192) 4.197 11.091 ( -5.698 -3.290 2.068) 6.897 11.280 ( 3.793 2.190 -3.158) 5.399 14.409 ( 6.417 3.705 10.594) 12.928 14.553 ( 6.342 3.661 1.927) 7.572 14.667 ( 2.164 1.250 -10.819) 11.104 14.905 ( 8.509 4.913 -8.049) 12.702 15.538 ( -2.774 -1.602 10.816) 11.280 15.703 ( -11.252 -6.497 3.099) 13.358 16.118 ( -9.101 -5.255 -4.380) 11.385 16.263 ( -0.927 -0.535 -10.634) 10.688 16.565 ( 0.770 0.444 13.792) 13.821 17.150 ( 6.931 4.002 -8.299) 11.529 17.752 ( -1.839 -1.062 2.559) 3.325 17.846 ( -0.514 -0.297 -0.601) 0.845 ======================= Grid point 122 (39/44) ======================= q-point: ( 0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.309 ( -0.000 1.876 1.600) 2.466 2.354 ( -0.000 8.323 -3.846) 9.169 2.471 ( -0.000 -1.006 10.715) 10.762 2.529 ( -0.000 0.054 11.574) 11.574 2.530 ( 0.000 -4.657 3.234) 5.670 2.837 ( -0.000 10.566 2.155) 10.783 2.935 ( 0.000 -4.380 0.942) 4.480 2.980 ( 0.000 -9.974 9.864) 14.028 3.155 ( 0.000 -6.195 0.683) 6.233 3.207 ( -0.000 3.067 7.560) 8.158 3.325 ( -0.000 6.153 2.535) 6.655 3.326 ( 0.000 -8.175 0.758) 8.210 3.646 ( -0.000 5.870 -2.922) 6.557 3.770 ( -0.000 10.259 -6.577) 12.186 3.896 ( 0.000 -10.972 -6.324) 12.664 4.069 ( 0.000 0.385 -4.470) 4.486 4.187 ( -0.000 7.012 7.874) 10.544 4.211 ( 0.000 -1.762 -2.831) 3.335 4.435 ( 0.000 -7.889 6.231) 10.053 4.612 ( -0.000 1.033 3.103) 3.270 4.639 ( 0.000 -3.999 -4.970) 6.379 4.697 ( -0.000 6.457 3.268) 7.237 4.821 ( 0.000 0.154 -2.708) 2.713 4.960 ( -0.000 5.888 -1.524) 6.082 4.999 ( 0.000 -3.325 -1.255) 3.553 5.093 ( -0.000 0.430 6.368) 6.382 5.128 ( -0.000 4.415 1.327) 4.610 5.167 ( -0.000 5.267 7.282) 8.987 5.260 ( 0.000 -6.078 -9.257) 11.074 5.374 ( 0.000 0.581 -6.744) 6.769 5.541 ( -0.000 -0.303 1.364) 1.397 5.615 ( -0.000 2.477 0.979) 2.664 6.032 ( 0.000 -3.157 -10.302) 10.775 6.208 ( -0.000 7.018 -10.193) 12.376 7.178 ( 0.000 -6.540 4.210) 7.778 7.226 ( 0.000 -8.601 10.176) 13.324 7.423 ( -0.000 3.887 7.393) 8.352 7.834 ( 0.000 -4.638 -3.004) 5.525 7.879 ( 0.000 -12.598 -4.999) 13.554 7.977 ( -0.000 3.416 -5.217) 6.236 8.307 ( 0.000 -2.135 4.941) 5.382 8.353 ( -0.000 0.176 4.699) 4.702 8.504 ( -0.000 12.753 9.413) 15.850 8.537 ( -0.000 -1.052 4.303) 4.430 8.874 ( -0.000 3.746 -7.178) 8.096 8.975 ( -0.000 3.767 -8.262) 9.081 9.261 ( 0.000 -0.440 -4.844) 4.863 9.611 ( 0.000 -5.825 -13.638) 14.830 10.031 ( -0.000 -0.026 7.140) 7.140 10.037 ( -0.000 3.018 7.060) 7.678 10.618 ( 0.000 -0.738 -4.686) 4.744 10.664 ( 0.000 0.762 -6.517) 6.561 11.073 ( -0.000 2.705 6.526) 7.064 11.214 ( -0.000 -0.174 2.144) 2.151 14.196 ( 0.000 -1.695 2.546) 3.059 14.318 ( -0.000 5.990 1.137) 