----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:37:49]------------------------- 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 4.298690054104143 2.481849859899789 3.884773426666662 b -4.298690054104134 2.481849859899789 3.884773426666662 c 0.000000000000004 -4.963699719799584 3.884773426666662 Atomic positions (fractional): *1 B 0.61705243966713 0.61705243966713 0.61705243966713 10.811 2 B 0.38294756033287 0.38294756033288 0.38294756033287 10.811 3 B 0.11705243966713 0.11705243966713 0.11705243966713 10.811 4 B 0.88294756033287 0.88294756033287 0.88294756033288 10.811 *5 O 0.28244004983344 0.10144176070192 0.96038077354617 15.999 6 O 0.96038077354617 0.28244004983344 0.10144176070192 15.999 7 O 0.10144176070191 0.96038077354617 0.28244004983344 15.999 8 O 0.39855823929808 0.21755995016656 0.53961922645383 15.999 9 O 0.21755995016656 0.53961922645383 0.39855823929809 15.999 10 O 0.53961922645383 0.39855823929809 0.21755995016656 15.999 11 O 0.03961922645383 0.71755995016656 0.89855823929809 15.999 12 O 0.71755995016656 0.89855823929809 0.03961922645383 15.999 13 O 0.89855823929809 0.03961922645383 0.71755995016656 15.999 14 O 0.78244004983344 0.46038077354617 0.60144176070191 15.999 15 O 0.46038077354617 0.60144176070192 0.78244004983344 15.999 16 O 0.60144176070191 0.78244004983344 0.46038077354617 15.999 *17 Ca 0.25000000000000 0.89108962943517 0.60891037056483 40.078 18 Ca 0.60891037056483 0.25000000000000 0.89108962943517 40.078 19 Ca 0.89108962943517 0.60891037056483 0.25000000000000 40.078 20 Ca 0.75000000000000 0.10891037056483 0.39108962943517 40.078 21 Ca 0.39108962943517 0.75000000000000 0.10891037056483 40.078 22 Ca 0.10891037056483 0.39108962943517 0.75000000000000 40.078 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.597380108208277 0.000000000000000 0.000000000000000 b -4.298690054104139 7.445549579699374 0.000000000000000 c 0.000000000000000 0.000000000000000 11.654320280000000 Atomic positions (fractional): *1 B 0.66666666666667 0.33333333333333 0.95038577300046 10.811 > 1 2 B 0.66666666666667 0.33333333333333 0.71628089366621 10.811 > 2 3 B 0.66666666666667 0.33333333333333 0.45038577300046 10.811 > 3 4 B 0.66666666666667 0.33333333333333 0.21628089366621 10.811 > 4 5 B 0.33333333333333 0.66666666666667 0.28371910633379 10.811 > 1 6 B 0.33333333333333 0.66666666666667 0.04961422699954 10.811 > 2 7 B 0.33333333333333 0.66666666666667 0.78371910633379 10.811 > 3 8 B 0.33333333333333 0.66666666666667 0.54961422699954 10.811 > 4 9 B 0.00000000000000 0.00000000000000 0.61705243966712 10.811 > 1 10 B 0.00000000000000 0.00000000000000 0.38294756033288 10.811 > 2 11 B 0.00000000000000 0.00000000000000 0.11705243966713 10.811 > 3 12 B 0.00000000000000 0.00000000000000 0.88294756033288 10.811 > 4 *13 O 0.50101918847293 0.82104008781434 0.78142086136051 15.999 > 5 14 O 0.17895991218566 0.67997910065859 0.78142086136051 15.999 > 6 15 O 0.32002089934141 0.49898081152707 0.78142086136051 15.999 > 7 16 O 0.67997910065859 0.17895991218566 0.71857913863949 15.999 > 8 17 O 0.49898081152707 0.32002089934141 0.71857913863949 15.999 > 9 18 O 0.82104008781434 0.50101918847293 0.71857913863949 15.999 > 10 19 O 0.15437342114767 0.98668756600807 0.88524580530616 15.999 > 11 20 O 0.83231414486040 0.84562657885233 0.88524580530616 15.999 > 12 21 O 0.01331243399193 0.16768585513960 0.88524580530616 15.999 > 13 22 O 0.83435252180626 0.34664576732526 0.94808752802717 15.999 > 14 23 O 0.51229324551899 0.16564747819373 0.94808752802717 15.999 > 15 24 O 0.65335423267474 0.48770675448101 0.94808752802717 15.999 > 16 25 O 0.16768585513960 0.15437342114767 0.11475419469384 15.999 > 5 26 O 0.84562657885233 0.01331243399193 0.11475419469384 15.999 > 6 27 O 0.98668756600807 0.83231414486040 0.11475419469384 15.999 > 7 28 O 0.34664576732526 0.51229324551899 0.05191247197283 15.999 > 8 29 O 0.16564747819373 0.65335423267474 0.05191247197283 15.999 > 9 30 O 0.48770675448101 0.83435252180626 0.05191247197283 15.999 > 10 31 O 0.82104008781434 0.32002089934141 0.21857913863949 15.999 > 11 32 O 0.49898081152707 0.17895991218566 0.21857913863949 15.999 > 12 33 O 0.67997910065859 0.50101918847293 0.21857913863949 15.999 > 13 34 O 0.50101918847293 0.67997910065859 0.28142086136051 15.999 > 14 35 O 0.17895991218566 0.49898081152707 0.28142086136051 15.999 > 15 36 O 0.32002089934141 0.82104008781434 0.28142086136051 15.999 > 16 37 O 0.83435252180626 0.48770675448101 0.44808752802717 15.999 > 5 38 O 0.51229324551899 0.34664576732526 0.44808752802717 15.999 > 6 39 O 0.65335423267474 0.16564747819373 0.44808752802717 15.999 > 7 40 O 0.01331243399193 0.84562657885233 0.38524580530616 15.999 > 8 41 O 0.83231414486040 0.98668756600807 0.38524580530616 15.999 > 9 42 O 0.15437342114767 0.16768585513960 0.38524580530616 15.999 > 10 43 O 0.48770675448101 0.65335423267474 0.55191247197283 15.999 > 11 44 O 0.16564747819373 0.51229324551899 0.55191247197283 15.999 > 12 45 O 0.34664576732526 0.83435252180626 0.55191247197283 15.999 > 13 46 O 0.16768585513960 0.01331243399193 0.61475419469384 15.999 > 14 47 O 0.84562657885233 0.83231414486040 0.61475419469384 15.999 > 15 48 O 0.98668756600807 0.15437342114767 0.61475419469384 15.999 > 16 *49 Ca 0.33333333333333 0.30775629610184 0.91666666666667 40.078 > 17 50 Ca 0.69224370389816 0.02557703723150 0.91666666666667 40.078 > 18 51 Ca 0.97442296276850 0.66666666666667 0.91666666666667 40.078 > 19 52 Ca 0.00000000000000 0.35891037056483 0.75000000000000 40.078 > 20 53 Ca 0.64108962943517 0.64108962943517 0.75000000000000 40.078 > 21 54 Ca 0.35891037056483 0.00000000000000 0.75000000000000 40.078 > 22 55 Ca 0.00000000000000 0.64108962943517 0.25000000000000 40.078 > 17 56 Ca 0.35891037056483 0.35891037056483 0.25000000000000 40.078 > 18 57 Ca 0.64108962943517 0.00000000000000 0.25000000000000 40.078 > 19 58 Ca 0.66666666666667 0.69224370389816 0.08333333333333 40.078 > 20 59 Ca 0.30775629610184 0.97442296276850 0.08333333333333 40.078 > 21 60 Ca 0.02557703723150 0.33333333333333 0.08333333333333 40.078 > 22 61 Ca 0.66666666666667 0.97442296276850 0.58333333333333 40.078 > 17 62 Ca 0.02557703723150 0.69224370389816 0.58333333333333 40.078 > 18 63 Ca 0.30775629610184 0.33333333333333 0.58333333333333 40.078 > 19 64 Ca 0.33333333333333 0.02557703723150 0.41666666666667 40.078 > 20 65 Ca 0.97442296276850 0.30775629610184 0.41666666666667 40.078 > 21 66 Ca 0.69224370389816 0.66666666666667 0.41666666666667 40.078 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.597380108208277 0.000000000000000 0.000000000000000 b -4.298690054104139 7.445549579699374 0.000000000000000 c 0.000000000000000 0.000000000000000 11.654320280000000 Atomic positions (fractional): *1 B 0.66666666666667 0.33333333333333 0.95038577300046 10.811 > 1 2 B 0.66666666666667 0.33333333333333 0.71628089366621 10.811 > 2 3 B 0.66666666666667 0.33333333333333 0.45038577300046 10.811 > 3 4 B 0.66666666666667 0.33333333333333 0.21628089366621 10.811 > 4 5 B 0.33333333333333 0.66666666666667 0.28371910633379 10.811 > 1 6 B 0.33333333333333 0.66666666666667 0.04961422699954 10.811 > 2 7 B 0.33333333333333 0.66666666666667 0.78371910633379 10.811 > 3 8 B 0.33333333333333 0.66666666666667 0.54961422699954 10.811 > 4 9 B 0.00000000000000 0.00000000000000 0.61705243966712 10.811 > 1 10 B 0.00000000000000 0.00000000000000 0.38294756033288 10.811 > 2 11 B 0.00000000000000 0.00000000000000 0.11705243966713 10.811 > 3 12 B 0.00000000000000 0.00000000000000 0.88294756033288 10.811 > 4 *13 O 0.50101918847293 0.82104008781434 0.78142086136051 15.999 > 5 14 O 0.17895991218566 0.67997910065859 0.78142086136051 15.999 > 6 15 O 0.32002089934141 0.49898081152707 0.78142086136051 15.999 > 7 16 O 0.67997910065859 0.17895991218566 0.71857913863949 15.999 > 8 17 O 0.49898081152707 0.32002089934141 0.71857913863949 15.999 > 9 18 O 0.82104008781434 0.50101918847293 0.71857913863949 15.999 > 10 19 O 0.15437342114767 0.98668756600807 0.88524580530616 15.999 > 11 20 O 0.83231414486040 0.84562657885233 0.88524580530616 15.999 > 12 21 O 0.01331243399193 0.16768585513960 0.88524580530616 15.999 > 13 22 O 0.83435252180626 0.34664576732526 0.94808752802717 15.999 > 14 23 O 0.51229324551899 0.16564747819373 0.94808752802717 15.999 > 15 24 O 0.65335423267474 0.48770675448101 0.94808752802717 15.999 > 16 25 O 0.16768585513960 0.15437342114767 0.11475419469384 15.999 > 5 26 O 0.84562657885233 0.01331243399193 0.11475419469384 15.999 > 6 27 O 0.98668756600807 0.83231414486040 0.11475419469384 15.999 > 7 28 O 0.34664576732526 0.51229324551899 0.05191247197283 15.999 > 8 29 O 0.16564747819373 0.65335423267474 0.05191247197283 15.999 > 9 30 O 0.48770675448101 0.83435252180626 0.05191247197283 15.999 > 10 31 O 0.82104008781434 0.32002089934141 0.21857913863949 15.999 > 11 32 O 0.49898081152707 0.17895991218566 0.21857913863949 15.999 > 12 33 O 0.67997910065859 0.50101918847293 0.21857913863949 15.999 > 13 34 O 0.50101918847293 0.67997910065859 0.28142086136051 15.999 > 14 35 O 0.17895991218566 0.49898081152707 0.28142086136051 15.999 > 15 36 O 0.32002089934141 0.82104008781434 0.28142086136051 15.999 > 16 37 O 0.83435252180626 0.48770675448101 0.44808752802717 15.999 > 5 38 O 0.51229324551899 0.34664576732526 0.44808752802717 15.999 > 6 39 O 0.65335423267474 0.16564747819373 0.44808752802717 15.999 > 7 40 O 0.01331243399193 0.84562657885233 0.38524580530616 15.999 > 8 41 O 0.83231414486040 0.98668756600807 0.38524580530616 15.999 > 9 42 O 0.15437342114767 0.16768585513960 0.38524580530616 15.999 > 10 43 O 0.48770675448101 0.65335423267474 0.55191247197283 15.999 > 11 44 O 0.16564747819373 0.51229324551899 0.55191247197283 15.999 > 12 45 O 0.34664576732526 0.83435252180626 0.55191247197283 15.999 > 13 46 O 0.16768585513960 0.01331243399193 0.61475419469384 15.999 > 14 47 O 0.84562657885233 0.83231414486040 0.61475419469384 15.999 > 15 48 O 0.98668756600807 0.15437342114767 0.61475419469384 15.999 > 16 *49 Ca 0.33333333333333 0.30775629610184 0.91666666666667 40.078 > 17 50 Ca 0.69224370389816 0.02557703723150 0.91666666666667 40.078 > 18 51 Ca 0.97442296276850 0.66666666666667 0.91666666666667 40.078 > 19 52 Ca 0.00000000000000 0.35891037056483 0.75000000000000 40.078 > 20 53 Ca 0.64108962943517 0.64108962943517 0.75000000000000 40.078 > 21 54 Ca 0.35891037056483 0.00000000000000 0.75000000000000 40.078 > 22 55 Ca 0.00000000000000 0.64108962943517 0.25000000000000 40.078 > 17 56 Ca 0.35891037056483 0.35891037056483 0.25000000000000 40.078 > 18 57 Ca 0.64108962943517 0.00000000000000 0.25000000000000 40.078 > 19 58 Ca 0.66666666666667 0.69224370389816 0.08333333333333 40.078 > 20 59 Ca 0.30775629610184 0.97442296276850 0.08333333333333 40.078 > 21 60 Ca 0.02557703723150 0.33333333333333 0.08333333333333 40.078 > 22 61 Ca 0.66666666666667 0.97442296276850 0.58333333333333 40.078 > 17 62 Ca 0.02557703723150 0.69224370389816 0.58333333333333 40.078 > 18 63 Ca 0.30775629610184 0.33333333333333 0.58333333333333 40.078 > 19 64 Ca 0.33333333333333 0.02557703723150 0.41666666666667 40.078 > 20 65 Ca 0.97442296276850 0.30775629610184 0.41666666666667 40.078 > 21 66 Ca 0.69224370389816 0.66666666666667 0.41666666666667 40.078 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4150791 0.0000000 0.0000000 0.0000000 3.4150791 0.0000000 0.0000000 0.0000000 2.9521449 -------------------------- Born effective charges -------------------------- 1 B 2.6134471 0.0112555 -0.0000000 -0.0112555 2.6134471 0.0000000 -0.0000000 -0.0000000 0.7327698 2 B 2.6134471 0.0112555 -0.0000000 -0.0112555 2.6134471 0.0000000 -0.0000000 -0.0000000 0.7327698 3 B 2.6134471 -0.0112555 -0.0000000 0.0112555 2.6134471 0.0000000 -0.0000000 -0.0000000 0.7327698 4 B 2.6134471 -0.0112555 -0.0000000 0.0112555 2.6134471 0.0000000 -0.0000000 -0.0000000 0.7327698 5 O -1.9558825 -0.3294591 -0.0622379 -0.3469862 -2.3328070 -0.1231641 -0.0628684 -0.1147417 -1.3411188 6 O -2.5314853 0.0146618 0.1377822 -0.0028653 -1.7572042 0.0076824 0.1308035 0.0029252 -1.3411188 7 O -1.9456665 0.3410879 -0.0755443 0.3235609 -2.3430231 0.1154817 -0.0679351 0.1118165 -1.3411188 8 O -1.9558825 0.3294591 0.0622379 0.3469862 -2.3328070 -0.1231641 0.0628684 -0.1147417 -1.3411188 9 O -2.5314853 -0.0146618 -0.1377822 0.0028653 -1.7572042 0.0076824 -0.1308035 0.0029252 -1.3411188 10 O -1.9456665 -0.3410879 0.0755443 -0.3235609 -2.3430231 0.1154817 0.0679351 0.1118165 -1.3411188 11 O -2.5314853 0.0146618 0.1377822 -0.0028653 -1.7572042 0.0076824 0.1308035 0.0029252 -1.3411188 12 O -1.9558825 -0.3294591 -0.0622379 -0.3469862 -2.3328070 -0.1231641 -0.0628684 -0.1147417 -1.3411188 13 O -1.9456665 0.3410879 -0.0755443 0.3235609 -2.3430231 0.1154817 -0.0679351 0.1118165 -1.3411188 14 O -2.5314853 -0.0146618 -0.1377822 0.0028653 -1.7572042 0.0076824 -0.1308035 0.0029252 -1.3411188 15 O -1.9456665 -0.3410879 0.0755443 -0.3235609 -2.3430231 0.1154817 0.0679351 0.1118165 -1.3411188 16 O -1.9558825 0.3294591 0.0622379 0.3469862 -2.3328070 -0.1231641 0.0628684 -0.1147417 -1.3411188 17 Ca 2.5659365 0.0338530 -0.0805850 0.0338530 2.5268464 -0.0465258 -0.0333264 -0.0192410 2.1937243 18 Ca 2.5659365 -0.0338530 0.0805850 -0.0338530 2.5268464 -0.0465258 0.0333264 -0.0192410 2.1937243 19 Ca 2.5073014 0.0000000 0.0000000 0.0000000 2.5854816 0.0930515 -0.0000000 0.0384821 2.1937243 20 Ca 2.5659365 0.0338530 -0.0805850 0.0338530 2.5268464 -0.0465258 -0.0333264 -0.0192410 2.1937243 21 Ca 2.5659365 -0.0338530 0.0805850 -0.0338530 2.5268464 -0.0465258 0.0333264 -0.0192410 2.1937243 22 Ca 2.5073014 0.0000000 0.0000000 0.0000000 2.5854816 0.0930515 -0.0000000 0.0384821 2.1937243 ---------------------------------------------------------------------------- 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: 8265/8265 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 589 Number of blocks in projector: 292 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: 274 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 81 Use standard eigh solver. Tree of FC basis block matrices: - (589, 572), data: False |-- (81, 78), data: True |-- (234, 228), data: True |-- (274, 266), data: True ----- Solver_atoms: 1 -- 66 / 66 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 240 - Time: 0.316 Solver_block: 200 / 240 - Time: 0.318 Solver_block: 240 / 240 - Time: 0.144 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.790 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 198/198 Permutation basis: 8265/8265 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 589 Number of blocks in projector: 292 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: 274 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 81 Use standard eigh solver. Tree of FC basis block matrices: - (589, 572), data: False |-- (81, 78), data: True |-- (234, 228), data: True |-- (274, 266), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:37:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:37:56]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [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 4.298690054104143 2.481849859899789 3.884773426666662 b -4.298690054104134 2.481849859899789 3.884773426666662 c 0.000000000000004 -4.963699719799584 3.884773426666662 Atomic positions (fractional): 1 B 0.61705243966713 0.61705243966713 0.61705243966713 10.811 2 B 0.38294756033287 0.38294756033288 0.38294756033287 10.811 3 B 0.11705243966713 0.11705243966713 0.11705243966713 10.811 4 B 0.88294756033287 0.88294756033287 0.88294756033288 10.811 5 O 0.28244004983344 0.10144176070192 0.96038077354617 15.999 6 O 0.96038077354617 0.28244004983344 0.10144176070192 15.999 7 O 0.10144176070191 0.96038077354617 0.28244004983344 15.999 8 O 0.39855823929808 0.21755995016656 0.53961922645383 15.999 9 O 0.21755995016656 0.53961922645383 0.39855823929809 15.999 10 O 0.53961922645383 0.39855823929809 0.21755995016656 15.999 11 O 0.03961922645383 0.71755995016656 0.89855823929809 15.999 12 O 0.71755995016656 0.89855823929809 0.03961922645383 15.999 13 O 0.89855823929809 0.03961922645383 0.71755995016656 15.999 14 O 0.78244004983344 0.46038077354617 0.60144176070191 15.999 15 O 0.46038077354617 0.60144176070192 0.78244004983344 15.999 16 O 0.60144176070191 0.78244004983344 0.46038077354617 15.999 17 Ca 0.25000000000000 0.89108962943517 0.60891037056483 40.078 18 Ca 0.60891037056483 0.25000000000000 0.89108962943517 40.078 19 Ca 0.89108962943517 0.60891037056483 0.25000000000000 40.078 20 Ca 0.75000000000000 0.10891037056483 0.39108962943517 40.078 21 Ca 0.39108962943517 0.75000000000000 0.10891037056483 40.078 22 Ca 0.10891037056483 0.39108962943517 0.75000000000000 40.078 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.597380108208277 0.000000000000000 0.000000000000000 b -4.298690054104139 7.445549579699374 0.000000000000000 c 0.000000000000000 0.000000000000000 11.654320280000000 Atomic positions (fractional): 1 B 0.66666666666667 0.33333333333333 0.95038577300046 10.811 > 1 2 B 0.66666666666667 0.33333333333333 0.71628089366621 10.811 > 2 3 B 0.66666666666667 0.33333333333333 0.45038577300046 10.811 > 3 4 B 0.66666666666667 0.33333333333333 0.21628089366621 10.811 > 4 5 B 0.33333333333333 0.66666666666667 0.28371910633379 10.811 > 1 6 B 0.33333333333333 0.66666666666667 0.04961422699954 10.811 > 2 7 B 0.33333333333333 0.66666666666667 0.78371910633379 10.811 > 3 8 B 0.33333333333333 0.66666666666667 0.54961422699954 10.811 > 4 9 B 0.00000000000000 0.00000000000000 0.61705243966712 10.811 > 1 10 B 0.00000000000000 0.00000000000000 0.38294756033288 10.811 > 2 11 B 0.00000000000000 0.00000000000000 0.11705243966713 10.811 > 3 12 B 0.00000000000000 0.00000000000000 0.88294756033288 10.811 > 4 13 O 0.50101918847293 0.82104008781434 0.78142086136051 15.999 > 13 14 O 0.17895991218566 0.67997910065859 0.78142086136051 15.999 > 14 15 O 0.32002089934141 0.49898081152707 0.78142086136051 15.999 > 15 16 O 0.67997910065859 0.17895991218566 0.71857913863949 15.999 > 16 17 O 0.49898081152707 0.32002089934141 0.71857913863949 15.999 > 17 18 O 0.82104008781434 0.50101918847293 0.71857913863949 15.999 > 18 19 O 0.15437342114767 0.98668756600807 0.88524580530616 15.999 > 19 20 O 0.83231414486040 0.84562657885233 0.88524580530616 15.999 > 20 21 O 0.01331243399193 0.16768585513960 0.88524580530616 15.999 > 21 22 O 0.83435252180626 0.34664576732526 0.94808752802717 15.999 > 22 23 O 0.51229324551899 0.16564747819373 0.94808752802717 15.999 > 23 24 O 0.65335423267474 0.48770675448101 0.94808752802717 15.999 > 24 25 O 0.16768585513960 0.15437342114767 0.11475419469384 15.999 > 13 26 O 0.84562657885233 0.01331243399193 0.11475419469384 15.999 > 14 27 O 0.98668756600807 0.83231414486040 0.11475419469384 15.999 > 15 28 O 0.34664576732526 0.51229324551899 0.05191247197283 15.999 > 16 29 O 0.16564747819373 0.65335423267474 0.05191247197283 15.999 > 17 30 O 0.48770675448101 0.83435252180626 0.05191247197283 15.999 > 18 31 O 0.82104008781434 0.32002089934141 0.21857913863949 15.999 > 19 32 O 0.49898081152707 0.17895991218566 0.21857913863949 15.999 > 20 33 O 0.67997910065859 0.50101918847293 0.21857913863949 15.999 > 21 34 O 0.50101918847293 0.67997910065859 0.28142086136051 15.999 > 22 35 O 0.17895991218566 0.49898081152707 0.28142086136051 15.999 > 23 36 O 0.32002089934141 0.82104008781434 0.28142086136051 15.999 > 24 37 O 0.83435252180626 0.48770675448101 0.44808752802717 15.999 > 13 38 O 0.51229324551899 0.34664576732526 0.44808752802717 15.999 > 14 39 O 0.65335423267474 0.16564747819373 0.44808752802717 15.999 > 15 40 O 0.01331243399193 0.84562657885233 0.38524580530616 15.999 > 16 41 O 0.83231414486040 0.98668756600807 0.38524580530616 15.999 > 17 42 O 0.15437342114767 0.16768585513960 0.38524580530616 15.999 > 18 43 O 0.48770675448101 0.65335423267474 0.55191247197283 15.999 > 19 44 O 0.16564747819373 0.51229324551899 0.55191247197283 15.999 > 20 45 O 0.34664576732526 0.83435252180626 0.55191247197283 15.999 > 21 46 O 0.16768585513960 0.01331243399193 0.61475419469384 15.999 > 22 47 O 0.84562657885233 0.83231414486040 0.61475419469384 15.999 > 23 48 O 0.98668756600807 0.15437342114767 0.61475419469384 15.999 > 24 49 Ca 0.33333333333333 0.30775629610184 0.91666666666667 40.078 > 49 50 Ca 0.69224370389816 0.02557703723150 0.91666666666667 40.078 > 50 51 Ca 0.97442296276850 0.66666666666667 0.91666666666667 40.078 > 51 52 Ca 0.00000000000000 0.35891037056483 0.75000000000000 40.078 > 52 53 Ca 0.64108962943517 0.64108962943517 0.75000000000000 40.078 > 53 54 Ca 0.35891037056483 0.00000000000000 0.75000000000000 40.078 > 54 55 Ca 0.00000000000000 0.64108962943517 0.25000000000000 40.078 > 49 56 Ca 0.35891037056483 0.35891037056483 0.25000000000000 40.078 > 50 57 Ca 0.64108962943517 0.00000000000000 0.25000000000000 40.078 > 51 58 Ca 0.66666666666667 0.69224370389816 0.08333333333333 40.078 > 52 59 Ca 0.30775629610184 0.97442296276850 0.08333333333333 40.078 > 53 60 Ca 0.02557703723150 0.33333333333333 0.08333333333333 40.078 > 54 61 Ca 0.66666666666667 0.97442296276850 0.58333333333333 40.078 > 49 62 Ca 0.02557703723150 0.69224370389816 0.58333333333333 40.078 > 50 63 Ca 0.30775629610184 0.33333333333333 0.58333333333333 40.078 > 51 64 Ca 0.33333333333333 0.02557703723150 0.41666666666667 40.078 > 52 65 Ca 0.97442296276850 0.30775629610184 0.41666666666667 40.078 > 53 66 Ca 0.69224370389816 0.66666666666667 0.41666666666667 40.078 > 54 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4150791 0.0000000 0.0000000 0.0000000 3.4150791 0.0000000 0.0000000 0.0000000 2.9521449 -------------------------- Born effective charges -------------------------- 1 B 2.6134471 0.0112555 -0.0000000 -0.0112555 2.6134471 0.0000000 -0.0000000 -0.0000000 0.7327698 2 B 2.6134471 0.0112555 -0.0000000 -0.0112555 2.6134471 0.0000000 -0.0000000 -0.0000000 0.7327698 3 B 2.6134471 -0.0112555 -0.0000000 0.0112555 2.6134471 0.0000000 -0.0000000 -0.0000000 0.7327698 4 B 2.6134471 -0.0112555 -0.0000000 0.0112555 2.6134471 0.0000000 -0.0000000 -0.0000000 0.7327698 5 O -1.9558825 -0.3294591 -0.0622379 -0.3469862 -2.3328070 -0.1231641 -0.0628684 -0.1147417 -1.3411188 6 O -2.5314853 0.0146618 0.1377822 -0.0028653 -1.7572042 0.0076824 0.1308035 0.0029252 -1.3411188 7 O -1.9456665 0.3410879 -0.0755443 0.3235609 -2.3430231 0.1154817 -0.0679351 0.1118165 -1.3411188 8 O -1.9558825 0.3294591 0.0622379 0.3469862 -2.3328070 -0.1231641 0.0628684 -0.1147417 -1.3411188 9 O -2.5314853 -0.0146618 -0.1377822 0.0028653 -1.7572042 0.0076824 -0.1308035 0.0029252 -1.3411188 10 O -1.9456665 -0.3410879 0.0755443 -0.3235609 -2.3430231 0.1154817 0.0679351 0.1118165 -1.3411188 11 O -2.5314853 0.0146618 0.1377822 -0.0028653 -1.7572042 0.0076824 0.1308035 0.0029252 -1.3411188 12 O -1.9558825 -0.3294591 -0.0622379 -0.3469862 -2.3328070 -0.1231641 -0.0628684 -0.1147417 -1.3411188 13 O -1.9456665 0.3410879 -0.0755443 0.3235609 -2.3430231 0.1154817 -0.0679351 0.1118165 -1.3411188 14 O -2.5314853 -0.0146618 -0.1377822 0.0028653 -1.7572042 0.0076824 -0.1308035 0.0029252 -1.3411188 15 O -1.9456665 -0.3410879 0.0755443 -0.3235609 -2.3430231 0.1154817 0.0679351 0.1118165 -1.3411188 16 O -1.9558825 0.3294591 0.0622379 0.3469862 -2.3328070 -0.1231641 0.0628684 -0.1147417 -1.3411188 17 Ca 2.5659365 0.0338530 -0.0805850 0.0338530 2.5268464 -0.0465258 -0.0333264 -0.0192410 2.1937243 18 Ca 2.5659365 -0.0338530 0.0805850 -0.0338530 2.5268464 -0.0465258 0.0333264 -0.0192410 2.1937243 19 Ca 2.5073014 0.0000000 0.0000000 0.0000000 2.5854816 0.0930515 -0.0000000 0.0384821 2.1937243 20 Ca 2.5659365 0.0338530 -0.0805850 0.0338530 2.5268464 -0.0465258 -0.0333264 -0.0192410 2.1937243 21 Ca 2.5659365 -0.0338530 0.0805850 -0.0338530 2.5268464 -0.0465258 0.0333264 -0.0192410 2.1937243 22 Ca 2.5073014 0.0000000 0.0000000 0.0000000 2.5854816 0.0930515 -0.0000000 0.0384821 2.1937243 ---------------------------------------------------------------------------- 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[ 13, 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] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) 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 2026-01-07 19:38:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:38:03]------------------------- 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 4.298690054104143 2.481849859899789 3.884773426666662 b -4.298690054104134 2.481849859899789 3.884773426666662 c 0.000000000000004 -4.963699719799584 3.884773426666662 Atomic positions (fractional): 1 B 0.61705243966713 0.61705243966713 0.61705243966713 10.811 2 B 0.38294756033287 0.38294756033288 0.38294756033287 10.811 3 B 0.11705243966713 0.11705243966713 0.11705243966713 10.811 4 B 0.88294756033287 0.88294756033287 0.88294756033288 10.811 5 O 0.28244004983344 0.10144176070192 0.96038077354617 15.999 6 O 0.96038077354617 0.28244004983344 0.10144176070192 15.999 7 O 0.10144176070191 0.96038077354617 0.28244004983344 15.999 8 O 0.39855823929808 0.21755995016656 0.53961922645383 15.999 9 O 0.21755995016656 0.53961922645383 0.39855823929809 15.999 10 O 0.53961922645383 0.39855823929809 0.21755995016656 15.999 11 O 0.03961922645383 0.71755995016656 0.89855823929809 15.999 12 O 0.71755995016656 0.89855823929809 0.03961922645383 15.999 13 O 0.89855823929809 0.03961922645383 0.71755995016656 15.999 14 O 0.78244004983344 0.46038077354617 0.60144176070191 15.999 15 O 0.46038077354617 0.60144176070192 0.78244004983344 15.999 16 O 0.60144176070191 0.78244004983344 0.46038077354617 15.999 17 Ca 0.25000000000000 0.89108962943517 0.60891037056483 40.078 18 Ca 0.60891037056483 0.25000000000000 0.89108962943517 40.078 19 Ca 0.89108962943517 0.60891037056483 0.25000000000000 40.078 20 Ca 0.75000000000000 0.10891037056483 0.39108962943517 40.078 21 Ca 0.39108962943517 0.75000000000000 0.10891037056483 40.078 22 Ca 0.10891037056483 0.39108962943517 0.75000000000000 40.078 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.597380108208277 0.000000000000000 0.000000000000000 b -4.298690054104139 7.445549579699374 0.000000000000000 c 0.000000000000000 0.000000000000000 11.654320280000000 Atomic positions (fractional): 1 B 0.66666666666667 0.33333333333333 0.95038577300046 10.811 > 1 2 B 0.66666666666667 0.33333333333333 0.71628089366621 10.811 > 2 3 B 0.66666666666667 0.33333333333333 0.45038577300046 10.811 > 3 4 B 0.66666666666667 0.33333333333333 0.21628089366621 10.811 > 4 5 B 0.33333333333333 0.66666666666667 0.28371910633379 10.811 > 1 6 B 0.33333333333333 0.66666666666667 0.04961422699954 10.811 > 2 7 B 0.33333333333333 0.66666666666667 0.78371910633379 10.811 > 3 8 B 0.33333333333333 0.66666666666667 0.54961422699954 10.811 > 4 9 B 0.00000000000000 0.00000000000000 0.61705243966712 10.811 > 1 10 B 0.00000000000000 0.00000000000000 0.38294756033288 10.811 > 2 11 B 0.00000000000000 0.00000000000000 0.11705243966713 10.811 > 3 12 B 0.00000000000000 0.00000000000000 0.88294756033288 10.811 > 4 13 O 0.50101918847293 0.82104008781434 0.78142086136051 15.999 > 13 14 O 0.17895991218566 0.67997910065859 0.78142086136051 15.999 > 14 15 O 0.32002089934141 0.49898081152707 0.78142086136051 15.999 > 15 16 O 0.67997910065859 0.17895991218566 0.71857913863949 15.999 > 16 17 O 0.49898081152707 0.32002089934141 0.71857913863949 15.999 > 17 18 O 0.82104008781434 0.50101918847293 0.71857913863949 15.999 > 18 19 O 0.15437342114767 0.98668756600807 0.88524580530616 15.999 > 19 20 O 0.83231414486040 0.84562657885233 0.88524580530616 15.999 > 20 21 O 0.01331243399193 0.16768585513960 0.88524580530616 15.999 > 21 22 O 0.83435252180626 0.34664576732526 0.94808752802717 15.999 > 22 23 