6.097 14.726 ( 0.000 -0.065 -9.131) 9.131 14.772 ( 0.000 4.253 -11.117) 11.903 15.478 ( -0.000 0.699 8.216) 8.246 16.094 ( 0.000 -5.668 10.432) 11.872 16.215 ( -0.000 -2.713 9.512) 9.892 16.498 ( 0.000 4.339 -13.097) 13.797 16.537 ( 0.000 -14.149 -3.281) 14.524 16.946 ( -0.000 10.411 -4.793) 11.462 17.792 ( 0.000 -1.172 1.255) 1.717 17.844 ( -0.000 0.432 0.446) 0.621 ======================= Grid point 123 (40/44) ======================= q-point: (-0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.262 ( -14.961 3.062 2.251) 15.436 2.347 ( 3.882 -2.399 0.406) 4.581 2.556 ( -1.788 -1.259 7.229) 7.553 2.595 ( -1.431 -2.701 4.627) 5.545 2.673 ( 7.736 7.379 2.073) 10.890 2.923 ( -2.292 5.197 -0.356) 5.691 2.930 ( 4.651 -2.432 4.120) 6.673 3.045 ( 2.910 -13.993 0.153) 14.293 3.135 ( 4.759 -2.953 6.799) 8.809 3.291 ( -2.485 -2.847 5.926) 7.029 3.368 ( 2.298 -0.375 11.616) 11.847 3.407 ( 0.432 1.779 0.569) 1.917 3.597 ( -7.034 7.928 -3.379) 11.124 3.706 ( 0.232 -6.208 -6.697) 9.135 3.833 ( 2.700 6.002 -6.312) 9.119 3.910 ( -5.178 1.530 -11.609) 12.803 4.104 ( -9.700 -2.698 2.909) 10.480 4.291 ( 3.344 0.716 -3.022) 4.564 4.489 ( 3.261 -2.977 5.767) 7.263 4.589 ( -0.126 -1.955 1.016) 2.207 4.643 ( 1.565 -2.023 0.922) 2.719 4.754 ( -1.606 2.744 -3.887) 5.022 4.845 ( 5.635 4.978 1.582) 7.683 4.923 ( -3.491 -1.863 -1.022) 4.087 4.980 ( -0.669 5.815 -3.369) 6.754 5.074 ( -0.754 -6.722 -7.206) 9.883 5.188 ( 0.392 3.686 3.528) 5.117 5.274 ( 4.484 2.961 10.574) 11.861 5.307 ( 1.348 1.028 -2.382) 2.924 5.399 ( 5.540 1.925 12.492) 13.801 5.548 ( -1.461 1.086 0.905) 2.033 5.680 ( 3.813 3.524 0.609) 5.228 5.846 ( -2.595 0.157 -14.161) 14.398 6.117 ( 1.772 5.515 -15.445) 16.496 7.205 ( -0.858 -6.829 10.840) 12.840 7.267 ( -0.841 -12.865 9.144) 15.806 7.515 ( -3.826 4.773 8.227) 10.252 7.619 ( -10.609 -10.790 -5.106) 15.970 7.737 ( 0.930 -3.491 -9.337) 10.011 7.926 ( 2.418 1.418 -9.667) 10.066 8.414 ( 7.692 -3.971 7.258) 11.296 8.436 ( 0.215 0.262 7.879) 7.887 8.563 ( -0.940 -0.587 3.233) 3.418 8.694 ( -11.190 4.091 -5.813) 13.256 8.753 ( 2.518 13.116 8.122) 15.631 9.060 ( 10.591 6.473 -8.095) 14.819 9.199 ( 0.330 -0.166 -2.759) 2.784 9.400 ( -1.054 -3.952 -11.913) 12.595 10.112 ( -0.452 -2.227 9.614) 9.878 10.194 ( 3.198 0.271 8.354) 8.949 10.507 ( -3.943 1.297 -6.558) 7.762 10.603 ( 2.113 1.483 -8.161) 8.560 11.171 ( 2.123 1.172 3.017) 3.871 11.213 ( -1.968 -0.278 0.763) 2.129 14.267 ( 2.755 0.155 7.615) 8.099 14.425 ( 2.331 6.808 4.263) 8.364 14.630 ( 0.456 2.014 -9.892) 10.105 14.705 ( 4.244 5.194 -10.037) 12.072 15.598 ( -1.124 0.104 11.653) 11.708 16.022 ( -9.718 -6.688 