O 0.51229324551899 0.16564747819373 0.94808752802717 15.999 > 23 24 O 0.65335423267474 0.48770675448101 0.94808752802717 15.999 > 24 25 O 0.16768585513960 0.15437342114767 0.11475419469384 15.999 > 13 26 O 0.84562657885233 0.01331243399193 0.11475419469384 15.999 > 14 27 O 0.98668756600807 0.83231414486040 0.11475419469384 15.999 > 15 28 O 0.34664576732526 0.51229324551899 0.05191247197283 15.999 > 16 29 O 0.16564747819373 0.65335423267474 0.05191247197283 15.999 > 17 30 O 0.48770675448101 0.83435252180626 0.05191247197283 15.999 > 18 31 O 0.82104008781434 0.32002089934141 0.21857913863949 15.999 > 19 32 O 0.49898081152707 0.17895991218566 0.21857913863949 15.999 > 20 33 O 0.67997910065859 0.50101918847293 0.21857913863949 15.999 > 21 34 O 0.50101918847293 0.67997910065859 0.28142086136051 15.999 > 22 35 O 0.17895991218566 0.49898081152707 0.28142086136051 15.999 > 23 36 O 0.32002089934141 0.82104008781434 0.28142086136051 15.999 > 24 37 O 0.83435252180626 0.48770675448101 0.44808752802717 15.999 > 13 38 O 0.51229324551899 0.34664576732526 0.44808752802717 15.999 > 14 39 O 0.65335423267474 0.16564747819373 0.44808752802717 15.999 > 15 40 O 0.01331243399193 0.84562657885233 0.38524580530616 15.999 > 16 41 O 0.83231414486040 0.98668756600807 0.38524580530616 15.999 > 17 42 O 0.15437342114767 0.16768585513960 0.38524580530616 15.999 > 18 43 O 0.48770675448101 0.65335423267474 0.55191247197283 15.999 > 19 44 O 0.16564747819373 0.51229324551899 0.55191247197283 15.999 > 20 45 O 0.34664576732526 0.83435252180626 0.55191247197283 15.999 > 21 46 O 0.16768585513960 0.01331243399193 0.61475419469384 15.999 > 22 47 O 0.84562657885233 0.83231414486040 0.61475419469384 15.999 > 23 48 O 0.98668756600807 0.15437342114767 0.61475419469384 15.999 > 24 49 Ca 0.33333333333333 0.30775629610184 0.91666666666667 40.078 > 49 50 Ca 0.69224370389816 0.02557703723150 0.91666666666667 40.078 > 50 51 Ca 0.97442296276850 0.66666666666667 0.91666666666667 40.078 > 51 52 Ca 0.00000000000000 0.35891037056483 0.75000000000000 40.078 > 52 53 Ca 0.64108962943517 0.64108962943517 0.75000000000000 40.078 > 53 54 Ca 0.35891037056483 0.00000000000000 0.75000000000000 40.078 > 54 55 Ca 0.00000000000000 0.64108962943517 0.25000000000000 40.078 > 49 56 Ca 0.35891037056483 0.35891037056483 0.25000000000000 40.078 > 50 57 Ca 0.64108962943517 0.00000000000000 0.25000000000000 40.078 > 51 58 Ca 0.66666666666667 0.69224370389816 0.08333333333333 40.078 > 52 59 Ca 0.30775629610184 0.97442296276850 0.08333333333333 40.078 > 53 60 Ca 0.02557703723150 0.33333333333333 0.08333333333333 40.078 > 54 61 Ca 0.66666666666667 0.97442296276850 0.58333333333333 40.078 > 49 62 Ca 0.02557703723150 0.69224370389816 0.58333333333333 40.078 > 50 63 Ca 0.30775629610184 0.33333333333333 0.58333333333333 40.078 > 51 64 Ca 0.33333333333333 0.02557703723150 0.41666666666667 40.078 > 52 65 Ca 0.97442296276850 0.30775629610184 0.41666666666667 40.078 > 53 66 Ca 0.69224370389816 0.66666666666667 0.41666666666667 40.078 > 54 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.4150791 0.0000000 0.0000000 0.0000000 3.4150791 0.0000000 0.0000000 0.0000000 2.9521449 -------------------------- Born effective charges -------------------------- 1 B 2.6134471 0.0112555 -0.0000000 -0.0112555 2.6134471 0.0000000 -0.0000000 -0.0000000 0.7327698 2 B 2.6134471 0.0112555 -0.0000000 -0.0112555 2.6134471 0.0000000 -0.0000000 -0.0000000 0.7327698 3 B 2.6134471 -0.0112555 -0.0000000 0.0112555 2.6134471 0.0000000 -0.0000000 -0.0000000 0.7327698 4 B 2.6134471 -0.0112555 -0.0000000 0.0112555 2.6134471 0.0000000 -0.0000000 -0.0000000 0.7327698 5 O -1.9558825 -0.3294591 -0.0622379 -0.3469862 -2.3328070 -0.1231641 -0.0628684 -0.1147417 -1.3411188 6 O -2.5314853 0.0146618 0.1377822 -0.0028653 -1.7572042 0.0076824 0.1308035 0.0029252 -1.3411188 7 O -1.9456665 0.3410879 -0.0755443 0.3235609 -2.3430231 0.1154817 -0.0679351 0.1118165 -1.3411188 8 O -1.9558825 0.3294591 0.0622379 0.3469862 -2.3328070 -0.1231641 0.0628684 -0.1147417 -1.3411188 9 O -2.5314853 -0.0146618 -0.1377822 0.0028653 -1.7572042 0.0076824 -0.1308035 0.0029252 -1.3411188 10 O -1.9456665 -0.3410879 0.0755443 -0.3235609 -2.3430231 0.1154817 0.0679351 0.1118165 -1.3411188 11 O -2.5314853 0.0146618 0.1377822 -0.0028653 -1.7572042 0.0076824 0.1308035 0.0029252 -1.3411188 12 O -1.9558825 -0.3294591 -0.0622379 -0.3469862 -2.3328070 -0.1231641 -0.0628684 -0.1147417 -1.3411188 13 O -1.9456665 0.3410879 -0.0755443 0.3235609 -2.3430231 0.1154817 -0.0679351 0.1118165 -1.3411188 14 O -2.5314853 -0.0146618 -0.1377822 0.0028653 -1.7572042 0.0076824 -0.1308035 0.0029252 -1.3411188 15 O -1.9456665 -0.3410879 0.0755443 -0.3235609 -2.3430231 0.1154817 0.0679351 0.1118165 -1.3411188 16 O -1.9558825 0.3294591 0.0622379 0.3469862 -2.3328070 -0.1231641 0.0628684 -0.1147417 -1.3411188 17 Ca 2.5659365 0.0338530 -0.0805850 0.0338530 2.5268464 -0.0465258 -0.0333264 -0.0192410 2.1937243 18 Ca 2.5659365 -0.0338530 0.0805850 -0.0338530 2.5268464 -0.0465258 0.0333264 -0.0192410 2.1937243 19 Ca 2.5073014 0.0000000 0.0000000 0.0000000 2.5854816 0.0930515 -0.0000000 0.0384821 2.1937243 20 Ca 2.5659365 0.0338530 -0.0805850 0.0338530 2.5268464 -0.0465258 -0.0333264 -0.0192410 2.1937243 21 Ca 2.5659365 -0.0338530 0.0805850 -0.0338530 2.5268464 -0.0465258 0.0333264 -0.0192410 2.1937243 22 Ca 2.5073014 0.0000000 0.0000000 0.0000000 2.5854816 0.0930515 -0.0000000 0.0384821 2.1937243 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] 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: 0.66, Number of G-points: 293, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/65) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 65 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 2.388 ( 0.000 0.000 0.000) 0.000 2.388 ( 0.000 0.000 0.000) 0.000 4.060 ( 0.000 0.000 0.000) 0.000 4.060 ( 0.000 0.000 0.000) 0.000 4.642 ( 0.000 0.000 0.000) 0.000 4.787 ( 0.000 0.000 0.000) 0.000 4.787 ( 0.000 0.000 0.000) 0.000 5.753 ( 0.000 0.000 0.000) 0.000 5.757 ( 0.000 0.000 0.000) 0.000 6.134 ( 0.000 0.000 0.000) 0.000 6.382 ( 0.000 0.000 0.000) 0.000 6.382 ( 0.000 0.000 0.000) 0.000 6.730 ( 0.000 0.000 0.000) 0.000 6.730 ( 0.000 0.000 0.000) 0.000 6.807 ( 0.000 0.000 0.000) 0.000 7.337 ( 0.000 0.000 0.000) 0.000 7.337 ( 0.000 0.000 0.000) 0.000 7.547 ( 0.000 0.000 0.000) 0.000 7.854 ( 0.000 0.000 0.000) 0.000 7.872 ( 0.000 0.000 0.000) 0.000 7.909 ( 0.000 0.000 0.000) 0.000 7.993 ( 0.000 0.000 0.000) 0.000 7.993 ( 0.000 0.000 0.000) 0.000 8.173 ( 0.000 0.000 0.000) 0.000 8.173 ( 0.000 0.000 0.000) 0.000 8.290 ( 0.000 0.000 0.000) 0.000 8.290 ( 0.000 0.000 0.000) 0.000 8.369 ( 0.000 0.000 0.000) 0.000 8.911 ( 0.000 0.000 0.000) 0.000 9.033 ( 0.000 0.000 0.000) 0.000 9.206 ( 0.000 0.000 0.000) 0.000 9.206 ( 0.000 0.000 0.000) 0.000 9.286 ( 0.000 0.000 0.000) 0.000 9.452 ( 0.000 0.000 0.000) 0.000 9.452 ( 0.000 0.000 0.000) 0.000 10.033 ( 0.000 0.000 0.000) 0.000 10.033 ( 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 17.387 ( 0.000 0.000 0.000) 0.000 17.387 ( 0.000 0.000 0.000) 0.000 17.468 ( 0.000 0.000 0.000) 0.000 17.468 ( 0.000 0.000 0.000) 0.000 17.583 ( 0.000 0.000 0.000) 0.000 17.583 ( 0.000 0.000 0.000) 0.000 17.952 ( 0.000 0.000 0.000) 0.000 17.952 ( 0.000 0.000 0.000) 0.000 19.761 ( 0.000 0.000 0.000) 0.000 20.813 ( 0.000 0.000 0.000) 0.000 21.449 ( 0.000 0.000 0.000) 0.000 22.048 ( 0.000 0.000 0.000) 0.000 26.590 ( 0.000 0.000 0.000) 0.000 26.909 ( 0.000 0.000 0.000) 0.000 27.298 ( 0.000 0.000 0.000) 0.000 27.317 ( 0.000 0.000 0.000) 0.000 36.502 ( 0.000 0.000 0.000) 0.000 36.502 ( 0.000 0.000 0.000) 0.000 36.570 ( 0.000 0.000 0.000) 0.000 36.570 ( 0.000 0.000 0.000) 0.000 37.657 ( 0.000 0.000 0.000) 0.000 37.657 ( 0.000 0.000 0.000) 0.000 37.658 ( 0.000 0.000 0.000) 0.000 37.658 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/65) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 18.140 10.473 34.595) 40.442 0.804 ( 33.433 19.303 13.208) 40.802 1.374 ( 60.004 34.643 8.277) 69.779 2.430 ( 3.904 2.254 0.823) 4.582 2.554 ( 11.422 6.594 12.870) 18.427 3.992 ( -2.594 -1.497 -8.276) 8.802 4.116 ( 4.075 2.352 -4.889) 6.785 4.754 ( -0.491 -0.283 -4.575) 4.610 4.834 ( 3.657 2.112 0.706) 4.282 4.977 ( -43.623 -25.186 46.182) 68.338 5.581 ( -1.165 -0.673 -23.688) 23.726 5.824 ( -6.618 -3.821 18.611) 20.119 6.066 ( -12.807 -7.394 5.556) 15.798 6.267 ( -10.956 -6.325 3.588) 13.149 6.370 ( 1.360 0.785 -0.622) 1.689 6.747 ( 0.610 0.352 -1.176) 1.371 6.827 ( 2.795 1.614 3.535) 4.787 6.894 ( -5.576 -3.219 14.474) 15.841 7.263 ( -10.018 -5.784 2.792) 11.900 7.381 ( 5.197 3.001 -2.557) 6.523 7.615 ( -0.565 -0.326 11.921) 11.939 7.623 ( -9.132 -5.273 1.014) 10.594 7.883 ( 2.101 1.213 -0.804) 2.556 7.922 ( 0.377 0.218 4.237) 4.259 8.009 ( 2.035 1.175 0.904) 2.518 8.035 ( -10.335 -5.967 -2.485) 12.190 8.229 ( 6.910 3.990 -0.872) 8.026 8.245 ( 5.412 3.125 1.729) 6.484 8.278 ( 2.266 1.308 -14.524) 14.758 8.383 ( 10.320 5.958 -2.503) 12.177 8.804 ( 1.656 0.956 -1.013) 2.164 8.967 ( -7.066 -4.079 0.852) 8.203 9.046 ( -1.518 -0.876 13.267) 13.382 9.189 ( -0.144 -0.083 -2.317) 2.323 9.245 ( -3.593 -2.074 -0.639) 4.197 9.444 ( -0.477 -0.276 -1.108) 1.237 9.511 ( 6.145 3.548 2.930) 7.676 9.663 ( -3.136 -1.810 -1.917) 4.097 10.032 ( 0.347 0.200 -0.020) 0.401 10.079 ( -2.737 -1.580 1.020) 3.321 10.156 ( 5.395 3.115 1.789) 6.482 12.780 ( 35.996 20.782 -80.755) 90.824 17.363 ( -2.600 -1.501 -1.606) 3.405 17.363 ( -3.307 -1.909 -0.825) 3.907 17.397 ( -3.117 -1.800 -1.728) 3.993 17.403 ( -4.328 -2.499 0.938) 5.085 17.631 ( 2.668 1.540 1.079) 3.264 17.694 ( 5.352 3.090 -1.117) 6.280 17.989 ( 3.641 2.102 -0.632) 4.252 18.006 ( 3.760 2.171 -2.693) 5.110 20.197 ( -32.138 -18.555 58.949) 69.657 20.745 ( 0.944 0.545 -12.915) 12.960 21.511 ( 0.225 0.130 9.833) 9.837 22.036 ( 0.101 0.058 -2.340) 2.343 26.618 ( 1.446 0.835 1.431) 2.199 26.915 ( 0.783 0.452 -0.245) 0.937 27.280 ( -2.013 -1.162 0.390) 2.357 27.308 ( -0.290 -0.167 -1.059) 1.111 36.492 ( -1.593 -0.920 0.990) 2.089 36.517 ( 0.734 0.424 -0.440) 0.955 36.581 ( 2.204 1.273 -0.316) 2.565 37.208 ( 2.636 1.522 -5.320) 6.129 37.363 ( -5.022 -2.899 -12.758) 14.014 37.606 ( -3.096 -1.787 -3.858) 5.259 38.027 ( 6.866 3.964 23.517) 24.817 39.571 ( 59.267 34.218 -112.616) 131.779 ======================= Grid point 2 (3/65) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( 18.478 10.668 32.112) 38.554 1.559 ( 30.948 17.868 9.842) 37.067 2.271 ( 23.058 13.313 5.081) 27.106 2.558 ( 6.835 3.946 3.901) 8.803 3.237 ( 42.407 24.484 14.558) 51.086 3.775 ( -6.049 -3.492 -16.767) 18.164 4.171 ( 2.520 1.455 3.778) 4.769 4.526 ( -31.350 -18.100 12.784) 38.391 4.697 ( 2.118 1.223 -7.761) 8.137 4.982 ( 6.111 3.528 4.454) 8.344 5.288 ( 1.222 0.706 -29.459) 29.493 5.816 ( -6.860 -3.960 5.052) 9.395 5.857 ( -13.817 -7.977 7.352) 17.567 6.128 ( -8.077 -4.663 6.006) 11.093 6.284 ( -9.627 -5.558 -3.898) 11.779 6.668 ( -8.555 -4.939 2.428) 10.172 6.806 ( -3.978 -2.297 -3.927) 6.043 7.016 ( 5.540 3.198 7.264) 9.679 7.079 ( -13.794 -7.964 6.873) 17.348 7.474 ( 6.515 3.761 -1.501) 7.671 7.542 ( 1.357 0.783 -3.113) 3.485 7.801 ( -7.084 -4.090 -2.119) 8.450 7.846 ( -0.802 -0.463 23.677) 23.695 7.898 ( 0.500 0.289 0.033) 0.578 7.983 ( 3.517 2.030 1.314) 4.268 8.104 ( 4.277 2.469 1.407) 5.135 8.173 ( -0.031 -0.018 -9.529) 9.529 8.300 ( 5.790 3.343 -5.780) 8.838 8.415 ( 8.828 5.097 3.798) 10.878 8.539 ( 4.231 2.443 1.259) 5.046 8.763 ( -11.688 -6.748 0.608) 13.510 8.805 ( 1.482 0.855 -6.508) 6.729 9.044 ( -3.892 -2.247 -0.450) 4.517 9.157 ( -3.563 -2.057 -1.329) 4.323 9.172 ( -0.187 -0.108 -1.403) 1.420 9.399 ( -2.853 -1.647 -1.487) 3.614 9.560 ( -4.699 -2.713 -1.996) 5.782 9.661 ( 1.090 0.629 4.765) 4.929 10.034 ( -2.766 -1.597 1.329) 3.460 10.042 ( 0.390 0.225 -0.366) 0.580 10.440 ( 18.459 10.657 9.836) 23.474 12.530 ( 5.346 3.087 -40.415) 40.884 17.243 ( -7.288 -4.207 2.310) 8.726 17.278 ( -3.611 -2.085 -1.304) 4.369 17.344 ( -2.537 -1.465 -0.811) 3.040 17.352 ( 0.154 0.089 -3.918) 3.922 17.700 ( 2.607 1.505 2.588) 3.970 17.803 ( 5.332 3.078 1.595) 6.360 18.033 ( 1.308 0.755 -2.138) 2.618 18.054 ( 3.777 2.181 -1.831) 4.731 20.215 ( -15.719 -9.075 31.118) 36.025 20.604 ( 2.193 1.266 -18.083) 18.260 21.638 ( 0.177 0.102 12.112) 12.114 22.002 ( 0.236 0.136 -4.614) 4.622 26.680 ( 3.174 1.833 1.672) 4.029 26.929 ( 1.018 0.588 -0.788) 1.415 27.234 ( -3.216 -1.857 1.116) 3.877 27.283 ( -0.633 -0.366 -2.041) 2.168 36.464 ( -2.781 -1.606 1.990) 3.778 36.492 ( 0.740 0.427 -5.982) 6.043 36.671 ( 3.784 2.185 5.566) 7.076 37.199 ( 1.096 0.633 -3.248) 3.486 37.202 ( -0.806 -0.465 -7.085) 7.146 37.464 ( -5.979 -3.452 -5.546) 8.856 38.411 ( 4.653 2.686 26.713) 27.247 39.479 ( 24.943 14.401 -56.902) 63.776 ======================= Grid point 3 (4/65) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.102 ( 17.789 10.271 22.542) 30.497 2.160 ( 20.220 11.674 5.666) 24.025 2.577 ( 5.672 3.275 8.325) 10.592 2.807 ( 14.237 8.220 7.127) 17.918 3.398 ( -9.869 -5.698 -24.182) 26.733 3.819 ( -20.085 -11.596 2.277) 23.304 4.220 ( 13.586 7.844 2.036) 15.819 4.539 ( 19.979 11.535 24.946) 33.978 4.665 ( 2.351 1.357 -9.879) 10.246 5.039 ( 7.949 4.590 -29.624) 31.014 5.154 ( 3.163 1.826 10.113) 10.753 5.709 ( -11.139 -6.431 8.640) 15.495 5.734 ( 1.972 1.138 -8.515) 8.815 5.974 ( -17.438 -10.068 -0.277) 20.137 6.070 ( -1.391 -0.803 1.127) 1.962 6.557 ( -5.664 -3.270 6.897) 9.505 6.586 ( -14.585 -8.421 -5.886) 17.840 6.852 ( -11.556 -6.672 -1.423) 13.419 7.223 ( 8.507 4.911 4.238) 10.698 7.551 ( -0.293 -0.169 -2.216) 2.242 7.575 ( 1.863 1.076 3.926) 4.477 7.639 ( -3.645 -2.104 -3.251) 5.318 7.916 ( -1.012 -0.584 4.200) 4.359 8.040 ( 0.343 0.198 -5.481) 5.496 8.063 ( 5.220 3.014 -3.837) 7.145 8.135 ( -5.369 -3.100 22.099) 22.952 8.227 ( 9.958 5.749 -1.574) 11.605 8.292 ( -0.961 -0.555 -3.491) 3.663 8.589 ( 1.250 0.722 -0.076) 1.445 8.591 ( 4.182 2.415 4.655) 6.708 8.654 ( -5.148 -2.972 2.637) 6.503 8.743 ( 3.462 1.999 -3.902) 5.586 8.961 ( -0.861 -0.497 -4.639) 4.745 9.055 ( -4.016 -2.319 -7.746) 9.028 9.145 ( 1.166 0.673 -3.616) 3.859 9.312 ( -6.370 -3.677 1.832) 7.580 9.482 ( -0.841 -0.485 0.840) 1.284 9.650 ( -4.150 -2.396 0.724) 4.847 10.012 ( -0.867 -0.501 1.189) 1.554 10.036 ( -0.151 -0.087 -0.996) 1.011 11.000 ( 22.251 12.847 16.570) 30.573 12.127 ( -9.165 -5.292 -27.359) 29.334 17.161 ( -4.486 -2.590 4.074) 6.590 17.205 ( -1.475 -0.852 -3.181) 3.608 17.294 ( -2.640 -1.524 1.583) 3.435 17.313 ( 0.728 0.420 -4.793) 4.867 17.790 ( 3.194 1.844 3.577) 5.138 17.912 ( 3.651 2.108 0.324) 4.228 18.014 ( -1.037 -0.599 -0.267) 1.227 18.080 ( 1.505 0.869 -3.071) 3.528 20.259 ( -9.735 -5.620 23.318) 25.886 20.458 ( 3.913 2.259 -19.669) 20.182 21.765 ( -0.083 -0.048 10.992) 10.992 21.946 ( 0.347 0.201 -6.814) 6.826 26.771 ( 3.867 2.233 2.141) 4.952 26.924 ( -0.490 -0.283 -1.851) 1.936 27.195 ( -2.337 -1.350 2.385) 3.602 27.242 ( -0.733 -0.423 -2.793) 2.919 36.433 ( -3.166 -1.828 3.191) 4.853 36.441 ( 1.361 0.786 -6.430) 6.619 36.833 ( 4.393 2.536 9.409) 10.690 37.161 ( 2.634 1.521 -4.968) 5.825 37.176 ( 2.498 1.442 -8.598) 9.069 37.273 ( -9.843 -5.683 0.130) 11.367 38.769 ( 1.080 0.623 29.358) 29.384 39.315 ( 11.675 6.741 -39.923) 42.138 ======================= Grid point 4 (5/65) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.407 ( 1.347 0.778 -5.037) 5.272 2.407 ( -1.347 -0.778 5.037) 5.272 2.901 ( -8.503 -4.909 -30.255) 31.808 2.901 ( 8.503 4.909 30.255) 31.808 3.284 ( -26.133 -15.088 -4.489) 30.508 3.284 ( 26.133 15.088 4.489) 30.508 4.495 ( -5.712 -3.298 -13.277) 14.825 4.495 ( 5.712 3.298 13.277) 14.825 4.984 ( 9.612 5.549 -23.156) 25.678 4.984 ( -9.612 -5.549 23.156) 25.678 5.457 ( -19.707 -11.378 -4.906) 23.279 5.457 ( 19.707 11.378 4.906) 23.279 5.745 ( 10.649 6.148 -11.817) 17.054 5.745 ( -10.649 -6.148 11.817) 17.054 6.198 ( -16.837 -9.721 0.689) 19.454 6.198 ( 16.837 9.721 -0.689) 19.454 6.634 ( -3.179 -1.835 -10.579) 11.197 6.634 ( 3.179 1.835 10.579) 11.197 7.417 ( -8.681 -5.012 -0.778) 10.054 7.417 ( 8.681 5.012 0.778) 10.054 7.619 ( 3.192 1.843 -6.683) 7.632 7.619 ( -3.192 -1.843 6.683) 7.632 7.960 ( 0.421 0.243 -7.097) 7.113 7.960 ( -0.421 -0.243 7.097) 7.113 8.117 ( 7.241 4.181 -6.775) 10.761 8.117 ( -7.241 -4.181 6.775) 10.761 8.377 ( 3.926 2.267 -10.917) 11.821 8.377 ( -3.926 -2.267 10.917) 11.821 8.519 ( -5.296 -3.058 2.871) 6.756 8.519 ( 5.296 3.058 -2.871) 6.756 8.825 ( -8.609 -4.971 -7.926) 12.714 8.825 ( 8.609 4.971 7.926) 12.714 8.874 ( -4.593 -2.652 -2.632) 5.921 8.874 ( 4.593 2.652 2.632) 5.921 9.193 ( -7.808 -4.508 3.843) 9.801 9.193 ( 7.808 4.508 -3.843) 9.801 9.550 ( -4.715 -2.722 -1.692) 5.701 9.550 ( 4.715 2.722 1.692) 5.701 10.020 ( -0.177 -0.102 -1.115) 1.134 10.020 ( 0.177 0.102 1.115) 1.134 11.600 ( -17.994 -10.389 -21.047) 29.575 11.600 ( 17.994 10.389 21.047) 29.575 17.156 ( 1.118 0.645 -4.772) 4.943 17.156 ( -1.118 -0.645 4.772) 4.943 17.285 ( 1.655 0.956 -4.298) 4.704 17.285 ( -1.655 -0.956 4.298) 4.704 17.889 ( -2.382 -1.375 -3.964) 4.824 17.889 ( 2.382 1.375 3.964) 4.824 18.047 ( -0.860 -0.497 -3.853) 3.979 18.047 ( 0.860 0.497 3.853) 3.979 20.340 ( 6.284 3.628 -20.694) 21.929 20.340 ( -6.284 -3.628 20.694) 21.929 21.868 ( 0.310 0.179 -8.976) 8.984 21.868 ( -0.310 -0.179 8.976) 8.984 26.865 ( -3.013 -1.740 -2.401) 4.228 26.865 ( 3.013 1.740 2.401) 4.228 27.202 ( 0.144 0.083 -3.079) 3.083 27.202 ( -0.144 -0.083 3.079) 3.083 36.418 ( 2.545 1.469 -4.809) 5.636 36.418 ( -2.545 -1.469 4.809) 5.636 37.033 ( -2.903 -1.676 -13.943) 14.340 37.033 ( 2.903 1.676 13.943) 14.340 37.177 ( 5.332 3.079 -6.779) 9.158 37.177 ( -5.332 -3.079 6.779) 9.158 39.076 ( 4.022 2.322 -32.887) 33.213 39.076 ( -4.022 -2.322 32.887) 33.213 ======================= Grid point 10 (6/65) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( -0.000 30.824 17.954) 35.672 1.172 ( -0.000 22.070 34.871) 41.269 1.622 ( -0.000 58.876 26.906) 64.732 2.438 ( -0.000 -0.511 4.351) 4.381 2.695 ( -0.000 14.884 10.834) 18.409 3.942 ( 0.000 0.036 -10.595) 10.595 4.024 ( -0.000 2.301 -1.913) 2.993 4.727 ( 0.000 0.498 -4.786) 4.811 4.791 ( -0.000 2.938 -2.501) 3.858 5.186 ( 0.000 -36.006 1.493) 36.037 5.259 ( 0.000 0.339 -33.136) 33.138 6.088 ( 0.000 -21.005 18.303) 27.860 6.181 ( 0.000 -12.863 5.069) 13.826 6.344 ( 0.000 -13.965 12.356) 18.646 6.350 ( 0.000 -6.766 0.042) 6.767 6.731 ( -0.000 2.075 -2.066) 2.928 6.951 ( -0.000 0.053 13.428) 13.428 7.079 ( 0.000 -18.794 16.656) 25.112 7.162 ( 0.000 -19.649 -3.199) 19.908 7.412 ( -0.000 10.185 -1.780) 10.339 7.645 ( 0.000 -3.729 -1.618) 4.064 7.763 ( -0.000 -1.187 12.335) 12.392 7.866 ( -0.000 3.401 -0.821) 3.498 7.955 ( 0.000 -7.266 -7.768) 10.637 7.980 ( 0.000 -5.808 7.922) 9.823 8.096 ( -0.000 0.909 5.704) 5.776 8.105 ( 0.000 -0.487 -2.997) 3.036 8.167 ( -0.000 5.188 -4.338) 6.763 8.184 ( -0.000 7.888 -4.948) 9.312 8.461 ( -0.000 14.059 -1.186) 14.109 8.741 ( 0.000 -4.920 -2.844) 5.683 9.005 ( 0.000 -5.030 4.034) 6.448 9.206 ( -0.000 1.907 -1.484) 2.417 9.229 ( 0.000 -5.204 -1.481) 5.410 9.302 ( -0.000 0.085 17.419) 17.420 9.391 ( 0.000 -0.510 -2.345) 2.400 9.510 ( -0.000 3.741 4.064) 5.524 9.731 ( 0.000 -0.934 0.590) 1.105 9.939 ( 0.000 -3.646 -5.392) 6.509 10.083 ( 0.000 -2.722 1.020) 2.907 10.160 ( -0.000 3.986 1.691) 4.330 11.959 ( -0.000 71.832 -64.935) 96.832 17.330 ( 0.000 -1.376 -3.374) 3.644 17.381 ( 0.000 -10.134 0.817) 10.166 17.395 ( 0.000 -3.061 -0.094) 3.063 17.398 ( 0.000 -1.878 0.161) 1.885 17.656 ( -0.000 2.546 2.648) 3.674 17.663 ( -0.000 4.518 0.265) 4.526 17.990 ( -0.000 4.491 -1.392) 4.702 17.993 ( -0.000 5.293 -0.309) 5.302 20.573 ( 0.000 0.935 -18.101) 18.125 20.732 ( 0.000 -46.263 38.008) 59.874 21.636 ( -0.000 0.254 12.345) 12.347 21.998 ( 0.000 0.068 -4.603) 4.604 26.636 ( -0.000 1.187 1.946) 2.280 26.913 ( -0.000 0.978 -0.405) 1.058 27.286 ( 0.000 -2.231 0.703) 2.339 27.295 ( 0.000 -0.799 -1.346) 1.565 36.524 ( 0.000 -1.146 0.858) 1.432 36.534 ( -0.000 0.822 2.181) 2.331 36.594 ( -0.000 4.774 -1.620) 5.041 36.883 ( 0.000 0.178 -11.087) 11.088 37.355 ( 0.000 2.009 -16.299) 16.423 37.851 ( 0.000 -14.082 16.049) 21.351 37.977 ( -0.000 40.615 -15.077) 43.323 38.669 ( -0.000 63.249 -39.567) 74.605 ======================= Grid point 11 (7/65) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( 17.118 23.331 17.233) 33.679 1.757 ( 7.433 19.328 29.289) 35.870 2.388 ( 3.995 29.256 11.844) 31.814 2.568 ( 7.581 14.374 6.836) 17.630 3.075 ( 23.456 23.142 6.458) 33.577 3.727 ( -11.016 -0.850 -10.463) 15.217 4.165 ( 9.007 3.387 8.814) 13.049 4.647 ( -2.669 3.326 -5.602) 7.040 4.771 ( -15.692 -22.860 0.964) 27.744 4.875 ( 7.564 1.171 -16.226) 17.941 4.944 ( 3.261 3.911 -20.505) 21.127 5.949 ( -10.212 -16.257 2.912) 19.418 6.010 ( -8.052 -12.389 3.269) 15.133 6.268 ( -1.234 -15.032 1.193) 15.130 6.301 ( -10.785 -12.840 12.947) 21.185 6.741 ( 1.151 -1.139 -3.747) 4.083 6.793 ( -11.234 -13.965 4.053) 18.376 7.076 ( -0.928 -2.376 5.184) 5.778 7.183 ( 6.727 -10.673 4.210) 13.300 7.386 ( -8.592 6.637 4.170) 11.630 7.631 ( -3.640 7.862 -3.829) 9.472 7.772 ( 2.598 0.351 -9.257) 9.621 7.879 ( -0.650 3.079 -0.439) 3.177 7.909 ( 5.314 -4.762 -2.305) 7.499 8.033 ( 2.223 -4.346 4.257) 6.477 8.078 ( -3.740 2.116 -0.593) 4.338 8.198 ( 1.665 0.631 16.504) 16.599 8.239 ( 3.538 6.408 -1.520) 7.476 8.321 ( 11.559 3.841 4.376) 12.942 8.548 ( 1.700 11.575 -3.414) 12.187 8.686 ( 2.105 -1.445 -7.077) 7.523 8.927 ( -11.922 -3.770 2.854) 12.825 9.136 ( -7.660 -3.309 1.516) 8.481 9.137 ( -3.679 -4.118 -2.445) 6.038 9.258 ( -7.737 0.264 3.875) 8.657 9.413 ( -2.722 2.124 -1.695) 3.846 9.614 ( -7.352 -1.475 -2.162) 7.804 9.672 ( 2.618 -3.351 6.894) 8.100 9.951 ( 8.513 -3.123 -3.044) 9.565 10.108 ( -1.317 2.929 0.924) 3.342 10.327 ( 17.712 5.388 7.200) 19.864 11.980 ( 14.850 24.682 -42.522) 51.360 17.234 ( -3.796 -5.183 -1.873) 6.692 17.274 ( -2.211 -9.868 1.192) 10.183 17.352 ( -0.929 -5.809 1.291) 6.023 17.397 ( -2.275 5.005 -3.271) 6.397 17.693 ( 2.345 1.153 2.494) 3.612 17.776 ( 5.408 3.716 2.052) 6.875 18.021 ( 1.037 3.800 -1.379) 4.173 18.041 ( -0.335 5.819 -0.777) 5.880 20.388 ( 1.093 1.320 -19.143) 19.220 20.647 ( -13.461 -22.845 27.487) 38.192 21.766 ( -0.018 0.216 11.258) 11.260 21.939 ( 0.122 0.186 -6.821) 6.825 26.685 ( 1.598 2.441 2.247) 3.683 26.920 ( 0.311 1.263 -0.717) 1.485 27.261 ( -1.441 -2.628 0.855) 3.117 27.265 ( -0.679 -1.120 -1.737) 2.176 36.449 ( -2.738 0.356 -5.212) 5.898 36.541 ( -3.761 1.797 1.090) 4.309 36.670 ( 5.703 2.805 2.607) 6.869 36.924 ( 10.351 -3.748 -2.218) 11.229 37.194 ( -1.278 0.494 -11.519) 11.600 37.648 ( -16.845 -0.556 4.606) 17.472 38.448 ( 28.570 15.816 -11.358) 34.575 38.874 ( 6.444 28.007 -11.567) 30.979 ======================= Grid point 12 (8/65) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.053 ( 16.336 16.309 12.060) 26.044 2.294 ( 9.614 19.170 14.369) 25.815 2.596 ( 5.221 5.393 3.283) 8.193 2.845 ( 2.950 15.654 1.131) 15.969 3.376 ( -15.348 -2.299 -5.042) 16.318 3.814 ( 25.207 17.185 3.901) 30.756 4.200 ( -18.326 -13.915 -3.044) 23.210 4.542 ( 1.363 1.794 -18.177) 18.316 4.655 ( 9.699 4.161 18.261) 21.092 4.735 ( 6.657 17.316 -11.135) 21.637 5.130 ( 14.986 8.632 0.407) 17.299 5.687 ( -7.033 -17.136 -0.226) 18.525 5.839 ( -7.599 -13.606 3.569) 15.988 6.016 ( -8.368 -18.056 0.925) 19.922 6.178 ( -9.307 -7.031 5.092) 12.727 6.603 ( -6.705 -2.168 -7.532) 10.314 6.674 ( -4.789 -5.685 7.088) 10.271 7.038 ( -15.279 -5.918 3.356) 16.725 7.168 ( 6.693 -2.796 -1.275) 7.365 7.437 ( 1.759 -0.516 4.518) 4.875 7.588 ( -1.398 1.610 -4.255) 4.760 7.723 ( -0.839 0.532 -1.820) 2.073 7.880 ( 1.997 -2.919 -8.693) 9.385 7.930 ( 1.862 3.013 1.559) 3.870 8.011 ( 3.262 3.632 -6.816) 8.384 8.144 ( 4.469 -0.800 6.054) 7.567 8.258 ( 1.519 3.544 -5.836) 6.995 8.445 ( -2.989 -2.159 17.395) 17.782 8.548 ( 4.119 3.384 3.213) 6.224 8.630 ( 1.527 3.891 -5.640) 7.020 8.671 ( 8.126 8.805 2.636) 12.268 8.735 ( -8.715 -0.916 1.799) 8.945 8.974 ( -9.944 -5.207 0.351) 11.231 9.023 ( -3.937 -5.934 -1.761) 7.336 9.177 ( -6.984 1.820 -1.915) 7.467 9.369 ( -3.651 -1.469 1.657) 4.270 9.496 ( -2.452 -2.830 -1.047) 3.888 9.662 ( -2.053 -4.486 0.503) 4.959 10.004 ( 3.617 0.728 -2.004) 4.199 10.098 ( -4.375 4.963 0.197) 6.619 10.875 ( 29.517 8.477 13.151) 33.407 11.824 ( 2.653 2.184 -30.573) 30.766 17.127 ( -1.266 -5.978 -2.086) 6.456 17.184 ( -0.951 -9.697 2.232) 9.996 17.320 ( -1.164 -1.789 1.402) 2.554 17.346 ( -3.728 2.761 -2.598) 5.317 17.791 ( 4.770 2.831 2.211) 5.971 17.908 ( 4.203 4.420 2.199) 6.484 18.032 ( -1.326 2.384 -1.709) 3.219 18.055 ( -1.397 3.337 -1.039) 3.764 20.222 ( 2.244 1.646 -18.612) 18.819 20.596 ( -10.576 -11.547 22.513) 27.423 21.860 ( 0.235 0.352 -8.860) 8.870 21.876 ( -0.175 0.071 9.064) 9.066 26.768 ( 2.968 2.965 2.601) 4.936 26.918 ( -0.660 0.713 -1.336) 1.652 27.218 ( -0.907 -1.072 -2.689) 3.033 27.233 ( -1.555 -2.221 1.982) 3.358 36.375 ( 0.176 1.133 -5.770) 5.883 36.513 ( -3.756 0.536 2.442) 4.512 36.820 ( 8.323 3.699 0.149) 9.109 36.991 ( 4.009 0.398 -6.937) 8.022 37.112 ( 1.604 -4.668 3.273) 5.923 37.463 ( -12.777 -4.677 5.284) 14.596 38.716 ( 21.300 13.765 -31.834) 40.701 39.106 ( 0.182 10.141 19.047) 21.579 ======================= Grid point 13 (9/65) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.393 ( 2.554 7.676 -2.327) 8.418 2.530 ( -1.633 10.331 -9.134) 13.886 2.670 ( -3.175 4.547 -9.872) 11.323 2.988 ( 10.499 -1.405 15.144) 18.481 3.334 ( -0.082 14.579 11.626) 18.647 3.582 ( -30.832 -10.898 -0.209) 32.702 4.254 ( 14.028 0.147 -21.663) 25.809 4.435 ( 12.002 5.275 -0.177) 13.111 4.824 ( -1.999 10.451 -3.075) 11.076 5.174 ( 11.871 -1.590 17.429) 21.147 5.428 ( -0.387 -0.466 6.067) 6.097 5.524 ( 9.468 -0.654 -3.074) 9.976 5.607 ( -9.281 -9.221 0.450) 13.091 5.903 ( 0.604 -7.866 7.721) 11.038 6.093 ( 2.145 5.144 1.174) 5.696 6.346 ( -14.239 -8.097 -2.415) 16.557 6.649 ( -13.010 -1.569 -3.783) 13.640 6.764 ( -7.342 -0.287 8.599) 11.311 7.262 ( 9.783 -2.623 -3.008) 10.566 7.411 ( -1.390 -8.163 -2.886) 8.769 7.544 ( 2.199 1.718 -4.128) 4.982 7.745 ( -1.820 2.447 3.036) 4.304 7.797 ( 4.511 -4.812 -6.597) 9.328 7.975 ( 1.953 0.044 -3.914) 4.374 8.017 ( 1.426 4.029 -3.653) 5.622 8.223 ( -0.981 1.144 -1.602) 2.199 8.256 ( 2.336 -0.591 -0.012) 2.409 8.442 ( 2.609 3.886 -3.511) 5.851 8.542 ( -5.625 1.807 5.466) 8.049 8.657 ( -10.560 -2.704 2.124) 11.106 8.779 ( 0.650 -2.001 -0.741) 2.231 8.830 ( 4.193 -1.571 4.257) 6.178 8.884 ( -2.362 2.982 -1.703) 4.168 8.962 ( 3.307 5.764 8.915) 11.120 9.088 ( 0.325 -0.391 -2.090) 2.152 9.274 ( -5.883 -8.634 4.019) 11.194 9.513 ( 3.695 1.865 0.045) 4.139 9.570 ( -4.478 -2.230 -2.797) 5.731 10.029 ( -0.258 3.913 -1.679) 4.266 10.091 ( -3.317 5.064 1.479) 6.232 11.461 ( -7.787 -8.381 -22.992) 25.681 11.532 ( 28.753 7.945 14.842) 33.318 17.055 ( 1.474 -4.610 -2.983) 5.686 17.142 ( 2.076 -9.097 3.009) 9.804 17.271 ( -2.701 2.352 -3.259) 4.842 17.352 ( 0.655 -0.386 4.213) 4.281 17.903 ( 2.149 4.603 0.164) 5.083 17.962 ( -5.514 6.313 0.836) 8.424 18.009 ( 0.047 -0.140 -2.972) 2.976 18.062 ( 1.861 -0.419 2.758) 3.353 20.082 ( 3.336 1.801 -17.779) 18.178 20.622 ( -7.192 -6.059 19.946) 22.051 21.761 ( 0.137 0.448 -10.583) 10.593 21.956 ( -0.313 -0.063 6.715) 6.723 26.868 ( 3.068 2.688 2.875) 4.990 26.876 ( -2.835 -0.596 -1.738) 3.379 27.167 ( -0.421 -0.875 -3.156) 3.302 27.232 ( -0.163 -0.824 2.618) 2.750 36.353 ( 2.210 2.047 -4.101) 5.088 36.503 ( -2.560 0.350 4.088) 4.836 36.893 ( 0.171 -1.944 -9.935) 10.125 36.958 ( 8.336 5.396 -6.993) 12.145 37.228 ( 1.813 -4.335 16.383) 17.044 37.321 ( -8.619 -6.322 7.161) 12.866 38.668 ( 9.198 9.117 -33.145) 35.585 39.429 ( 0.912 4.518 26.073) 26.477 ======================= Grid point 14 (10/65) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.999 ( -17.532 -7.122 -27.452) 33.342 2.392 ( -21.426 -2.367 -0.841) 21.572 2.639 ( -6.099 2.777 5.316) 8.554 3.016 ( -23.632 3.965 -7.812) 25.203 3.437 ( 21.557 3.196 8.232) 23.296 3.698 ( 7.302 13.802 12.275) 19.862 4.159 ( 4.925 1.232 -13.595) 14.512 4.534 ( -21.072 -19.810 -9.534) 30.453 4.739 ( 10.951 -0.550 6.734) 12.868 5.201 ( -18.308 0.313 -4.214) 18.789 5.358 ( -7.721 -3.838 11.171) 14.112 5.479 ( 9.325 4.470 -9.646) 14.141 5.792 ( 12.862 0.077 7.525) 14.901 5.958 ( -3.620 -3.697 19.201) 19.885 6.067 ( -8.083 -8.067 -0.807) 11.448 6.448 ( 14.674 11.887 -0.282) 18.887 6.484 ( 5.631 9.787 -1.527) 11.394 6.839 ( 0.556 0.167 4.364) 4.403 7.246 ( -3.634 0.344 -9.825) 10.481 7.301 ( 6.277 -15.289 -1.569) 16.602 7.617 ( 6.280 4.072 0.879) 7.537 7.702 ( 6.842 -5.911 -14.209) 16.841 7.799 ( -6.036 3.799 5.501) 9.007 7.899 ( 1.210 3.455 -10.579) 11.194 8.069 ( 2.722 -0.523 3.162) 4.205 8.188 ( -3.771 1.829 -2.767) 5.022 8.282 ( 1.276 -0.602 4.186) 4.418 8.402 ( -13.512 -4.175 3.692) 14.616 8.523 ( 4.798 4.607 -5.240) 8.468 8.607 ( -1.565 1.185 -0.747) 2.100 8.681 ( -4.025 -1.201 0.977) 4.313 8.808 ( -4.000 3.415 -0.346) 5.270 8.957 ( 4.383 -2.632 3.722) 6.324 9.127 ( -1.120 -4.395 7.886) 9.097 9.173 ( 10.585 1.273 -1.839) 10.818 9.227 ( -1.186 0.508 6.118) 6.253 9.482 ( -0.818 1.501 -1.175) 2.074 9.577 ( 3.794 0.020 -1.052) 3.937 10.028 ( -0.656 2.032 -1.573) 2.652 10.112 ( -5.035 8.374 2.582) 10.107 10.971 ( -15.172 -13.612 -17.553) 26.899 12.163 ( 25.539 6.127 16.697) 31.122 17.039 ( 4.981 -2.550 -2.715) 6.220 17.151 ( 4.399 -6.357 1.801) 7.938 17.241 ( 1.125 -0.421 -1.376) 1.826 17.425 ( 0.574 3.063 5.194) 6.057 17.841 ( -8.132 2.991 -2.400) 8.991 17.937 ( -3.820 -0.644 -2.776) 4.766 18.032 ( 1.529 3.785 2.346) 4.708 18.116 ( 0.524 -0.609 2.902) 3.011 19.963 ( 4.035 1.616 -17.260) 17.799 20.703 ( -4.600 -2.969 17.666) 18.495 21.645 ( -0.246 0.368 -11.465) 11.474 22.011 ( -0.337 -0.108 4.472) 4.486 26.796 ( -4.252 -1.232 -1.469) 4.664 26.947 ( 0.636 1.338 2.523) 2.926 27.139 ( 2.208 0.035 -2.774) 3.546 27.262 ( 0.719 0.043 2.298) 2.408 36.379 ( 3.017 2.419 -2.172) 4.435 36.537 ( -1.287 1.134 6.242) 6.474 36.757 ( -2.363 -2.275 -7.802) 8.464 37.016 ( 7.232 1.582 -9.579) 12.107 37.243 ( -2.153 -4.317 4.829) 6.827 37.440 ( -0.280 -2.489 22.359) 22.499 38.462 ( 1.705 5.121 -30.265) 30.742 39.752 ( 0.375 1.992 27.532) 27.607 ======================= Grid point 15 (11/65) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( -23.285 -5.775 -21.449) 32.181 1.860 ( -35.171 -11.053 -3.327) 37.017 2.616 ( -13.036 5.985 7.875) 16.364 2.683 ( -20.076 6.573 -5.292) 21.777 3.556 ( -41.956 -19.866 -7.336) 46.998 3.911 ( 1.983 2.057 7.599) 8.118 4.042 ( 19.700 6.415 -8.941) 22.565 4.142 ( 3.562 -1.025 -2.645) 4.553 4.847 ( -6.035 -1.293 7.745) 9.904 4.965 ( -4.489 1.165 -6.915) 8.326 5.440 ( 6.537 -3.254 10.140) 12.496 5.605 ( 14.865 4.726 -7.416) 17.271 5.852 ( -4.750 0.373 2.147) 5.226 6.003 ( 5.820 -0.956 -1.627) 6.119 6.275 ( 8.807 1.749 19.390) 21.368 6.561 ( 7.729 1.309 -0.113) 7.840 6.799 ( 6.812 4.556 1.704) 8.371 6.847 ( 3.918 1.734 -6.768) 8.010 7.105 ( -4.133 11.063 -10.533) 15.824 7.239 ( 6.449 -21.207 2.199) 22.275 7.546 ( 5.366 -3.605 -16.921) 18.113 7.772 ( 5.819 3.118 2.799) 7.171 7.803 ( -5.514 5.903 3.192) 8.685 7.913 ( 0.195 7.670 1.169) 7.761 8.060 ( -6.000 -1.041 -0.699) 6.129 8.110 ( -7.883 -5.610 0.493) 9.689 8.190 ( 2.765 -5.296 -2.152) 6.350 8.410 ( -2.751 -2.341 5.376) 6.477 8.473 ( -8.877 0.079 -1.202) 8.958 8.585 ( 0.134 7.683 -2.254) 8.008 8.691 ( 4.949 3.173 -0.107) 5.880 8.849 ( 0.598 0.336 2.958) 3.036 9.011 ( 3.818 -4.869 2.462) 6.660 9.128 ( 0.918 -1.956 1.863) 2.853 9.233 ( -2.306 1.882 0.749) 3.070 9.339 ( 9.447 1.852 -0.251) 9.630 9.571 ( 3.333 4.276 3.731) 6.581 9.588 ( 1.581 -2.652 -2.283) 3.840 10.010 ( -0.139 -0.873 -1.606) 1.833 10.127 ( -7.439 9.756 2.323) 12.486 10.469 ( -14.661 -13.507 -10.269) 22.424 12.726 ( 21.295 3.510 16.674) 27.273 17.102 ( 8.695 -0.941 -1.437) 8.864 17.202 ( 5.874 -2.057 0.516) 6.246 17.265 ( 4.367 -1.911 -0.062) 4.767 17.518 ( -1.612 5.847 5.690) 8.317 17.711 ( -6.420 -1.156 -2.919) 7.146 17.837 ( -5.139 -0.895 -1.831) 5.528 18.077 ( -1.166 0.534 1.357) 1.867 18.124 ( -2.756 0.426 2.208) 3.557 19.850 ( 3.249 0.854 -15.879) 16.230 20.800 ( -2.807 -1.103 12.524) 12.882 21.524 ( -0.643 0.144 -9.352) 9.375 22.042 ( -0.270 -0.068 2.271) 2.288 26.711 ( -4.336 -0.895 -0.833) 4.505 26.956 ( -1.829 -0.013 0.806) 1.999 27.177 ( 4.540 0.750 -0.949) 4.698 27.294 ( 0.719 0.152 1.329) 1.519 36.425 ( 2.733 1.675 -0.597) 3.261 36.593 ( -3.248 0.844 4.978) 6.003 36.643 ( -1.405 -0.295 -3.581) 3.858 37.012 ( 6.880 -4.693 -5.289) 9.866 37.283 ( 3.811 2.799 1.032) 4.839 37.650 ( -2.557 -1.991 23.429) 23.652 38.170 ( -3.034 1.952 -27.405) 27.642 40.069 ( 1.449 0.743 26.844) 26.894 ======================= Grid point 16 (12/65) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( -27.755 -0.000 0.000) 27.755 1.225 ( -40.289 -0.000 0.000) 40.289 2.240 ( -58.277 -0.000 0.000) 58.277 2.532 ( -10.547 -0.000 0.000) 10.547 2.663 ( -27.870 -0.000 0.000) 27.870 4.035 ( 1.781 0.000 -0.000) 1.781 4.141 ( 1.853 0.000 -0.000) 1.853 4.334 ( 20.370 0.000 -0.000) 20.370 4.819 ( -3.087 -0.000 0.000) 3.087 4.868 ( -3.936 -0.000 0.000) 3.936 5.630 ( 9.243 0.000 -0.000) 9.243 5.731 ( 3.513 0.000 -0.000) 3.513 5.900 ( 10.178 0.000 -0.000) 10.178 6.109 ( 9.877 0.000 -0.000) 9.877 6.417 ( -3.428 -0.000 0.000) 3.428 6.701 ( 9.845 0.000 -0.000) 9.845 6.819 ( -1.804 -0.000 0.000) 1.804 6.848 ( -1.805 -0.000 0.000) 1.805 7.189 ( 11.675 0.000 -0.000) 11.675 7.203 ( 5.746 0.000 -0.000) 5.746 7.505 ( 3.291 0.000 -0.000) 3.291 7.726 ( -10.915 -0.000 0.000) 10.915 7.880 ( 2.817 0.000 -0.000) 2.817 7.952 ( -3.833 -0.000 0.000) 3.833 7.995 ( -1.044 -0.000 0.000) 1.044 8.055 ( 2.008 0.000 -0.000) 2.008 8.129 ( 1.685 0.000 -0.000) 1.685 8.329 ( -7.440 -0.000 0.000) 7.440 8.423 ( -3.354 -0.000 0.000) 3.354 8.527 ( -6.696 -0.000 0.000) 6.696 8.828 ( 0.408 0.000 -0.000) 0.408 8.866 ( 6.544 0.000 -0.000) 6.544 9.023 ( -2.100 -0.000 0.000) 2.100 9.186 ( 5.349 0.000 -0.000) 5.349 9.219 ( -1.194 -0.000 0.000) 1.194 9.439 ( 2.059 0.000 -0.000) 2.059 9.530 ( -3.024 -0.000 0.000) 3.024 9.664 ( 2.618 0.000 -0.000) 2.618 9.992 ( 0.975 0.000 -0.000) 0.975 10.092 ( -3.729 -0.000 0.000) 3.729 10.205 ( -6.372 -0.000 0.000) 6.372 13.153 ( 17.905 0.000 -0.000) 17.905 17.234 ( 10.440 0.000 -0.000) 10.440 17.288 ( 5.977 0.000 -0.000) 5.977 17.332 ( 5.942 0.000 -0.000) 5.942 17.531 ( -8.573 -0.000 0.000) 8.573 17.624 ( 0.821 0.000 -0.000) 0.821 17.749 ( -4.525 -0.000 0.000) 4.525 18.041 ( -3.940 -0.000 0.000) 3.940 18.091 ( -4.268 -0.000 0.000) 4.268 19.761 ( 0.005 0.000 -0.000) 0.005 20.838 ( -1.729 -0.000 0.000) 1.729 21.458 ( -0.600 -0.000 0.000) 0.600 22.050 ( -0.183 -0.000 0.000) 0.183 26.644 ( -3.460 -0.000 0.000) 3.460 26.933 ( -1.606 -0.000 0.000) 1.606 27.239 ( 3.791 0.000 -0.000) 3.791 27.311 ( 0.443 0.000 -0.000) 0.443 36.465 ( 2.036 0.000 -0.000) 2.036 36.548 ( -2.999 -0.000 0.000) 2.999 36.624 ( -2.576 -0.000 0.000) 2.576 37.071 ( 8.342 0.000 -0.000) 8.342 37.401 ( 8.196 0.000 -0.000) 8.196 37.824 ( -7.867 -0.000 0.000) 7.867 37.840 ( -3.655 -0.000 0.000) 3.655 40.325 ( 5.787 0.000 -0.000) 5.787 ======================= Grid point 19 (13/65) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.771 ( -0.000 29.452 15.746) 33.397 2.099 ( -0.000 7.347 17.101) 18.613 2.525 ( -0.000 18.026 -0.454) 18.032 3.012 ( -0.000 17.213 -9.497) 19.659 3.045 ( -0.000 35.622 23.135) 42.475 3.805 ( -0.000 4.839 1.642) 5.110 4.208 ( -0.000 3.985 5.819) 7.053 4.592 ( 0.000 7.836 -20.579) 22.020 4.682 ( 0.000 -22.940 -1.547) 22.992 4.703 ( -0.000 9.345 -1.615) 9.484 4.809 ( -0.000 6.128 -6.066) 8.622 5.833 ( 0.000 -27.088 -3.921) 27.371 5.934 ( 0.000 -14.424 -1.124) 14.467 6.138 ( 0.000 -20.217 2.791) 20.408 6.461 ( 0.000 -13.537 17.117) 21.823 6.663 ( 0.000 -2.723 -8.886) 9.294 6.793 ( 0.000 -12.126 2.631) 12.408 6.963 ( 0.000 -9.771 2.119) 9.998 7.231 ( 0.000 -3.829 5.759) 6.915 7.541 ( -0.000 8.321 -3.235) 8.928 7.574 ( -0.000 4.376 -8.093) 9.200 7.675 ( 0.000 -8.453 -3.073) 8.994 7.848 ( -0.000 2.512 -3.577) 4.372 7.939 ( -0.000 7.278 -2.917) 7.841 8.033 ( 0.000 0.561 -6.851) 6.874 8.084 ( -0.000 -0.833 6.038) 6.095 8.177 ( -0.000 8.502 -2.545) 8.875 8.324 ( -0.000 3.626 7.645) 8.461 8.444 ( -0.000 0.346 22.407) 22.409 8.575 ( -0.000 7.133 -5.918) 9.268 8.609 ( 0.000 -0.492 -3.106) 3.145 9.037 ( 0.000 -2.625 4.538) 5.242 9.052 ( 0.000 -10.428 -1.966) 10.612 9.220 ( -0.000 3.641 -0.904) 3.751 9.429 ( -0.000 1.226 4.488) 4.653 9.461 ( -0.000 2.318 0.488) 2.369 9.662 ( 0.000 -0.891 -4.165) 4.259 9.714 ( 0.000 -3.407 -1.507) 3.725 9.770 ( 0.000 -3.589 7.239) 8.080 10.108 ( -0.000 2.869 2.084) 3.546 10.260 ( -0.000 1.812 1.587) 2.408 11.687 ( -0.000 21.805 -33.329) 39.828 17.193 ( 0.000 -13.144 0.570) 13.156 17.229 ( 0.000 -1.065 -3.684) 3.835 17.302 ( 0.000 -6.681 1.489) 6.845 17.428 ( -0.000 4.476 -1.464) 4.709 17.741 ( -0.000 -1.424 3.972) 4.220 17.744 ( -0.000 3.185 0.942) 3.321 18.032 ( -0.000 3.450 -1.178) 3.646 18.116 ( -0.000 8.870 0.510) 8.885 20.191 ( 0.000 1.316 -17.937) 17.985 20.801 ( 0.000 -21.223 21.403) 30.142 21.856 ( 0.000 0.296 -8.731) 8.736 21.878 ( -0.000 0.170 9.108) 9.109 26.722 ( -0.000 3.017 2.581) 3.970 26.923 ( -0.000 1.721 -0.753) 1.879 27.235 ( 0.000 -1.501 -2.321) 2.764 27.260 ( 0.000 -3.197 1.378) 3.482 36.396 ( 0.000 -2.722 -7.126) 7.628 36.590 ( -0.000 2.533 -1.201) 2.803 36.665 ( -0.000 8.636 -1.900) 8.842 36.886 ( -0.000 -1.354 9.796) 9.889 37.084 ( 0.000 -3.466 -6.057) 6.978 37.860 ( 0.000 -17.468 9.595) 19.929 38.111 ( -0.000 40.156 -34.151) 52.714 39.101 ( -0.000 15.344 14.782) 21.306 ======================= Grid point 20 (14/65) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.165 ( 6.029 15.027 3.562) 16.578 2.251 ( 9.861 9.121 -3.646) 13.919 2.783 ( -2.026 25.530 8.750) 27.064 3.002 ( -3.173 11.725 -0.104) 12.147 3.468 ( 4.160 1.741 4.331) 6.253 3.849 ( -7.865 14.189 2.896) 16.480 4.221 ( 5.374 8.970 -14.672) 18.017 4.383 ( -13.742 -14.209 -4.473) 20.267 4.739 ( 8.703 4.454 15.546) 18.364 4.838 ( 2.930 25.273 3.638) 25.701 4.953 ( 15.308 9.065 -1.059) 17.822 5.549 ( -0.501 -26.847 -1.084) 26.873 5.765 ( -2.768 -16.529 -3.739) 17.172 5.987 ( -3.489 -16.927 4.662) 17.900 6.309 ( -12.842 -13.486 2.872) 18.842 6.604 ( -0.154 -3.970 -0.225) 3.980 6.758 ( -2.583 -5.334 7.449) 9.519 6.964 ( 8.047 -7.241 -2.915) 11.210 7.170 ( -6.009 -2.310 -0.368) 6.448 7.481 ( -5.750 -4.649 -1.003) 7.462 7.554 ( 4.501 -3.127 -6.107) 8.205 7.673 ( 3.975 3.144 -0.874) 5.143 7.769 ( -1.320 2.126 -8.943) 9.287 7.883 ( 0.972 1.992 -11.433) 11.646 8.045 ( -0.017 7.911 1.145) 7.994 8.136 ( -1.359 0.173 3.053) 3.346 8.219 ( -0.019 5.154 -0.059) 5.155 8.491 ( 4.424 0.788 -6.630) 8.010 8.560 ( -3.029 0.358 4.073) 5.088 8.610 ( 6.671 4.492 3.845) 8.914 8.716 ( 5.371 1.975 17.278) 18.201 8.898 ( -6.889 -7.701 -0.155) 10.334 9.028 ( -4.543 -1.749 2.266) 5.370 9.168 ( -12.445 1.871 1.097) 12.633 9.321 ( -14.274 -1.669 1.668) 14.468 9.442 ( -4.362 -3.855 2.131) 6.199 9.500 ( -5.747 0.869 -2.928) 6.508 9.663 ( -1.898 -0.826 -1.858) 2.781 9.915 ( 8.456 2.183 2.574) 9.105 10.172 ( -1.709 4.312 -2.180) 5.125 10.574 ( 32.579 2.216 8.065) 33.635 11.514 ( 1.775 6.432 -26.634) 27.457 17.094 ( 0.237 -11.311 0.500) 11.324 17.131 ( -4.830 -3.243 -1.870) 6.110 17.295 ( 2.391 -4.161 1.371) 4.990 17.416 ( -4.716 4.352 -2.336) 6.829 17.765 ( 3.347 0.773 2.442) 4.214 17.861 ( 7.130 0.685 1.823) 7.391 18.044 ( -0.238 2.226 -1.071) 2.481 18.170 ( -4.226 8.427 0.993) 9.480 20.027 ( 0.777 1.159 -15.579) 15.641 20.823 ( -4.922 -13.446 18.614) 23.484 21.758 ( 0.050 0.578 -10.172) 10.188 21.963 ( -0.114 0.058 6.659) 6.660 26.790 ( 1.653 3.303 2.800) 4.635 26.925 ( -0.675 1.429 -0.965) 1.852 27.190 ( -0.675 -1.666 -2.656) 3.207 27.246 ( -0.481 -2.647 1.690) 3.177 36.309 ( 0.763 -1.148 -5.619) 5.786 36.572 ( -1.453 2.618 -2.692) 4.026 36.743 ( 3.547 7.031 -3.221) 8.508 36.951 ( -2.921 -0.840 1.951) 3.612 37.099 ( 6.057 -4.932 11.285) 13.724 37.650 ( -13.378 -7.417 2.051) 15.434 38.237 ( 17.651 18.970 -28.077) 38.207 39.392 ( 0.775 10.619 17.731) 20.682 ======================= Grid point 21 (15/65) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.239 ( 7.261 3.826 -22.195) 23.663 2.452 ( 6.052 9.484 3.781) 11.869 2.962 ( -11.812 18.579 5.646) 22.728 3.066 ( -4.404 2.202 5.835) 7.634 3.539 ( 1.235 5.368 5.342) 7.674 3.844 ( 8.538 1.934 -13.581) 16.157 3.964 ( -23.501 -2.634 1.411) 23.690 4.339 ( 6.804 6.120 2.801) 9.570 4.934 ( -5.711 1.373 -2.942) 6.570 5.059 ( 10.598 1.274 -1.425) 10.769 5.392 ( 12.972 -7.187 12.263) 19.243 5.495 ( 4.305 10.518 2.255) 11.586 5.559 ( 4.265 -3.713 -0.283) 5.662 5.902 ( -0.516 -12.310 12.024) 17.216 6.118 ( -1.335 -6.025 0.614) 6.201 6.474 ( -12.858 -1.680 -0.845) 12.995 6.786 ( -3.259 -1.846 7.182) 8.100 6.960 ( -0.069 -4.428 -2.502) 5.087 7.086 ( 0.083 -1.197 -0.863) 1.479 7.302 ( -5.987 -9.575 -5.279) 12.466 7.512 ( 1.361 -3.108 -1.693) 3.792 7.626 ( -2.156 0.214 -11.200) 11.408 7.792 ( 5.862 3.861 -10.194) 12.377 7.816 ( 3.421 0.788 -0.507) 3.547 8.080 ( -4.415 0.829 3.227) 5.531 8.158 ( 3.432 7.921 -5.069) 10.010 8.292 ( 0.908 -2.140 6.776) 7.164 8.406 ( 0.094 1.258 -6.532) 6.653 8.568 ( 2.806 -3.843 -1.590) 5.017 8.756 ( -5.480 -0.096 1.049) 5.580 8.801 ( 2.543 0.137 6.753) 7.217 8.916 ( -15.903 -0.597 1.116) 15.954 8.962 ( -3.828 0.811 3.757) 5.425 9.023 ( 5.277 -0.493 10.358) 11.635 9.138 ( -7.722 -0.127 -2.382) 8.082 9.328 ( -5.084 -7.359 3.473) 9.594 9.500 ( 0.661 3.616 -0.358) 3.694 9.590 ( -4.533 1.419 -4.032) 6.231 10.060 ( 0.633 5.326 1.344) 5.529 10.170 ( 1.046 4.648 0.894) 4.848 11.210 ( 31.826 2.205 4.314) 32.193 11.255 ( 1.597 -3.450 -16.760) 17.186 17.014 ( -3.116 -3.153 -1.155) 4.581 17.041 ( 2.181 -9.191 0.643) 9.468 17.323 ( -3.214 1.219 -0.819) 3.534 17.342 ( 0.889 -0.844 0.834) 1.483 17.880 ( 6.041 3.432 0.927) 7.010 17.966 ( 3.921 -0.705 -0.200) 3.989 18.048 ( 1.034 0.755 0.653) 1.437 18.154 ( -8.246 6.909 1.368) 10.845 19.899 ( 1.054 0.810 -12.500) 12.571 20.852 ( -4.887 -7.151 16.198) 18.368 21.651 ( -0.166 0.817 -10.631) 10.664 22.019 ( -0.218 -0.030 4.328) 4.334 26.881 ( 2.800 3.042 2.918) 5.060 26.899 ( -2.476 0.339 -1.063) 2.716 27.133 ( -0.963 -1.666 -2.910) 3.488 27.246 ( 0.280 -1.226 1.800) 2.195 36.286 ( 3.090 0.348 -3.410) 4.615 36.558 ( -0.139 2.556 -1.118) 2.793 36.771 ( 1.960 -1.342 -4.374) 4.977 36.925 ( -3.084 5.539 -0.714) 6.380 37.288 ( 3.986 -6.973 12.093) 14.517 37.475 ( -6.600 -5.995 9.005) 12.672 38.271 ( 11.226 11.263 -28.163) 32.342 39.676 ( 2.892 6.557 16.459) 17.952 ======================= Grid point 22 (16/65) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.955 ( -14.499 -1.580 -16.209) 21.805 2.692 ( -1.406 7.543 5.661) 9.536 2.826 ( -15.375 0.157 2.455) 15.571 3.054 ( 1.488 0.992 -7.461) 7.672 3.479 ( -11.171 1.999 1.709) 11.476 3.907 ( 1.247 11.705 7.180) 13.789 3.937 ( 6.630 4.709 -2.812) 8.605 4.564 ( 6.278 5.495 -1.430) 8.465 4.596 ( -9.616 -22.560 -0.563) 24.530 5.137 ( 9.905 -1.391 -7.393) 12.438 5.465 ( -4.413 4.135 -1.341) 6.194 5.525 ( -4.380 -4.915 1.907) 6.854 5.730 ( 8.991 -1.482 7.547) 11.832 6.088 ( -0.860 0.428 12.261) 12.298 6.200 ( -10.490 -9.119 4.375) 14.572 6.336 ( 14.941 16.042 1.977) 22.012 6.683 ( -16.538 9.702 0.897) 19.195 6.882 ( -3.513 -7.465 -0.646) 8.275 7.054 ( 3.432 -7.640 -5.741) 10.154 7.166 ( 4.440 -6.936 2.631) 8.645 7.436 ( -2.521 -0.168 -16.907) 17.095 7.580 ( 6.827 0.560 3.205) 7.563 7.743 ( 6.038 0.452 -8.401) 10.356 7.956 ( 1.501 5.350 5.711) 7.969 8.070 ( 0.125 -0.820 1.298) 1.540 8.160 ( -0.456 1.200 -6.377) 6.505 8.338 ( 0.198 -3.400 8.626) 9.274 8.428 ( 5.710 4.691 -5.666) 9.312 8.557 ( -2.302 -5.573 1.548) 6.225 8.678 ( -8.758 0.345 0.852) 8.806 8.699 ( -6.398 1.531 -3.249) 7.337 8.881 ( 5.278 -2.098 2.106) 6.057 8.927 ( -6.314 1.195 0.708) 6.465 9.053 ( 2.369 0.622 0.028) 2.449 9.186 ( -1.406 -3.849 4.400) 6.013 9.319 ( -0.413 -0.285 8.094) 8.110 9.461 ( -0.526 0.645 -5.906) 5.964 9.560 ( 0.474 3.131 0.148) 3.170 10.050 ( -2.701 1.529 -1.409) 3.408 10.294 ( -0.595 9.022 6.082) 10.897 10.878 ( -11.391 -9.938 -14.482) 20.934 11.866 ( 36.142 2.690 6.396) 36.802 16.958 ( 0.381 -1.784 -0.952) 2.057 17.039 ( 4.770 -5.356 0.618) 7.199 17.245 ( -3.565 0.549 -1.130) 3.780 17.426 ( 5.524 0.224 2.063) 5.901 17.919 ( -3.609 0.026 -1.810) 4.038 18.006 ( 1.248 4.584 -0.235) 4.757 18.059 ( -3.501 -1.834 1.290) 4.158 18.132 ( -0.256 2.896 2.083) 3.576 19.804 ( 0.657 0.345 -8.139) 8.173 20.900 ( -3.713 -2.826 11.352) 12.273 21.545 ( -0.730 0.636 -8.414) 8.469 22.050 ( -0.268 -0.046 2.158) 2.175 26.840 ( -4.079 -0.320 -0.703) 4.152 26.977 ( 2.075 2.306 3.167) 4.433 27.078 ( 0.357 -1.535 -3.210) 3.576 27.268 ( 0.991 -0.195 1.202) 1.570 36.323 ( 4.330 1.009 -1.357) 4.649 36.595 ( 1.851 3.333 0.949) 3.929 36.711 ( -0.975 -5.333 -1.234) 5.560 36.908 ( -2.207 5.122 -4.829) 7.377 37.269 ( -2.112 -5.629 2.365) 6.461 37.635 ( 3.437 -4.268 22.111) 22.780 38.162 ( 4.092 6.996 -26.339) 27.557 39.931 ( 5.633 2.958 11.629) 13.255 ======================= Grid point 23 (17/65) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( -22.286 -0.000 0.000) 22.286 2.314 ( -34.415 -0.000 0.000) 34.415 2.855 ( -10.742 -0.000 0.000) 10.742 2.926 ( -8.087 -0.000 0.000) 8.087 3.585 ( 19.680 0.000 -0.000) 19.680 3.977 ( -10.058 -0.000 0.000) 10.058 4.033 ( -0.190 -0.000 0.000) 0.190 4.136 ( -17.216 -0.000 0.000) 17.216 4.808 ( 12.403 0.000 -0.000) 12.403 5.144 ( -12.150 -0.000 0.000) 12.150 5.406 ( -0.604 -0.000 0.000) 0.604 5.415 ( 2.358 0.000 -0.000) 2.358 5.894 ( 7.410 0.000 -0.000) 7.410 5.939 ( -8.345 -0.000 0.000) 8.345 6.321 ( 11.465 0.000 -0.000) 11.465 6.541 ( -8.337 -0.000 0.000) 8.337 6.675 ( 11.313 0.000 -0.000) 11.313 6.804 ( 2.478 0.000 -0.000) 2.478 7.036 ( 3.883 0.000 -0.000) 3.883 7.199 ( -4.833 -0.000 0.000) 4.833 7.321 ( 7.946 0.000 -0.000) 7.946 7.700 ( 6.534 0.000 -0.000) 6.534 7.804 ( 5.452 0.000 -0.000) 5.452 8.030 ( -1.177 -0.000 0.000) 1.177 8.080 ( 0.587 0.000 -0.000) 0.587 8.096 ( -1.423 -0.000 0.000) 1.423 8.301 ( -14.131 -0.000 0.000) 14.131 8.451 ( -1.614 -0.000 0.000) 1.614 8.533 ( 4.710 0.000 -0.000) 4.710 8.569 ( -0.970 -0.000 0.000) 0.970 8.687 ( -1.347 -0.000 0.000) 1.347 8.878 ( -1.673 -0.000 0.000) 1.673 8.941 ( 2.439 0.000 -0.000) 2.439 9.147 ( -3.061 -0.000 0.000) 3.061 9.154 ( 11.559 0.000 -0.000) 11.559 9.293 ( -3.382 -0.000 0.000) 3.382 9.522 ( 6.084 0.000 -0.000) 6.084 9.585 ( 0.577 0.000 -0.000) 0.577 10.011 ( -1.853 -0.000 0.000) 1.853 10.379 ( -3.472 -0.000 0.000) 3.472 10.491 ( -18.149 -0.000 0.000) 18.149 12.417 ( 31.980 0.000 -0.000) 31.980 16.985 ( 5.208 0.000 -0.000) 5.208 17.101 ( 6.197 0.000 -0.000) 6.197 17.219 ( 0.609 0.000 -0.000) 0.609 17.526 ( 5.458 0.000 -0.000) 5.458 17.818 ( -8.400 -0.000 0.000) 8.400 17.926 ( -8.390 -0.000 0.000) 8.390 18.085 ( 1.759 0.000 -0.000) 1.759 18.160 ( -0.049 -0.000 0.000) 0.049 19.761 ( 0.002 0.000 -0.000) 0.002 20.909 ( -2.969 -0.000 0.000) 2.969 21.483 ( -1.059 -0.000 0.000) 1.059 22.057 ( -0.275 -0.000 0.000) 0.275 26.769 ( -4.664 -0.000 0.000) 4.664 26.996 ( -2.529 -0.000 0.000) 2.529 27.100 ( 5.272 0.000 -0.000) 5.272 27.290 ( 0.997 0.000 -0.000) 0.997 36.384 ( 3.816 0.000 -0.000) 3.816 36.641 ( -1.259 -0.000 0.000) 1.259 36.667 ( -0.369 -0.000 0.000) 0.369 36.878 ( 2.279 0.000 -0.000) 2.279 37.255 ( 1.251 0.000 -0.000) 1.251 37.848 ( 3.231 0.000 -0.000) 3.231 37.996 ( -2.867 -0.000 0.000) 2.867 40.115 ( 7.799 0.000 -0.000) 7.799 ======================= Grid point 28 (18/65) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.994 ( 0.000 1.607 -16.709) 16.786 2.420 ( -0.000 16.445 4.825) 17.138 3.089 ( -0.000 15.892 -2.722) 16.124 3.124 ( -0.000 20.771 12.135) 24.057 3.513 ( 0.000 -3.306 7.004) 7.745 3.842 ( 0.000 7.504 -28.954) 29.911 4.213 ( 0.000 -6.481 5.215) 8.319 4.503 ( -0.000 5.535 13.922) 14.982 4.794 ( -0.000 2.364 3.503) 4.226 4.931 ( -0.000 6.935 7.308) 10.075 5.135 ( -0.000 36.518 6.393) 37.073 5.298 ( 0.000 -25.091 -0.221) 25.092 5.605 ( 0.000 -14.664 -6.231) 15.933 5.952 ( 0.000 -9.709 6.904) 11.913 6.299 ( 0.000 -9.866 -10.462) 14.380 6.471 ( 0.000 -21.953 6.296) 22.838 6.830 ( -0.000 -4.574 10.882) 11.804 6.895 ( -0.000 0.736 3.109) 3.195 7.195 ( 0.000 -2.010 -1.057) 2.271 7.379 ( 0.000 -0.100 -10.886) 10.886 7.486 ( 0.000 -3.587 -4.888) 6.062 7.642 ( 0.000 -3.770 4.090) 5.562 7.695 ( 0.000 2.397 -9.800) 10.089 7.696 ( 0.000 -3.654 -14.542) 14.994 8.118 ( -0.000 13.631 -1.017) 13.668 8.241 ( 0.000 3.652 -10.157) 10.793 8.244 ( -0.000 1.563 5.030) 5.267 8.459 ( -0.000 1.025 1.744) 2.023 8.605 ( -0.000 11.093 2.237) 11.317 8.618 ( 0.000 -8.281 5.293) 9.828 8.847 ( -0.000 -4.589 15.250) 15.925 8.860 ( 0.000 -5.577 0.375) 5.589 9.087 ( 0.000 -1.417 2.734) 3.080 9.284 ( -0.000 4.378 -0.488) 4.405 9.370 ( 0.000 -8.006 -3.281) 8.652 9.489 ( -0.000 2.857 -0.024) 2.857 9.636 ( -0.000 3.356 -1.419) 3.643 9.796 ( -0.000 11.517 6.503) 13.226 9.835 ( 0.000 -6.474 3.555) 7.386 10.244 ( 0.000 -4.728 -0.672) 4.776 10.250 ( -0.000 6.186 2.818) 6.798 11.290 ( 0.000 2.311 -21.202) 21.327 16.999 ( 0.000 -9.354 -0.098) 9.355 17.151 ( 0.000 -0.525 -2.200) 2.262 17.243 ( 0.000 -3.713 1.139) 3.884 17.479 ( -0.000 4.752 -1.241) 4.911 17.771 ( 0.000 -3.485 2.865) 4.512 17.803 ( -0.000 1.766 0.562) 1.853 18.053 ( -0.000 1.544 -0.695) 1.693 18.286 ( -0.000 7.248 1.671) 7.438 19.885 ( 0.000 0.698 -11.422) 11.443 20.934 ( 0.000 -10.204 14.965) 18.113 21.654 ( 0.000 0.868 -10.167) 10.204 22.022 ( -0.000 0.009 4.275) 4.275 26.835 ( -0.000 3.138 2.686) 4.130 26.935 ( -0.000 1.420 -0.732) 1.597 27.152 ( 0.000 -1.876 -2.523) 3.145 27.244 ( 0.000 -2.225 1.351) 2.603 36.234 ( 0.000 -1.439 -4.098) 4.343 36.547 ( 0.000 1.860 -5.115) 5.442 36.760 ( -0.000 7.367 -2.893) 7.914 37.049 ( -0.000 -0.890 5.914) 5.981 37.125 ( -0.000 -3.181 14.142) 14.495 37.698 ( 0.000 -15.732 2.357) 15.908 37.972 ( -0.000 21.744 -25.359) 33.405 39.632 ( -0.000 8.319 13.151) 15.562 ======================= Grid point 29 (19/65) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.932 ( 10.477 1.986 -11.876) 15.961 2.523 ( -1.921 5.221 1.201) 5.691 3.203 ( -4.811 7.090 0.296) 8.573 3.334 ( -6.837 17.582 5.320) 19.600 3.523 ( 0.844 -1.391 1.755) 2.393 3.680 ( 5.733 2.169 -10.622) 12.264 4.101 ( -4.174 -5.996 -2.651) 7.772 4.585 ( -14.594 5.449 15.957) 22.300 4.875 ( 3.726 -2.879 -0.547) 4.741 4.995 ( -5.441 -5.363 -5.780) 9.580 5.249 ( 13.534 -0.510 5.111) 14.476 5.426 ( 2.159 -10.608 -3.250) 11.303 5.627 ( 9.427 35.149 4.181) 36.631 5.964 ( -3.924 -10.191 9.826) 14.690 6.045 ( -0.968 -9.372 -2.324) 9.704 6.453 ( 12.854 -14.071 -2.710) 19.250 6.859 ( -10.310 -4.736 9.136) 14.567 6.946 ( -2.290 1.460 6.745) 7.272 7.107 ( -3.223 1.903 -5.086) 6.315 7.326 ( -5.834 -0.507 -3.858) 7.013 7.366 ( 6.023 -2.387 -7.075) 9.593 7.545 ( 2.663 -6.831 -5.546) 9.193 7.577 ( 2.484 -0.762 -10.717) 11.027 7.785 ( 7.838 2.987 3.296) 9.012 8.138 ( -0.746 -1.169 -6.200) 6.353 8.223 ( -1.570 13.857 -1.883) 14.072 8.299 ( 0.640 -1.377 3.526) 3.839 8.398 ( -7.009 3.992 -1.548) 8.213 8.531 ( -2.888 -13.035 2.839) 13.650 8.784 ( 1.536 5.553 1.566) 5.970 8.867 ( 1.438 2.663 3.619) 4.718 8.981 ( 8.164 -5.804 7.695) 12.631 9.062 ( -4.489 -0.818 1.625) 4.844 9.166 ( -12.061 -0.379 -4.307) 12.813 9.311 ( -14.884 -1.452 2.169) 15.111 9.359 ( -10.585 -1.978 -0.065) 10.769 9.554 ( -3.816 3.241 1.663) 5.276 9.651 ( -5.574 1.078 -1.975) 6.011 10.119 ( 5.023 4.324 6.490) 9.277 10.159 ( 1.880 2.615 -2.149) 3.872 10.715 ( 39.400 0.360 3.165) 39.528 11.080 ( -2.772 -2.536 -13.799) 14.301 16.946 ( 1.507 -5.212 -0.025) 5.426 17.069 ( -6.171 -0.829 -0.786) 6.276 17.270 ( 4.365 -1.491 0.669) 4.661 17.437 ( -7.430 1.947 -0.877) 7.731 17.815 ( 6.014 0.278 1.185) 6.136 17.881 ( 6.328 -0.337 0.317) 6.345 18.052 ( -0.453 0.593 -0.295) 0.802 18.316 ( -4.788 4.164 1.241) 6.466 19.794 ( 0.132 0.290 -6.360) 6.368 20.989 ( -1.864 -5.047 9.871) 11.242 21.562 ( -0.313 0.865 -7.511) 7.567 22.055 ( -0.103 -0.017 2.084) 2.087 26.897 ( 1.839 2.242 2.065) 3.560 26.926 ( -1.596 0.595 -0.485) 1.771 27.106 ( -0.885 -1.517 -1.991) 2.655 27.245 ( 0.478 -1.002 0.873) 1.412 36.210 ( 2.484 -0.503 -1.981) 3.217 36.527 ( 1.881 1.102 -2.919) 3.643 36.760 ( -2.572 1.990 -1.412) 3.545 37.065 ( -5.772 4.140 4.079) 8.191 37.279 ( 3.527 -5.204 7.346) 9.668 37.568 ( -1.719 -7.623 5.886) 9.783 37.958 ( 7.803 9.861 -18.583) 22.438 39.812 ( 2.117 4.268 7.632) 8.997 ======================= Grid point 30 (20/65) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.991 ( 0.619 0.000 -0.000) 0.619 2.573 ( 9.351 0.000 -0.000) 9.351 3.110 ( -8.014 -0.000 0.000) 8.014 3.190 ( -22.876 -0.000 0.000) 22.876 3.565 ( -2.078 -0.000 0.000) 2.078 3.772 ( 11.265 0.000 -0.000) 11.265 4.075 ( 1.830 0.000 -0.000) 1.830 4.551 ( -6.985 -0.000 0.000) 6.985 4.680 ( -15.008 -0.000 0.000) 15.008 4.952 ( 7.439 0.000 -0.000) 7.439 5.456 ( 7.158 0.000 -0.000) 7.158 5.489 ( 9.902 0.000 -0.000) 9.902 5.701 ( -6.891 -0.000 0.000) 6.891 6.092 ( 5.918 0.000 -0.000) 5.918 6.143 ( 16.058 0.000 -0.000) 16.058 6.586 ( 14.437 0.000 -0.000) 14.437 6.592 ( -22.512 -0.000 0.000) 22.512 6.948 ( -1.373 -0.000 0.000) 1.373 7.105 ( -17.251 -0.000 0.000) 17.251 7.141 ( 4.322 0.000 -0.000) 4.322 7.401 ( -3.170 -0.000 0.000) 3.170 7.530 ( 2.771 0.000 -0.000) 2.771 7.565 ( 8.581 0.000 -0.000) 8.581 7.958 ( 8.338 0.000 -0.000) 8.338 8.085 ( -1.391 -0.000 0.000) 1.391 8.150 ( -7.337 -0.000 0.000) 7.337 8.365 ( 2.832 0.000 -0.000) 2.832 8.368 ( -0.117 -0.000 0.000) 0.117 8.469 ( 3.676 0.000 -0.000) 3.676 8.804 ( -1.823 -0.000 0.000) 1.823 8.862 ( -6.391 -0.000 0.000) 6.391 8.888 ( -17.551 -0.000 0.000) 17.551 9.041 ( 0.602 0.000 -0.000) 0.602 9.055 ( -9.814 -0.000 0.000) 9.814 9.155 ( 7.366 0.000 -0.000) 7.366 9.343 ( 1.198 0.000 -0.000) 1.198 9.514 ( -9.480 -0.000 0.000) 9.480 9.572 ( -0.230 -0.000 0.000) 0.230 10.097 ( -3.463 -0.000 0.000) 3.463 10.325 ( 7.119 0.000 -0.000) 7.119 10.898 ( -8.634 -0.000 0.000) 8.634 11.338 ( 41.219 0.000 -0.000) 41.219 16.959 ( 3.243 0.000 -0.000) 3.243 16.978 ( -4.463 -0.000 0.000) 4.463 17.324 ( -7.328 -0.000 0.000) 7.328 17.346 ( 6.034 0.000 -0.000) 6.034 17.934 ( 7.791 0.000 -0.000) 7.791 17.939 ( 0.806 0.000 -0.000) 0.806 18.059 ( 1.691 0.000 -0.000) 1.691 18.246 ( -7.892 -0.000 0.000) 7.892 19.761 ( -0.003 -0.000 0.000) 0.003 20.994 ( -2.511 -0.000 0.000) 2.511 21.512 ( -0.826 -0.000 0.000) 0.826 22.064 ( -0.187 -0.000 0.000) 0.187 26.889 ( -3.215 -0.000 0.000) 3.215 26.963 ( 3.722 0.000 -0.000) 3.722 27.065 ( -1.938 -0.000 0.000) 1.938 27.258 ( 1.035 0.000 -0.000) 1.035 36.251 ( 4.470 0.000 -0.000) 4.470 36.561 ( 3.889 0.000 -0.000) 3.889 36.710 ( -3.175 -0.000 0.000) 3.175 37.006 ( -7.837 -0.000 0.000) 7.837 37.276 ( -1.205 -0.000 0.000) 1.205 37.676 ( 7.386 0.000 -0.000) 7.386 37.963 ( 4.589 0.000 -0.000) 4.589 39.923 ( 4.725 0.000 -0.000) 4.725 ======================= Grid point 38 (21/65) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.787 ( -0.000 0.000 0.000) 0.000 2.572 ( -0.000 0.000 0.000) 0.000 3.320 ( -0.000 0.000 -0.000) 0.000 3.494 ( -0.000 0.000 0.000) 0.000 3.515 ( -0.000 0.000 0.000) 0.000 3.545 ( -0.000 0.000 0.000) 0.000 4.079 ( 0.000 -0.000 0.000) 0.000 4.837 ( -0.000 0.000 0.000) 0.000 4.891 ( -0.000 0.000 0.000) 0.000 4.989 ( 0.000 -0.000 0.000) 0.000 5.139 ( -0.000 0.000 0.000) 0.000 5.294 ( -0.000 0.000 0.000) 0.000 5.816 ( 0.000 -0.000 0.000) 0.000 5.978 ( -0.000 0.000 0.000) 0.000 6.094 ( -0.000 0.000 0.000) 0.000 6.098 ( -0.000 0.000 0.000) 0.000 7.023 ( -0.000 0.000 0.000) 0.000 7.072 ( 0.000 0.000 -0.000) 0.000 