1.042) 11.842 16.221 ( 3.914 -6.463 -6.590) 10.025 16.332 ( -5.047 -11.765 -4.656) 13.622 16.557 ( 0.636 7.422 10.552) 12.916 16.972 ( 4.106 6.854 -8.755) 11.853 17.795 ( -0.920 -0.877 1.902) 2.287 17.848 ( 0.155 0.064 -0.577) 0.601 ======================= Grid point 124 (41/44) ======================= q-point: (-0.29 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.085 ( -17.725 -0.168 6.674) 18.941 2.348 ( -5.541 -9.855 5.783) 12.699 2.495 ( -0.654 -10.175 0.405) 10.204 2.610 ( -0.345 -4.824 -0.655) 4.880 2.878 ( 6.729 4.015 -2.619) 8.262 2.896 ( 1.187 7.121 -1.819) 7.445 2.972 ( 3.459 -3.046 -0.539) 4.640 3.058 ( 5.086 -2.641 -0.366) 5.743 3.238 ( -2.910 1.715 4.152) 5.353 3.294 ( -1.302 2.376 0.407) 2.740 3.377 ( -5.292 2.083 -1.689) 5.933 3.473 ( 1.130 -5.822 -2.124) 6.299 3.527 ( 1.009 -2.578 10.293) 10.659 3.607 ( -2.561 -0.512 -7.510) 7.951 3.768 ( -7.627 7.586 1.182) 10.822 3.892 ( 6.123 2.793 0.816) 6.779 4.022 ( -6.911 -0.573 6.155) 9.272 4.257 ( 6.008 -6.546 -8.599) 12.365 4.520 ( -2.205 -4.250 1.421) 4.994 4.545 ( -2.373 -4.920 -2.016) 5.822 4.657 ( -6.019 5.889 -4.971) 9.778 4.748 ( 9.609 1.693 2.932) 10.188 4.875 ( -1.207 0.352 0.095) 1.261 4.954 ( 1.461 -0.373 -2.169) 2.641 4.988 ( 0.715 2.662 -2.842) 3.959 5.046 ( 8.415 4.016 2.442) 9.639 5.242 ( -1.425 2.726 1.526) 3.434 5.298 ( 1.705 -1.155 -0.680) 2.169 5.520 ( -2.867 3.757 1.472) 4.950 5.526 ( 3.125 3.417 8.885) 10.019 5.643 ( -0.059 1.627 -10.208) 10.337 5.652 ( 7.284 -1.313 2.219) 7.727 5.815 ( 2.641 6.282 9.802) 11.938 5.986 ( 1.090 2.891 -14.563) 14.888 7.173 ( -9.699 -11.409 -1.697) 15.070 7.205 ( -3.006 -10.125 0.664) 10.582 7.395 ( -4.738 -1.649 10.647) 11.770 7.576 ( 0.141 -3.712 -11.286) 11.881 7.654 ( -2.648 3.827 11.521) 12.425 7.846 ( 2.953 0.733 -10.465) 10.899 8.492 ( -7.727 3.122 -4.659) 9.548 8.531 ( 0.404 -0.024 5.339) 5.355 8.566 ( -0.172 -0.603 2.504) 2.582 8.644 ( 11.431 -5.221 4.775) 13.444 8.951 ( -1.024 6.952 3.181) 7.713 9.064 ( 2.882 0.954 -4.757) 5.644 9.244 ( -0.727 4.293 -3.085) 5.336 9.320 ( 8.259 7.652 -2.989) 11.649 10.181 ( -0.469 -5.248 6.482) 8.353 10.228 ( -2.277 -4.599 -3.527) 6.227 10.472 ( -0.432 4.506 3.939) 6.000 10.563 ( 2.725 2.157 -5.343) 6.374 11.166 ( -4.106 -1.038 1.445) 4.475 11.223 ( 1.935 -0.423 -1.428) 2.442 14.455 ( 5.998 1.149 9.828) 11.571 14.529 ( 0.542 3.408 -10.452) 11.007 14.592 ( 3.070 7.962 6.262) 10.585 14.727 ( 7.442 5.592 -8.478) 12.591 15.714 ( -2.834 -2.006 12.377) 12.854 15.814 ( -8.137 -5.586 -3.823) 10.584 16.088 ( -6.205 -5.127 -6.455) 10.318 16.142 ( 0.044 -9.263 -2.236) 9.529 16.764 ( -1.146 6.055 12.165) 13.637 16.970 ( 6.885 3.732 -10.301) 12.940 17.799 ( -1.330 -0.587 2.398) 2.805 17.833 ( -0.050 -0.636 -1.552) 1.678 ======================= Grid point 130 (42/44) ======================= q-point: (-0.43 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.202 ( 0.000 -10.089 -5.628) 11.553 2.471 ( -0.000 8.750 -2.926) 9.226 2.606 ( -0.000 0.604 2.862) 2.925 2.701 ( -0.000 13.521 4.056) 14.116 2.705 ( 0.000 -5.562 6.501) 8.556 2.761 ( 0.000 -12.006 -5.970) 13.408 3.008 ( 0.000 -7.488 9.936) 12.441 3.054 ( -0.000 3.227 2.588) 4.137 3.131 ( -0.000 2.135 5.218) 5.638 3.342 ( 0.000 -5.718 3.361) 6.633 3.414 ( 0.000 -8.295 -1.603) 8.448 3.481 ( -0.000 -1.134 11.610) 11.665 3.559 ( 0.000 0.709 -4.552) 4.606 3.675 ( -0.000 3.348 -2.534) 4.199 3.747 ( 0.000 -2.165 -15.293) 15.446 3.846 ( -0.000 11.360 -4.219) 12.118 4.167 ( 0.000 -5.921 -8.525) 10.379 4.223 ( -0.000 3.037 4.429) 5.371 4.512 ( 0.000 -5.347 7.488) 9.201 4.590 ( 0.000 -2.251 0.214) 2.261 4.608 ( 0.000 -3.104 -0.403) 3.130 4.770 ( -0.000 5.178 -4.500) 6.860 4.828 ( -0.000 1.409 2.508) 2.877 4.936 ( 0.000 -2.741 -0.973) 2.909 4.995 ( 0.000 -1.907 0.212) 1.919 5.007 ( -0.000 10.008 -3.415) 10.575 5.228 ( -0.000 0.592 -1.158) 1.301 5.279 ( -0.000 4.332 -0.282) 4.341 5.408 ( -0.000 -0.067 15.359) 15.359 5.473 ( 0.000 -2.316 5.020) 5.528 5.593 ( -0.000 3.730 -0.768) 3.808 5.724 ( 0.000 3.071 -9.874) 10.341 5.767 ( -0.000 5.625 11.153) 12.491 5.933 ( 0.000 6.938 -19.642) 20.831 7.268 ( 0.000 -9.549 8.974) 13.103 7.282 ( 0.000 -17.156 9.721) 19.719 7.564 ( 0.000 -3.840 -11.634) 12.251 7.578 ( 0.000 -5.776 -1.081) 5.876 7.695 ( -0.000 2.921 10.372) 10.776 7.768 ( 0.000 1.899 -13.178) 13.314 8.404 ( 0.000 -4.213 6.527) 7.768 8.531 ( -0.000 0.061 6.676) 6.676 8.577 ( 0.000 -0.224 -1.251) 1.271 8.819 ( -0.000 9.574 -8.765) 12.980 8.857 ( -0.000 4.158 -4.294) 5.977 8.953 ( -0.000 10.581 4.653) 11.559 9.180 ( 0.000 -1.667 2.538) 3.036 9.268 ( 0.000 0.431 -6.221) 6.236 10.203 ( 0.000 -4.475 8.665) 9.752 10.263 ( 0.000 -2.980 4.989) 5.811 10.486 ( -0.000 3.197 -7.087) 7.774 10.502 ( -0.000 5.691 -4.910) 7.516 11.183 ( 0.000 -1.550 1.047) 1.870 11.227 ( 0.000 -0.028 -0.278) 0.279 14.357 ( -0.000 0.961 10.105) 10.150 14.543 ( -0.000 7.298 5.986) 9.439 14.565 ( -0.000 5.032 -5.205) 7.239 14.579 ( -0.000 6.789 -12.052) 13.832 15.755 ( -0.000 -1.958 12.803) 12.952 15.921 ( 0.000 -4.462 -14.710) 15.372 16.142 ( 0.000 -11.973 2.785) 12.293 16.240 ( 0.000 -8.319 -0.366) 8.327 16.728 ( -0.000 5.821 8.585) 10.372 16.884 ( -0.000 6.930 -8.991) 11.352 17.820 ( -0.000 -0.387 1.861) 1.900 17.831 ( 0.000 -0.618 -1.589) 1.705 ======================= Grid