7.135 ( -0.000 -0.000 0.000) 0.000 7.173 ( -0.000 0.000 0.000) 0.000 7.354 ( -0.000 0.000 0.000) 0.000 7.431 ( -0.000 -0.000 0.000) 0.000 7.492 ( -0.000 0.000 0.000) 0.000 7.750 ( -0.000 0.000 0.000) 0.000 8.086 ( -0.000 0.000 0.000) 0.000 8.261 ( -0.000 0.000 0.000) 0.000 8.357 ( 0.000 -0.000 0.000) 0.000 8.484 ( -0.000 0.000 -0.000) 0.000 8.489 ( 0.000 -0.000 0.000) 0.000 8.848 ( -0.000 0.000 0.000) 0.000 8.885 ( 0.000 -0.000 0.000) 0.000 8.885 ( -0.000 0.000 0.000) 0.000 9.103 ( -0.000 0.000 0.000) 0.000 9.227 ( -0.000 0.000 0.000) 0.000 9.310 ( -0.000 0.000 0.000) 0.000 9.575 ( -0.000 0.000 0.000) 0.000 9.675 ( -0.000 0.000 0.000) 0.000 9.780 ( -0.000 0.000 0.000) 0.000 10.025 ( -0.000 0.000 0.000) 0.000 10.159 ( -0.000 -0.000 0.000) 0.000 10.365 ( -0.000 0.000 0.000) 0.000 11.011 ( -0.000 0.000 0.000) 0.000 16.913 ( -0.000 0.000 0.000) 0.000 17.122 ( -0.000 0.000 0.000) 0.000 17.224 ( -0.000 0.000 0.000) 0.000 17.512 ( -0.000 0.000 0.000) 0.000 17.767 ( -0.000 0.000 0.000) 0.000 17.824 ( -0.000 0.000 0.000) 0.000 18.058 ( -0.000 0.000 0.000) 0.000 18.376 ( -0.000 0.000 0.000) 0.000 19.761 ( -0.000 0.000 0.000) 0.000 21.034 ( -0.000 0.000 -0.000) 0.000 21.525 ( -0.000 -0.000 0.000) 0.000 22.067 ( -0.000 0.000 0.000) 0.000 26.905 ( -0.000 0.000 0.000) 0.000 26.939 ( -0.000 0.000 0.000) 0.000 27.095 ( -0.000 0.000 0.000) 0.000 27.240 ( -0.000 0.000 0.000) 0.000 36.178 ( -0.000 0.000 0.000) 0.000 36.498 ( -0.000 0.000 0.000) 0.000 36.788 ( -0.000 0.000 0.000) 0.000 37.163 ( -0.000 0.000 0.000) 0.000 37.283 ( -0.000 0.000 0.000) 0.000 37.541 ( -0.000 0.000 0.000) 0.000 37.851 ( -0.000 0.000 0.000) 0.000 39.855 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 76 (22/65) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( -0.000 -0.000 30.474) 30.474 0.948 ( -0.000 -0.000 30.474) 30.474 1.813 ( -0.000 -0.000 54.717) 54.717 2.555 ( 0.000 0.000 0.827) 0.827 2.555 ( -0.000 0.000 0.827) 0.827 3.934 ( 0.000 0.000 0.132) 0.132 3.934 ( -0.000 -0.000 0.132) 0.132 4.694 ( 0.000 0.000 -5.008) 5.008 4.694 ( 0.000 0.000 -5.008) 5.008 4.847 ( 0.000 0.000 -39.234) 39.234 5.310 ( 0.000 0.000 -16.612) 16.612 6.333 ( 0.000 0.000 -1.254) 1.254 6.333 ( 0.000 0.000 -1.254) 1.254 6.403 ( -0.000 -0.000 8.186) 8.186 6.808 ( 0.000 0.000 1.230) 1.230 6.808 ( -0.000 0.000 1.230) 1.230 6.857 ( -0.000 -0.000 25.279) 25.279 7.323 ( 0.000 0.000 0.339) 0.339 7.323 ( -0.000 -0.000 0.339) 0.339 7.487 ( 0.000 0.000 -7.214) 7.214 7.554 ( 0.000 0.000 -25.510) 25.510 7.795 ( 0.000 0.000 -3.116) 3.116 7.811 ( 0.000 0.000 -3.040) 3.040 8.017 ( 0.000 0.000 -2.829) 2.829 8.017 ( 0.000 0.000 -2.829) 2.829 8.075 ( 0.000 0.000 -3.794) 3.794 8.075 ( 0.000 0.000 -3.794) 3.794 8.187 ( -0.000 -0.000 20.309) 20.309 8.270 ( 0.000 0.000 0.107) 0.107 8.270 ( -0.000 -0.000 0.107) 0.107 9.104 ( -0.000 -0.000 4.958) 4.958 9.141 ( 0.000 0.000 -3.340) 3.340 9.141 ( 0.000 0.000 -3.340) 3.340 9.240 ( 0.000 0.000 -1.828) 1.828 9.416 ( 0.000 0.000 -1.859) 1.859 9.416 ( 0.000 0.000 -1.859) 1.859 9.605 ( -0.000 -0.000 24.212) 24.212 9.939 ( 0.000 0.000 -5.702) 5.702 9.939 ( 0.000 0.000 -5.702) 5.702 10.135 ( -0.000 -0.000 1.202) 1.202 10.135 ( -0.000 -0.000 1.202) 1.202 10.139 ( -0.000 -0.000 5.095) 5.095 17.342 ( 0.000 0.000 -2.069) 2.069 17.342 ( 0.000 0.000 -2.069) 2.069 17.510 ( -0.000 -0.000 2.440) 2.440 17.510 ( -0.000 -0.000 2.440) 2.440 17.617 ( -0.000 -0.000 1.211) 1.211 17.617 ( -0.000 -0.000 1.211) 1.211 17.941 ( 0.000 0.000 -0.475) 0.475 17.941 ( 0.000 0.000 -0.475) 0.475 20.363 ( 0.000 0.000 -18.926) 18.926 21.432 ( -0.000 -0.000 1.397) 1.397 21.764 ( -0.000 -0.000 11.499) 11.499 21.941 ( 0.000 0.000 -6.334) 6.334 26.652 ( -0.000 -0.000 1.876) 1.876 26.900 ( 0.000 0.000 -0.526) 0.526 27.297 ( 0.000 0.000 -1.206) 1.206 27.312 ( -0.000 -0.000 0.738) 0.738 36.483 ( 0.000 0.000 -4.605) 4.605 36.483 ( 0.000 0.000 -4.605) 4.605 36.575 ( -0.000 -0.000 2.317) 2.317 36.575 ( -0.000 -0.000 2.317) 2.317 37.195 ( 0.000 0.000 -7.330) 7.330 37.195 ( 0.000 0.000 -7.330) 7.330 38.294 ( -0.000 -0.000 18.977) 18.977 38.294 ( -0.000 -0.000 18.977) 18.977 ======================= Grid point 77 (23/65) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.499 ( 16.738 9.663 26.925) 33.144 1.556 ( 24.228 13.988 20.207) 34.511 2.442 ( 1.607 0.928 -10.794) 10.953 2.462 ( 7.075 4.085 39.411) 40.249 2.794 ( 23.152 13.367 2.997) 26.902 3.755 ( -13.395 -7.734 1.951) 15.590 4.202 ( 11.715 6.764 14.176) 19.595 4.455 ( 2.794 1.613 -37.129) 37.269 4.576 ( -2.210 -1.276 -5.992) 6.512 4.769 ( 9.105 5.257 -3.790) 11.176 5.001 ( -13.904 -8.028 -12.171) 20.147 6.194 ( -9.262 -5.347 3.120) 11.140 6.206 ( -13.752 -7.940 -1.115) 15.918 6.455 ( -4.577 -2.643 4.701) 7.074 6.597 ( -12.416 -7.169 5.378) 15.313 6.788 ( -6.818 -3.936 -8.325) 11.458 7.064 ( -14.449 -8.342 10.852) 19.903 7.179 ( -8.342 -4.816 5.597) 11.141 7.277 ( 0.005 0.003 -7.565) 7.565 7.365 ( 5.899 3.406 1.938) 7.082 7.454 ( 5.790 3.343 -4.809) 8.236 7.656 ( -3.421 -1.975 -5.736) 6.965 7.802 ( 1.998 1.154 -4.833) 5.356 7.920 ( 0.487 0.281 -5.128) 5.159 7.979 ( -0.264 -0.153 -10.514) 10.519 8.113 ( -0.574 -0.331 -2.991) 3.063 8.152 ( 8.034 4.639 0.699) 9.303 8.305 ( 9.684 5.591 -0.135) 11.183 8.366 ( 4.590 2.650 3.201) 6.191 8.440 ( 0.987 0.570 24.191) 24.218 8.805 ( -18.353 -10.596 5.142) 21.808 9.037 ( -9.203 -5.314 1.055) 10.679 9.087 ( -3.047 -1.759 -0.874) 3.625 9.208 ( -3.541 -2.044 -1.070) 4.226 9.344 ( -0.223 -0.128 -3.152) 3.163 9.368 ( -5.756 -3.323 4.445) 7.995 9.630 ( -5.688 -3.284 -1.315) 6.698 9.794 ( -3.236 -1.868 7.260) 8.165 9.944 ( 3.844 2.219 -2.744) 5.218 10.117 ( -2.176 -1.256 0.427) 2.549 10.283 ( 14.919 8.614 6.669) 18.473 11.040 ( 47.111 27.199 -26.402) 60.467 17.272 ( -2.910 -1.680 -2.581) 4.237 17.328 ( -1.553 -0.896 -1.400) 2.275 17.426 ( -6.528 -3.769 2.091) 7.822 17.470 ( -5.163 -2.981 2.705) 6.546 17.677 ( 4.246 2.451 1.144) 5.034 17.725 ( 5.357 3.093 1.677) 6.409 17.958 ( 2.208 1.275 -1.053) 2.758 17.971 ( 2.492 1.439 -0.314) 2.895 20.174 ( 0.777 0.449 -17.635) 17.658 21.204 ( -20.941 -12.091 11.696) 26.861 21.857 ( -0.398 -0.230 -8.205) 8.218 21.876 ( -0.019 -0.011 9.342) 9.343 26.686 ( 1.287 0.743 2.629) 3.020 26.899 ( 0.528 0.305 -0.671) 0.907 27.264 ( -1.516 -0.875 -1.609) 2.378 27.304 ( -1.560 -0.901 0.885) 2.007 36.375 ( -1.689 -0.975 -5.874) 6.189 36.527 ( 0.665 0.384 -2.707) 2.814 36.651 ( 4.542 2.623 -0.431) 5.263 36.807 ( 16.332 9.429 -7.456) 20.278 37.164 ( 0.057 0.033 3.775) 3.775 37.303 ( 17.278 9.975 -13.326) 23.992 38.271 ( -3.755 -2.168 7.368) 8.549 38.755 ( 12.302 7.103 19.895) 24.446 ======================= Grid point 78 (24/65) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.070 ( 14.469 8.354 18.320) 24.794 2.086 ( 13.261 7.656 9.950) 18.261 2.402 ( 10.726 6.193 -17.830) 21.710 2.854 ( 9.645 5.569 18.785) 21.838 3.460 ( -17.092 -9.868 0.280) 19.738 3.572 ( 34.275 19.789 18.427) 43.657 4.160 ( 4.642 2.680 -30.947) 31.407 4.387 ( -18.642 -10.763 -3.203) 21.763 4.528 ( 2.140 1.236 -2.019) 3.191 4.795 ( 9.903 5.718 17.118) 20.587 4.971 ( 14.883 8.593 -3.522) 17.543 5.916 ( -12.682 -7.322 0.040) 14.644 6.065 ( -9.813 -5.666 6.006) 12.825 6.293 ( -12.746 -7.359 -0.052) 14.718 6.341 ( -19.249 -11.113 3.074) 22.438 6.546 ( -5.571 -3.216 -10.761) 12.537 6.876 ( -8.787 -5.073 8.318) 13.120 7.162 ( -8.904 -5.141 -3.726) 10.936 7.177 ( 1.056 0.609 2.393) 2.685 7.391 ( -4.144 -2.393 -3.074) 5.688 7.583 ( 7.304 4.217 4.598) 9.606 7.681 ( 4.302 2.484 -3.479) 6.065 7.773 ( 5.686 3.283 -13.044) 14.604 7.844 ( -0.658 -0.380 -8.602) 8.636 7.922 ( 1.789 1.033 1.065) 2.324 8.093 ( 4.010 2.315 -4.865) 6.717 8.249 ( 2.752 1.589 -1.741) 3.624 8.475 ( 9.398 5.426 -3.543) 11.416 8.540 ( -1.662 -0.960 2.079) 2.829 8.601 ( 0.741 0.428 5.121) 5.192 8.732 ( 1.699 0.981 22.858) 22.942 8.816 ( -12.751 -7.362 2.230) 14.891 9.013 ( -3.637 -2.100 -0.657) 4.250 9.089 ( -7.148 -4.127 -1.208) 8.342 9.251 ( -11.160 -6.443 4.605) 13.685 9.349 ( 2.573 1.485 -0.492) 3.011 9.538 ( -3.270 -1.888 -0.683) 3.838 9.718 ( -4.302 -2.484 -3.916) 6.326 9.979 ( 1.952 1.127 -1.099) 2.507 10.067 ( -2.538 -1.465 -0.270) 2.943 10.809 ( 26.323 15.198 10.885) 32.286 11.360 ( 18.931 10.930 -27.843) 35.399 17.176 ( -3.738 -2.158 -3.007) 5.260 17.264 ( -2.840 -1.640 -1.588) 3.644 17.341 ( -4.882 -2.819 3.451) 6.609 17.420 ( -3.068 -1.771 3.150) 4.741 17.777 ( 4.484 2.589 1.917) 5.521 17.831 ( 3.826 2.209 -0.291) 4.428 17.984 ( 1.902 1.098 -2.224) 3.125 18.015 ( 2.033 1.174 1.015) 2.558 20.017 ( 1.309 0.756 -15.324) 15.398 20.993 ( -15.647 -9.034 15.471) 23.787 21.755 ( -0.152 -0.088 -9.845) 9.846 21.962 ( -0.137 -0.079 6.844) 6.846 26.759 ( 3.017 1.742 3.044) 4.626 26.899 ( 0.082 0.047 -0.940) 0.944 27.210 ( -1.788 -1.032 -2.188) 3.008 27.279 ( -1.935 -1.117 1.269) 2.569 36.303 ( 0.349 0.202 -4.846) 4.863 36.508 ( 0.628 0.363 -2.579) 2.679 36.731 ( 6.550 3.782 -5.129) 9.138 36.908 ( 1.648 0.951 -2.350) 3.024 37.273 ( 0.718 0.414 14.402) 14.426 37.432 ( 7.560 4.365 -9.761) 13.095 38.285 ( 6.245 3.606 -11.161) 13.288 39.187 ( 10.514 6.070 19.261) 22.768 ======================= Grid point 79 (25/65) ======================= q-point: ( 0.50 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.234 ( 3.543 2.046 -23.057) 23.417 2.350 ( 5.633 3.252 8.812) 10.953 2.568 ( 7.818 4.513 10.384) 13.759 3.215 ( -5.557 -3.209 2.202) 6.784 3.281 ( 9.286 5.362 21.254) 23.805 3.803 ( -29.800 -17.205 -4.250) 34.672 3.981 ( 6.728 3.884 -21.837) 23.178 4.338 ( 26.677 15.402 10.221) 32.456 4.592 ( 4.986 2.878 -1.859) 6.050 5.153 ( 11.216 6.475 -5.902) 14.232 5.363 ( 17.312 9.995 13.911) 24.354 5.812 ( -3.564 -2.058 12.963) 13.601 5.843 ( -19.889 -11.483 0.691) 22.976 6.000 ( -10.667 -6.159 -2.153) 12.504 6.092 ( -7.546 -4.356 2.268) 9.003 6.372 ( -1.495 -0.863 -5.288) 5.563 6.786 ( -25.265 -14.587 -1.675) 29.222 6.878 ( -3.314 -1.913 10.860) 11.514 7.274 ( 6.239 3.602 2.086) 7.500 7.297 ( -0.396 -0.229 -9.791) 9.802 7.606 ( 3.771 2.177 -15.976) 16.558 7.655 ( -2.320 -1.340 1.992) 3.339 7.786 ( 5.063 2.923 -10.302) 11.846 7.802 ( 1.608 0.929 -4.565) 4.928 7.988 ( 1.904 1.099 3.264) 3.936 8.148 ( 5.137 2.966 -4.333) 7.346 8.296 ( 6.466 3.733 -3.241) 8.139 8.409 ( -9.029 -5.213 7.960) 13.117 8.578 ( 2.952 1.704 -0.132) 3.411 8.667 ( -1.627 -0.939 -1.804) 2.605 8.813 ( -10.323 -5.960 1.040) 11.965 8.816 ( 8.097 4.675 3.339) 9.928 8.928 ( -8.388 -4.843 1.117) 9.750 9.076 ( 2.335 1.348 16.741) 16.957 9.100 ( -4.634 -2.675 1.910) 5.681 9.389 ( -1.938 -1.119 3.148) 3.862 9.503 ( 1.393 0.804 0.111) 1.612 9.567 ( -4.865 -2.809 -6.753) 8.784 10.004 ( 0.848 0.490 0.585) 1.141 10.025 ( -0.800 -0.462 -1.408) 1.684 11.260 ( 0.843 0.487 -23.835) 23.855 11.465 ( 28.677 16.557 10.194) 34.647 17.076 ( -2.574 -1.486 -3.421) 4.532 17.199 ( -1.748 -1.009 -1.855) 2.742 17.318 ( -2.242 -1.294 5.059) 5.683 17.415 ( -1.407 -0.812 3.610) 3.959 17.838 ( -0.819 -0.473 -3.149) 3.288 17.892 ( 4.863 2.808 2.280) 6.060 17.975 ( -0.073 -0.042 -2.953) 2.954 18.088 ( 2.719 1.570 3.036) 4.368 19.895 ( 1.417 0.818 -12.465) 12.572 20.915 ( -9.527 -5.501 14.452) 18.163 21.643 ( -0.175 -0.101 -10.282) 10.284 22.018 ( -0.237 -0.137 4.434) 4.442 26.861 ( 3.732 2.155 3.292) 5.423 26.873 ( -1.696 -0.979 -1.158) 2.275 27.151 ( -1.566 -0.904 -2.649) 3.207 27.266 ( -0.811 -0.468 1.584) 1.840 36.288 ( 2.295 1.325 -2.667) 3.760 36.508 ( 1.779 1.027 -1.336) 2.451 36.793 ( 7.485 4.321 -8.552) 12.159 36.864 ( -4.029 -2.326 -0.443) 4.674 37.417 ( -1.521 -0.878 -1.896) 2.585 37.482 ( 0.364 0.210 21.697) 21.701 38.239 ( 7.004 4.044 -22.022) 23.460 39.574 ( 9.078 5.241 17.291) 20.221 ======================= Grid point 80 (26/65) ======================= q-point: (-0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.865 ( -14.054 -8.114 -19.622) 25.463 2.507 ( -5.018 -2.897 14.864) 15.953 2.711 ( -3.976 -2.296 5.248) 6.973 3.071 ( -29.418 -16.984 -4.416) 34.254 3.345 ( 16.152 9.325 1.088) 18.682 3.739 ( 6.735 3.889 18.103) 19.703 3.974 ( 8.948 5.166 -9.385) 13.958 4.581 ( -3.892 -2.247 -9.891) 10.864 4.850 ( 15.649 9.035 9.076) 20.221 5.202 ( 5.266 3.040 -12.677) 14.060 5.313 ( -31.181 -18.002 -1.142) 36.023 5.462 ( -4.502 -2.599 -2.608) 5.816 6.015 ( -2.548 -1.471 0.866) 3.067 6.037 ( 5.774 3.334 24.649) 25.535 6.212 ( 23.335 13.472 -0.807) 26.957 6.248 ( -17.056 -9.847 -8.202) 21.334 6.436 ( -1.163 -0.672 12.488) 12.560 6.907 ( -3.562 -2.057 3.916) 5.679 7.134 ( -3.548 -2.049 -12.326) 12.989 7.428 ( 4.698 2.713 2.100) 5.818 7.484 ( 5.508 3.180 -21.194) 22.128 7.674 ( -1.362 -0.786 6.817) 6.996 7.736 ( 2.627 1.517 -4.936) 5.793 7.804 ( 2.365 1.365 -1.604) 3.167 8.057 ( 3.501 2.021 -0.670) 4.097 8.161 ( -0.300 -0.173 -2.287) 2.313 8.376 ( 0.882 0.509 5.121) 5.222 8.437 ( 3.086 1.782 5.318) 6.402 8.527 ( -15.209 -8.781 0.712) 17.577 8.585 ( -4.135 -2.387 -4.587) 6.621 8.689 ( 7.716 4.455 -3.207) 9.470 8.774 ( -7.460 -4.307 1.651) 8.771 8.990 ( 4.704 2.716 3.820) 6.640 9.125 ( 5.789 3.342 -0.031) 6.685 9.250 ( -3.613 -2.086 6.699) 7.892 9.354 ( -5.280 -3.048 5.961) 8.527 9.454 ( 1.372 0.792 0.283) 1.610 9.568 ( 3.433 1.982 -0.094) 3.966 10.002 ( 0.684 0.395 -2.996) 3.099 10.020 ( -0.639 -0.369 2.034) 2.164 10.932 ( -9.996 -5.771 -18.618) 21.906 12.111 ( 27.508 15.882 7.657) 32.673 17.021 ( 1.044 0.603 -3.283) 3.497 17.165 ( 0.416 0.240 -1.567) 1.638 17.357 ( -0.167 -0.096 6.082) 6.085 17.431 ( -0.757 -0.437 2.838) 2.970 17.761 ( -2.600 -1.501 -3.911) 4.930 17.914 ( -1.820 -1.051 -3.894) 4.425 18.010 ( 3.639 2.101 2.961) 5.141 18.157 ( 0.587 0.339 2.988) 3.064 19.804 ( 0.875 0.505 -8.467) 8.527 20.909 ( -5.113 -2.952 9.622) 11.289 21.535 ( -0.631 -0.364 -7.638) 7.672 22.049 ( -0.267 -0.154 2.184) 2.206 26.811 ( -3.411 -1.970 -0.894) 4.039 26.958 ( 1.922 1.110 3.296) 3.973 27.105 ( 0.585 0.338 -2.780) 2.861 27.279 ( 0.379 0.219 1.195) 1.273 36.329 ( 3.349 1.933 -0.315) 3.880 36.553 ( 3.273 1.889 