point 171 (43/44) ======================= q-point: ( 0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.226 ( 0.000 0.000 -3.637) 3.637 2.255 ( 0.000 0.000 -3.327) 3.327 2.609 ( -0.000 -0.000 6.468) 6.468 2.609 ( -0.000 -0.000 6.468) 6.468 2.695 ( 0.000 0.000 1.527) 1.527 2.695 ( -0.000 -0.000 1.527) 1.527 3.085 ( -0.000 -0.000 11.573) 11.573 3.211 ( -0.000 -0.000 7.501) 7.501 3.211 ( -0.000 -0.000 7.501) 7.501 3.350 ( -0.000 -0.000 14.169) 14.169 3.350 ( -0.000 -0.000 14.169) 14.169 3.453 ( 0.000 0.000 -1.118) 1.118 3.527 ( 0.000 0.000 -8.664) 8.664 3.527 ( 0.000 0.000 -8.664) 8.664 3.912 ( 0.000 0.000 -12.603) 12.603 3.912 ( 0.000 0.000 -12.603) 12.603 4.190 ( 0.000 0.000 -2.468) 2.468 4.209 ( -0.000 -0.000 2.175) 2.175 4.595 ( 0.000 0.000 -2.132) 2.132 4.627 ( -0.000 -0.000 1.454) 1.454 4.634 ( -0.000 -0.000 5.223) 5.223 4.634 ( -0.000 -0.000 5.223) 5.223 4.837 ( 0.000 0.000 -4.336) 4.336 4.837 ( 0.000 0.000 -4.336) 4.336 5.070 ( 0.000 0.000 1.388) 1.388 5.070 ( 0.000 -0.000 1.388) 1.388 5.215 ( 0.000 0.000 1.736) 1.736 5.215 ( 0.000 -0.000 1.736) 1.736 5.274 ( -0.000 -0.000 6.915) 6.915 5.274 ( -0.000 -0.000 6.915) 6.915 5.568 ( -0.000 -0.000 1.472) 1.472 5.598 ( -0.000 -0.000 0.204) 0.204 5.936 ( 0.000 0.000 -16.546) 16.546 5.936 ( 0.000 0.000 -16.546) 16.546 7.356 ( -0.000 -0.000 10.522) 10.522 7.356 ( -0.000 -0.000 10.522) 10.522 7.551 ( -0.000 -0.000 11.706) 11.706 7.822 ( 0.000 0.000 -10.321) 10.321 7.822 ( 0.000 0.000 -10.321) 10.321 7.905 ( 0.000 0.000 -7.917) 7.917 8.432 ( -0.000 -0.000 8.107) 8.107 8.462 ( -0.000 -0.000 9.169) 9.169 8.462 ( -0.000 -0.000 9.169) 9.169 8.604 ( -0.000 -0.000 3.257) 3.257 8.787 ( 0.000 0.000 -8.536) 8.536 8.787 ( 0.000 0.000 -8.536) 8.536 9.217 ( 0.000 0.000 -2.567) 2.567 9.480 ( 0.000 0.000 -14.326) 14.326 10.130 ( -0.000 -0.000 10.744) 10.744 10.130 ( -0.000 -0.000 10.744) 10.744 10.546 ( 0.000 0.000 -9.534) 9.534 10.546 ( 0.000 0.000 -9.534) 9.534 11.137 ( -0.000 -0.000 6.263) 6.263 11.236 ( -0.000 -0.000 0.679) 0.679 14.281 ( -0.000 -0.000 5.361) 5.361 14.281 ( -0.000 -0.000 5.361) 5.361 14.601 ( 0.000 0.000 -10.604) 10.604 14.601 ( 0.000 0.000 -10.604) 10.604 15.605 ( -0.000 -0.000 12.811) 12.811 16.228 ( 0.000 0.000 -19.460) 19.460 16.342 ( -0.000 -0.000 11.970) 11.970 16.342 ( -0.000 -0.000 11.970) 11.970 16.692 ( 0.000 0.000 -6.578) 6.578 16.692 ( 0.000 0.000 -6.578) 6.578 17.815 ( -0.000 -0.000 1.023) 1.023 17.843 ( 0.000 0.000 -0.168) 0.168 ======================= Grid point 172 (44/44) ======================= q-point: (-0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.242 ( 0.920 0.531 0.976) 1.443 2.291 ( 7.398 4.271 -1.612) 8.694 2.590 ( -0.198 -0.114 0.946) 0.973 2.623 ( -1.635 -0.944 0.274) 1.907 2.759 ( 2.289 1.321 4.962) 5.622 2.802 ( 3.812 2.201 -1.459) 4.637 3.052 ( -9.765 -5.638 7.481) 13.532 3.259 ( -7.906 -4.565 -6.125) 10.994 3.262 ( -5.213 -3.010 -0.828) 6.076 3.363 ( 0.701 0.405 2.467) 2.596 3.423 ( 2.946 1.701 10.544) 11.079 3.488 ( -1.709 -0.987 4.119) 4.568 3.558 ( 0.609 0.351 17.112) 17.126 3.638 ( 7.657 4.421 -4.547) 9.942 3.693 ( -1.058 -0.611 -12.389) 12.449 3.739 ( -1.773 -1.024 -13.783) 13.934 4.163 ( -2.029 -1.171 2.090) 3.139 4.219 ( 2.713 1.566 -3.921) 5.019 4.610 ( 0.315 0.182 2.452) 2.479 4.612 ( -2.665 -1.538 3.684) 4.800 4.653 ( 0.148 0.085 -0.060) 0.181 4.704 ( -2.587 -1.494 -4.577) 5.466 4.799 ( 5.244 3.027 3.577) 7.033 4.848 ( 4.138 2.389 -4.273) 6.410 5.002 ( -6.009 -3.469 3.360) 7.710 5.079 ( -3.628 -2.095 -5.539) 6.945 5.169 ( 2.751 1.588 3.331) 4.602 5.227 ( 3.707 2.140 -4.423) 6.155 5.429 ( 0.215 0.124 15.855) 15.857 5.540 ( -0.257 -0.148 6.807) 6.813 5.583 ( 3.691 2.131 12.695) 13.391 5.621 ( 1.990 1.149 -2.618) 3.484 5.654 ( -1.687 -0.974 -15.821) 15.940 5.832 ( 6.654 3.842 -17.687) 19.284 7.435 ( -3.978 -2.296 13.340) 14.109 7.538 ( -9.162 -5.289 -1.006) 10.627 7.550 ( 0.880 0.508 11.428) 11.473 7.659 ( -7.006 -4.045 -9.051) 12.140 7.674 ( -1.866 -1.077 -3.271) 3.917 7.782 ( 1.403 0.810 -10.493) 10.617 8.523 ( -0.078 -0.045 6.444) 6.445 8.578 ( 3.381 1.952 9.241) 10.032 8.583 ( -4.554 -2.629 -7.049) 8.794 8.591 ( -0.842 -0.486 -1.230) 1.568 8.678 ( 5.568 3.215 7.738) 10.061 8.851 ( 10.753 6.208 -8.951) 15.306 9.211 ( -1.159 -0.669 3.867) 4.092 9.301 ( -2.087 -1.205 -10.461) 10.735 10.266 ( -0.676 -0.390 11.765) 11.791 10.293 ( 1.490 0.860 9.491) 9.645 10.399 ( -0.717 -0.414 -9.042) 9.080 10.450 ( 3.006 1.736 -11.359) 11.878 11.202 ( 0.462 0.267 3.242) 3.285 11.223 ( -1.036 -0.598 -1.090) 1.619 14.367 ( 1.838 1.061 9.621) 9.852 14.411 ( 3.287 1.898 6.877) 7.854 14.473 ( 0.497 0.287 -10.811) 10.826 14.528 ( 4.527 2.614 -8.982) 10.392 15.773 ( -1.025 -0.592 15.776) 15.820 15.976 ( -2.236 -1.291 -16.669) 16.867 16.323 ( -8.596 -4.963 6.826) 12.047 16.423 ( -9.034 -5.216 -6.820) 12.463 16.612 ( 5.826 3.364 12.187) 13.921 16.754 ( 7.648 4.416 -9.999) 13.341 17.823 ( -0.448 -0.259 1.263) 1.365 17.838 ( 0.069 0.040 -0.882) 0.885 =================== 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 3/22638 10.0 3487.717 3487.717 4175.270 -0.000 -0.000 -0.000 3/22638 20.0 481.521 481.521 619.504 -0.000 -0.000 -0.000 3/22638 30.0 133.789 133.789 171.346 -0.000 -0.000 -0.000 3/22638 40.0 59.749 59.749 75.752 -0.000 -0.000 -0.000 3/22638 50.0 34.780 34.780 43.758 -0.000 -0.000 -0.000 3/22638 60.0 23.497 23.497 29.402 -0.000 -0.000 -0.000 3/22638 70.0 17.391 17.391 21.674 -0.000 -0.000 -0.000 3/22638 80.0 13.675 13.675 16.992 -0.000 -0.000 -0.000 3/22638 90.0 11.219 11.219 13.908 -0.000 -0.000 -0.000 3/22638 100.0 9.495 9.495 11.751 -0.000 -0.000 -0.000 3/22638 110.0 8.227 8.227 10.168 -0.000 -0.000 -0.000 3/22638 120.0 7.258 7.258 8.963 -0.000 -0.000 -0.000 3/22638 130.0 6.497 6.497 8.018 -0.000 -0.000 -0.000 3/22638 140.0 5.883 5.883 7.258 -0.000 -0.000 -0.000 3/22638 150.0 5.379 5.379 6.635 -0.000 -0.000 -0.000 3/22638 160.0 4.956 4.956 6.115 -0.000 -0.000 -0.000 3/22638 170.0 4.598 4.598 5.674 -0.000 -0.000 -0.000 3/22638 180.0 4.290 4.290 5.295 -0.000 -0.000 -0.000 3/22638 190.0 4.022 4.022 4.966 -0.000 -0.000 -0.000 3/22638 200.0 3.787 3.787 4.678 -0.000 -0.000 -0.000 3/22638 210.0 3.579 3.579 4.423 -0.000 -0.000 -0.000 3/22638 220.0 3.393 3.393 4.196 -0.000 -0.000 -0.000 3/22638 230.0 3.227 3.227 3.993 -0.000 -0.000 -0.000 3/22638 240.0 3.077 3.077 3.809 -0.000 -0.000 -0.000 3/22638 250.0 2.940 2.940 3.642 -0.000 -0.000 -0.000 3/22638 260.0 2.816 2.816 3.489 -0.000 -0.000 -0.000 3/22638 270.0 2.702 2.702 3.350 -0.000 -0.000 -0.000 3/22638 280.0 2.598 2.598 3.222 -0.000 -0.000 -0.000 3/22638 290.0 2.501 2.501 3.103 -0.000 -0.000 -0.000 3/22638 300.0 2.411 2.411 2.994 -0.000 -0.000 -0.000 3/22638 310.0 2.328 2.328 2.892 -0.000 -0.000 -0.000 3/22638 320.0 2.251 2.251 2.797 -0.000 -0.000 -0.000 3/22638 330.0 2.179 2.179 2.708 -0.000 -0.000 -0.000 3/22638 340.0 2.111 2.111 2.625 -0.000 -0.000 -0.000 3/22638 350.0 2.047 2.047 2.547 -0.000 -0.000 -0.000 3/22638 360.0 1.988 1.988 2.473 -0.000 -0.000 -0.000 3/22638 370.0 1.932 1.932 2.404 -0.000 -0.000 -0.000 3/22638 380.0 1.878 1.878 2.339 -0.000 -0.000 -0.000 3/22638 390.0 1.828 1.828 2.277 -0.000 -0.000 -0.000 3/22638 400.0 1.781 1.781 2.218 -0.000 -0.000 -0.000 3/22638 410.0 1.736 1.736 2.163 -0.000 -0.000 -0.000 3/22638 420.0 1.693 1.693 2.110 -0.000 -0.000 -0.000 3/22638 430.0 1.652 1.652 2.060 -0.000 -0.000 -0.000 3/22638 440.0 1.613 1.613 2.012 -0.000 -0.000 -0.000 3/22638 450.0 1.576 1.576 1.966 -0.000 -0.000 -0.000 3/22638 460.0 1.541 1.541 1.922 -0.000 -0.000 -0.000 3/22638 470.0 1.508 1.508 1.881 -0.000 -0.000 -0.000 3/22638 480.0 1.475 1.475 1.841 -0.000 -0.000 -0.000 3/22638 490.0 1.444 1.444 1.803 -0.000 -0.000 -0.000 3/22638 500.0 1.415 1.415 1.766 -0.000 -0.000 -0.000 3/22638 510.0 1.386 1.386 1.731 -0.000 -0.000 -0.000 3/22638 520.0 1.359 1.359 1.697 -0.000 -0.000 -0.000 3/22638 530.0 1.333 1.333 1.665 -0.000 -0.000 -0.000 3/22638 540.0 1.308 1.308 1.633 -0.000 -0.000 -0.000 3/22638 550.0 1.284 1.284 1.603 -0.000 -0.000 -0.000 3/22638 560.0 1.260 1.260 1.574 -0.000 -0.000 -0.000 3/22638 570.0 1.238 1.238 1.546 -0.000 -0.000 -0.000 3/22638 580.0 1.216 1.216 1.519 -0.000 -0.000 -0.000 3/22638 590.0 1.195 1.195 1.493 -0.000 -0.000 -0.000 3/22638 600.0 1.175 1.175 1.468 -0.000 -0.000 -0.000 3/22638 610.0 1.155 1.155 1.444 -0.000 -0.000 -0.000 3/22638 620.0 1.136 1.136 1.420 -0.000 -0.000 -0.000 3/22638 630.0 1.118 1.118 1.398 -0.000 -0.000 -0.000 3/22638 640.0 1.100 1.100 1.376 -0.000 -0.000 -0.000 3/22638 650.0 1.083 1.083 1.354 -0.000 -0.000 -0.000 3/22638 660.0 1.066 1.066 1.334 -0.000 -0.000 -0.000 3/22638 670.0 1.050 1.050 1.314 -0.000 -0.000 -0.000 3/22638 680.0 1.035 1.035 1.294 -0.000 -0.000 -0.000 3/22638 690.0 1.020 1.020 1.275 -0.000 -0.000 -0.000 3/22638 700.0 1.005 1.005 1.257 -0.000 -0.000 -0.000 3/22638 710.0 0.990 0.990 1.239 -0.000 -0.000 -0.000 3/22638 720.0 0.977 0.977 1.222 -0.000 -0.000 -0.000 3/22638 730.0 0.963 0.963 1.205 -0.000 -0.000 -0.000 3/22638 740.0 0.950 0.950 1.189 -0.000 -0.000 -0.000 3/22638 750.0 0.937 0.937 1.173 -0.000 -0.000 -0.000 3/22638 760.0 0.925 0.925 1.157 -0.000 -0.000 -0.000 3/22638 770.0 0.913 0.913 1.142 -0.000 -0.000 -0.000 3/22638 780.0 0.901 0.901 1.127 -0.000 -0.000 -0.000 3/22638 790.0 0.889 0.889 1.113 -0.000 -0.000 -0.000 3/22638 800.0 0.878 0.878 1.099 -0.000 -0.000 -0.000 3/22638 810.0 0.867 0.867 1.085 -0.000 -0.000 -0.000 3/22638 820.0 0.856 0.856 1.072 -0.000 -0.000 -0.000 3/22638 830.0 0.846 0.846 1.059 -0.000 -0.000 -0.000 3/22638 840.0 0.836 0.836 1.046 -0.000 -0.000 -0.000 3/22638 850.0 0.826 0.826 1.034 -0.000 -0.000 -0.000 3/22638 860.0 0.816 0.816 1.022 -0.000 -0.000 -0.000 3/22638 870.0 0.807 0.807 1.010 -0.000 -0.000 -0.000 3/22638 880.0 0.798 0.798 0.999 -0.000 -0.000 -0.000 3/22638 890.0 0.789 0.789 0.987 -0.000 -0.000 -0.000 3/22638 900.0 0.780 0.780 0.976 -0.000 -0.000 -0.000 3/22638 910.0 0.771 0.771 0.966 -0.000 -0.000 -0.000 3/22638 920.0 0.763 0.763 0.955 -0.000 -0.000 -0.000 3/22638 930.0 0.754 0.754 0.945 -0.000 -0.000 -0.000 3/22638 940.0 0.746 0.746 0.935 -0.000 -0.000 -0.000 3/22638 950.0 0.738 0.738 0.925 -0.000 -0.000 -0.000 3/22638 960.0 0.731 0.731 0.915 -0.000 -0.000 -0.000 3/22638 970.0 0.723 0.723 0.906 -0.000 -0.000 -0.000 3/22638 980.0 0.716 0.716 0.896 -0.000 -0.000 -0.000 3/22638 990.0 0.708 0.708 0.887 -0.000 -0.000 -0.000 3/22638 1000.0 0.701 0.701 0.878 -0.000 -0.000 -0.000 3/22638 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 12:16:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|