0.378) 3.798 36.760 ( -6.451 -3.725 0.917) 7.506 36.839 ( 7.738 4.468 -10.378) 13.694 37.363 ( -3.513 -2.028 1.987) 4.517 37.732 ( -1.329 -0.767 25.688) 25.734 38.087 ( 3.916 2.261 -25.551) 25.948 39.908 ( 8.588 4.958 12.803) 16.194 ======================= Grid point 81 (27/65) ======================= q-point: (-0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( -20.086 -11.596 -2.147) 23.292 2.155 ( -36.248 -20.928 0.847) 41.864 2.581 ( -10.887 -6.286 2.589) 12.835 2.802 ( -7.871 -4.544 15.458) 17.932 3.758 ( 13.612 7.859 4.415) 16.326 3.890 ( -23.603 -13.627 -14.820) 31.023 3.983 ( 2.798 1.615 8.899) 9.467 4.150 ( -7.608 -4.393 -2.008) 9.012 4.908 ( -6.842 -3.950 -3.435) 8.615 4.996 ( -11.037 -6.372 6.694) 14.395 5.244 ( 18.512 10.688 -10.922) 24.005 5.557 ( 13.558 7.828 -0.051) 15.656 5.912 ( -9.199 -5.311 -3.167) 11.084 6.020 ( 0.438 0.253 2.777) 2.822 6.410 ( 5.442 3.142 17.065) 18.185 6.517 ( 15.975 9.223 -18.977) 26.465 6.618 ( 4.449 2.569 9.922) 11.173 6.841 ( -1.079 -0.623 -0.522) 1.351 6.944 ( -3.718 -2.146 -7.120) 8.315 7.396 ( 5.748 3.318 -9.631) 11.696 7.518 ( 3.167 1.828 2.316) 4.329 7.710 ( -4.202 -2.426 7.683) 9.087 7.816 ( 1.722 0.994 5.956) 6.279 7.861 ( 2.901 1.675 2.071) 3.938 8.079 ( -4.812 -2.778 -3.356) 6.491 8.114 ( 6.352 3.667 -6.429) 9.753 8.238 ( -12.797 -7.389 -0.729) 14.795 8.443 ( -3.744 -2.162 -6.482) 7.791 8.471 ( 1.570 0.906 -2.160) 2.820 8.541 ( 0.500 0.289 11.028) 11.043 8.697 ( -0.968 -0.559 4.145) 4.293 8.827 ( 6.253 3.610 -0.808) 7.266 9.104 ( 2.831 1.635 4.216) 5.335 9.127 ( -3.432 -1.981 -4.331) 5.870 9.273 ( 7.445 4.298 -0.754) 8.630 9.321 ( -5.667 -3.272 6.658) 9.335 9.576 ( 3.440 1.986 6.215) 7.375 9.598 ( 0.279 0.161 -1.909) 1.936 9.980 ( 1.174 0.678 -4.722) 4.913 10.025 ( -1.179 -0.680 2.497) 2.844 10.530 ( -13.159 -7.597 -11.110) 18.823 12.663 ( 23.972 13.840 -0.364) 27.683 17.057 ( 5.908 3.411 -2.294) 7.197 17.187 ( 3.148 1.817 -0.772) 3.716 17.422 ( -0.365 -0.210 5.696) 5.711 17.434 ( -0.788 -0.455 -0.050) 0.911 17.676 ( -1.596 -0.921 -3.224) 3.713 17.825 ( -3.147 -1.817 -3.085) 4.767 18.086 ( 1.269 0.733 1.553) 2.135 18.164 ( -2.846 -1.643 2.139) 3.921 19.761 ( 0.002 0.001 0.382) 0.382 20.887 ( -2.462 -1.421 -1.617) 3.270 21.477 ( -1.067 -0.616 1.027) 1.604 22.055 ( -0.239 -0.138 -0.031) 0.277 26.732 ( -3.885 -2.243 -0.194) 4.490 26.975 ( -1.876 -1.083 0.868) 2.334 27.142 ( 4.297 2.481 -0.419) 4.980 27.298 ( 0.641 0.370 0.078) 0.744 36.402 ( 3.159 1.824 1.564) 3.969 36.608 ( 0.787 0.455 -2.438) 2.602 36.669 ( -4.509 -2.603 5.985) 7.932 36.873 ( 7.713 4.453 -11.051) 14.193 37.354 ( -0.226 -0.131 5.051) 5.058 37.858 ( 0.898 0.518 -25.120) 25.141 37.962 ( -4.472 -2.582 26.696) 27.191 40.154 ( 8.309 4.797 -0.637) 9.615 ======================= Grid point 82 (28/65) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( -19.205 -11.088 25.887) 34.087 1.438 ( -37.220 -21.489 2.970) 43.080 2.413 ( -14.037 -8.104 8.576) 18.337 2.763 ( -54.578 -31.511 -7.684) 63.488 2.795 ( -12.483 -7.207 17.430) 22.618 4.053 ( 0.272 0.157 0.152) 0.350 4.067 ( 0.610 0.352 -8.912) 8.940 4.349 ( 23.789 13.735 18.200) 32.952 4.814 ( -0.422 -0.244 -4.818) 4.843 4.868 ( -5.160 -2.979 0.648) 5.993 5.438 ( 10.892 6.289 -14.610) 19.278 5.815 ( -1.574 -0.909 5.696) 5.979 5.867 ( 14.673 8.471 4.287) 17.477 6.121 ( 6.590 3.805 3.297) 8.293 6.335 ( 1.395 0.806 -15.321) 15.406 6.745 ( 2.435 1.406 3.081) 4.172 6.785 ( 10.007 5.777 -2.422) 11.806 6.849 ( 6.860 3.961 -0.775) 7.959 6.916 ( -0.066 -0.038 9.104) 9.104 7.529 ( 6.902 3.985 9.155) 12.138 7.604 ( 1.133 0.654 3.701) 3.926 7.625 ( -10.943 -6.318 3.018) 12.991 7.898 ( 2.399 1.385 3.000) 4.084 7.904 ( -1.329 -0.768 0.630) 1.659 8.013 ( 0.036 0.021 -0.749) 0.750 8.029 ( -6.693 -3.864 2.521) 8.129 8.140 ( 4.876 2.815 -10.022) 11.495 8.308 ( -4.809 -2.776 -3.864) 6.765 8.362 ( -5.240 -3.025 -5.852) 8.417 8.624 ( -4.081 -2.356 5.855) 7.516 8.817 ( -2.742 -1.583 -5.129) 6.028 8.844 ( 6.705 3.871 5.965) 9.774 9.132 ( 6.499 3.752 -2.336) 7.860 9.183 ( -0.938 -0.542 6.790) 6.876 9.262 ( -6.072 -3.506 5.182) 8.719 9.378 ( 3.521 2.033 -0.943) 4.173 9.547 ( -2.518 -1.454 -1.084) 3.103 9.683 ( 2.507 1.447 2.888) 4.089 9.950 ( 1.807 1.043 -5.702) 6.072 10.038 ( 0.440 0.254 1.697) 1.772 10.254 ( -7.483 -4.320 -1.903) 8.847 12.902 ( 9.496 5.482 -28.588) 30.619 17.193 ( 9.319 5.380 -0.779) 10.789 17.270 ( 5.555 3.207 0.214) 6.418 17.391 ( -0.991 -0.572 -4.585) 4.726 17.439 ( -2.245 -1.296 1.891) 3.209 17.649 ( 0.131 0.076 0.508) 0.530 17.737 ( -3.266 -1.886 -1.447) 4.040 18.079 ( -2.321 -1.340 -1.366) 3.008 18.096 ( -5.469 -3.157 0.859) 6.373 19.907 ( 6.214 3.588 24.603) 25.628 20.767 ( -1.446 -0.835 -13.102) 13.208 21.521 ( -0.731 -0.422 9.762) 9.798 22.039 ( -0.185 -0.107 -2.328) 2.338 26.664 ( -3.173 -1.832 0.786) 3.748 26.941 ( -1.675 -0.967 -0.157) 1.941 27.224 ( 3.620 2.090 0.544) 4.215 27.302 ( 0.430 0.248 -1.230) 1.326 36.475 ( 2.116 1.221 2.217) 3.299 36.554 ( -2.653 -1.532 0.295) 3.077 36.666 ( -3.162 -1.826 2.403) 4.371 36.900 ( 7.006 4.045 -10.677) 13.396 37.499 ( 7.288 4.208 7.513) 11.281 37.604 ( -1.030 -0.595 -18.930) 18.968 38.111 ( -8.754 -5.054 23.968) 26.012 40.035 ( -5.738 -3.313 -43.808) 44.306 ======================= Grid point 85 (29/65) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.638 ( -0.000 11.699 24.728) 27.356 1.979 ( -0.000 32.653 24.008) 40.529 2.250 ( 0.000 -4.127 -15.668) 16.202 2.628 ( -0.000 15.760 -9.457) 18.380 3.040 ( -0.000 12.020 46.206) 47.744 3.906 ( 0.000 -8.889 9.306) 12.869 4.006 ( 0.000 0.712 -31.983) 31.991 4.373 ( -0.000 14.789 13.266) 19.867 4.577 ( -0.000 2.718 -2.592) 3.756 4.671 ( -0.000 4.688 -3.559) 5.886 4.883 ( 0.000 -10.626 -11.830) 15.902 6.185 ( 0.000 -13.470 0.766) 13.492 6.190 ( 0.000 -17.476 -2.884) 17.713 6.453 ( 0.000 -14.131 2.871) 14.420 6.616 ( 0.000 -3.354 -6.631) 7.431 6.810 ( 0.000 -5.367 4.153) 6.786 7.018 ( 0.000 -7.459 -6.775) 10.076 7.112 ( 0.000 -12.133 -8.024) 14.546 7.341 ( 0.000 -2.703 2.571) 3.730 7.357 ( -0.000 6.021 -5.294) 8.018 7.433 ( -0.000 6.490 9.831) 11.780 7.676 ( 0.000 0.820 -5.778) 5.836 7.774 ( 0.000 -1.669 -9.032) 9.184 7.793 ( 0.000 2.738 -7.673) 8.147 7.902 ( -0.000 3.983 -4.837) 6.266 8.059 ( -0.000 2.249 -2.467) 3.338 8.126 ( -0.000 1.792 -2.044) 2.718 8.299 ( -0.000 5.946 6.919) 9.123 8.393 ( -0.000 7.259 -2.194) 7.583 8.683 ( -0.000 0.428 21.819) 21.824 8.830 ( 0.000 -18.723 5.680) 19.565 9.104 ( 0.000 0.323 -1.468) 1.504 9.165 ( 0.000 -1.637 2.739) 3.191 9.185 ( 0.000 -6.031 -0.607) 6.061 9.389 ( -0.000 4.595 2.500) 5.231 9.418 ( -0.000 3.084 -0.237) 3.093 9.666 ( 0.000 -5.317 -4.482) 6.954 9.723 ( 0.000 -4.131 -6.898) 8.040 9.964 ( 0.000 -5.780 9.960) 11.516 10.108 ( 0.000 -1.263 0.057) 1.264 10.245 ( -0.000 5.031 4.810) 6.960 10.823 ( -0.000 41.211 -16.579) 44.421 17.243 ( 0.000 -3.596 -1.821) 4.031 17.349 ( -0.000 3.059 -1.373) 3.353 17.435 ( 0.000 -13.225 1.688) 13.332 17.444 ( 0.000 -7.879 1.374) 7.998 17.686 ( -0.000 5.151 0.621) 5.188 17.757 ( -0.000 5.328 3.122) 6.175 17.960 ( -0.000 3.115 -0.600) 3.172 17.979 ( -0.000 5.620 -0.366) 5.632 19.999 ( 0.000 0.569 -14.574) 14.585 21.296 ( 0.000 -15.446 5.385) 16.358 21.768 ( 0.000 -1.519 -8.019) 8.162 21.964 ( -0.000 -0.039 6.907) 6.907 26.715 ( -0.000 1.454 2.924) 3.266 26.894 ( -0.000 0.875 -0.631) 1.078 27.245 ( 0.000 -1.929 -1.749) 2.604 27.312 ( 0.000 -1.644 0.631) 1.761 36.350 ( 0.000 -0.944 -7.272) 7.333 36.458 ( -0.000 6.494 -5.958) 8.813 36.565 ( -0.000 1.526 -2.482) 2.914 36.801 ( -0.000 20.981 -4.571) 21.473 37.141 ( 0.000 -4.125 4.688) 6.244 37.327 ( -0.000 14.967 1.822) 15.078 38.307 ( 0.000 -21.275 10.979) 23.941 38.982 ( -0.000 19.297 15.285) 24.617 ======================= Grid point 86 (30/65) ======================= q-point: ( 0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.056 ( 5.365 1.824 0.321) 5.676 2.091 ( 8.572 6.574 3.083) 11.234 2.447 ( -1.624 26.486 15.866) 30.917 2.843 ( 16.160 12.849 4.543) 21.139 3.567 ( -6.207 -1.887 -0.513) 6.508 3.668 ( 4.793 6.519 7.644) 11.131 3.958 ( -1.062 7.560 5.073) 9.166 4.521 ( -14.948 -7.082 -5.007) 17.282 4.571 ( -2.475 8.257 0.686) 8.648 4.783 ( 14.218 8.933 -2.634) 16.997 4.831 ( 11.968 4.879 12.022) 17.651 5.918 ( -5.304 -18.816 -1.831) 19.635 6.070 ( 0.627 -20.380 -2.051) 20.492 6.273 ( -7.046 -13.347 -0.639) 15.106 6.452 ( -6.286 -6.906 -5.817) 11.002 6.679 ( -15.766 1.450 1.865) 15.942 6.960 ( 0.349 -6.181 1.980) 6.500 7.026 ( 6.721 -5.958 -3.670) 9.703 7.196 ( -6.452 -4.580 -1.842) 8.123 7.490 ( -5.070 1.056 -7.313) 8.961 7.532 ( 11.635 2.138 -4.087) 12.516 7.582 ( 3.578 1.543 0.230) 3.903 7.645 ( -7.536 4.258 -5.329) 10.165 7.716 ( 3.807 0.521 -11.153) 11.796 7.961 ( 1.845 1.499 3.276) 4.047 8.055 ( 0.687 2.192 -5.841) 6.276 8.137 ( 2.438 4.604 -2.759) 5.895 8.396 ( 1.881 4.502 -3.482) 5.994 8.544 ( 9.012 7.574 5.953) 13.192 8.722 ( -7.152 -10.699 8.708) 15.539 8.898 ( -0.992 0.709 11.973) 12.035 9.028 ( -9.677 0.110 4.510) 10.677 9.075 ( -4.422 -5.332 1.572) 7.103 9.142 ( -4.610 -2.318 1.627) 5.410 9.375 ( -2.960 6.353 0.773) 7.051 9.423 ( -11.163 -2.662 5.143) 12.575 9.545 ( -2.209 -3.454 -2.161) 4.635 9.656 ( 0.090 -3.380 -7.540) 8.264 9.941 ( 1.103 -2.221 2.355) 3.420 10.097 ( -1.979 1.471 -2.255) 3.342 10.594 ( 27.995 5.730 7.078) 29.438 11.007 ( 10.662 20.462 -19.645) 30.303 17.168 ( -3.426 -4.114 -1.372) 5.527 17.312 ( -3.006 -4.111 -0.365) 5.106 17.351 ( -1.285 -5.974 0.826) 6.167 17.401 ( 1.403 -6.335 1.124) 6.585 17.751 ( 2.713 2.985 1.105) 4.182 17.858 ( 3.379 4.567 2.554) 6.228 17.978 ( -0.639 3.985 -1.121) 4.189 18.030 ( -0.536 6.163 -0.057) 6.187 19.871 ( 0.350 0.508 -10.650) 10.668 21.182 ( -6.379 -10.494 5.353) 13.396 21.663 ( -1.046 -1.801 -7.019) 7.322 22.023 ( -0.095 -0.097 4.451) 4.453 26.775 ( 1.665 2.269 3.189) 4.254 26.896 ( -0.158 0.978 -0.618) 1.168 27.199 ( -1.212 -2.092 -1.927) 3.091 27.296 ( -0.793 -1.792 0.529) 2.030 36.262 ( -0.589 0.079 -4.576) 4.614 36.458 ( 1.295 4.331 -5.881) 7.418 36.601 ( 5.349 3.486 -5.073) 8.155 36.929 ( 1.041 12.579 -2.974) 12.967 37.219 ( 6.814 0.099 1.833) 7.057 37.487 ( 0.074 9.069 9.259) 12.960 38.198 ( -1.896 -17.481 3.296) 17.889 39.329 ( 5.702 15.456 12.398) 20.618 ======================= Grid point 87 (31/65) ======================= q-point: ( 0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.012 ( 4.275 1.580 -9.570) 10.600 2.435 ( 6.961 5.055 15.636) 17.846 2.741 ( -4.424 14.024 9.264) 17.380 3.160 ( 6.980 -3.170 4.504) 8.891 3.476 ( 3.951 12.880 6.831) 15.105 3.725 ( 4.496 -4.212 -6.113) 8.679 4.043 ( -24.808 -9.106 -6.965) 27.329 4.321 ( 5.658 9.243 17.890) 20.916 4.662 ( -1.402 16.341 -1.206) 16.445 4.950 ( 9.467 4.051 -9.257) 13.847 5.309 ( 21.298 11.303 9.506) 25.917 5.764 ( -3.692 -17.895 -2.826) 18.489 5.818 ( 6.496 -21.418 1.925) 22.464 6.113 ( -10.939 -2.367 2.118) 11.391 6.249 ( -5.999 -8.358 1.414) 10.385 6.477 ( -14.992 6.357 0.883) 16.308 6.905 ( -9.351 -8.483 -0.915) 12.658 7.039 ( -1.715 -0.391 4.660) 4.981 7.090 ( 6.394 -7.935 -4.894) 11.305 7.317 ( 0.785 -1.389 -11.722) 11.830 7.472 ( -12.467 5.848 -3.238) 14.146 7.562 ( 3.844 -2.829 -7.440) 8.839 7.687 ( 6.163 -4.002 -4.226) 8.477 7.751 ( 4.015 8.087 0.019) 9.029 7.987 ( 2.671 2.662 -4.756) 6.070 8.042 ( 2.716 2.737 -3.238) 5.035 8.245 ( 5.755 5.655 1.759) 8.258 8.414 ( 5.359 -0.662 -4.880) 7.278 8.644 ( -8.059 -4.528 8.878) 12.817 8.763 ( 0.926 2.622 1.476) 3.148 8.801 ( -6.283 2.659 1.675) 7.026 8.927 ( -8.377 -1.511 -0.356) 8.520 9.023 ( -6.349 -3.712 2.790) 7.865 9.187 ( -8.109 -4.584 4.151) 10.199 9.238 ( -0.639 -5.605 13.535) 14.664 9.442 ( -0.035 4.772 3.346) 5.829 9.462 ( -0.418 -5.641 -2.403) 6.146 9.533 ( -4.108 -0.823 -5.317) 6.770 9.999 ( -0.587 2.542 0.991) 2.791 10.073 ( 0.398 5.718 -1.221) 5.861 11.007 ( 3.351 5.819 -19.425) 20.553 11.190 ( 34.599 8.739 4.728) 35.997 17.061 ( -3.761 -4.151 -1.390) 5.772 17.228 ( -2.147 -5.027 -0.468) 5.487 17.297 ( -0.508 -5.920 1.226) 6.067 17.407 ( 2.905 -3.511 1.679) 4.857 17.834 ( 3.346 2.972 0.269) 4.484 17.944 ( 0.433 3.366 -0.766) 3.479 17.986 ( -4.190 8.816 0.203) 9.763 18.074 ( 2.693 0.991 1.517) 3.246 19.790 ( 0.253 0.262 -5.928) 5.940 21.073 ( -5.227 -5.065 2.045) 7.560 21.568 ( -1.669 -1.788 -3.558) 4.318 22.056 ( -0.188 -0.129 2.172) 2.184 26.866 ( 3.113 2.645 3.238) 5.213 26.884 ( -1.492 0.290 -0.568) 1.623 27.138 ( -1.728 -1.974 -2.057) 3.334 27.279 ( -0.332 -1.127 0.411) 1.244 36.245 ( 2.215 1.063 -1.845) 3.073 36.464 ( 2.178 4.273 -3.883) 6.170 36.643 ( 5.164 4.398 -7.497) 10.110 36.955 ( -5.199 0.702 3.835) 6.498 37.312 ( 6.408 5.522 -8.631) 12.086 37.703 ( 1.792 -0.936 21.993) 22.085 38.046 ( -0.835 -9.133 -6.481) 11.230 39.650 ( 7.724 11.154 7.846) 15.673 ======================= Grid point 88 (32/65) ======================= q-point: (-0.38 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.901 ( -12.355 -3.164 -0.187) 12.755 2.748 ( 3.309 1.676 19.344) 19.697 2.795 ( -1.777 3.173 2.052) 4.176 3.174 ( -6.698 -11.397 5.420) 14.287 3.488 ( -23.704 -0.613 1.728) 23.775 3.791 ( 11.710 5.213 0.485) 12.827 3.877 ( 6.277 8.045 10.147) 14.390 4.480 ( -1.270 -1.247 -8.150) 8.342 4.770 ( 6.579 9.463 -3.443) 12.028 4.998 ( 9.877 2.076 -6.164) 11.826 5.439 ( -7.607 -13.151 -3.057) 15.497 5.617 ( -7.648 -5.994 0.243) 9.720 5.855 ( 11.639 -6.336 -1.543) 13.341 6.092 ( 3.121 7.549 -3.609) 8.930 6.174 ( -5.146 2.529 6.870) 8.949 6.445 ( -5.764 12.128 3.848) 13.969 6.612 ( -12.300 -13.870 9.469) 20.816 6.947 ( -3.685 -5.338 -8.155) 10.420 7.062 ( -3.286 -1.705 -4.515) 5.839 7.211 ( 4.056 1.212 -12.792) 13.474 7.414 ( -0.069 -6.786 7.871) 10.393 7.594 ( 8.741 4.791 1.680) 10.108 7.691 ( 5.912 -3.278 -3.236) 7.495 7.863 ( -0.807 9.664 3.305) 10.246 8.015 ( 2.208 4.970 -4.834) 7.276 8.084 ( 4.460 0.222 -3.355) 5.586 8.361 ( 6.165 -1.365 -1.214) 6.430 8.471 ( 5.510 0.717 -0.159) 5.558 8.591 ( -6.596 -0.943 3.975) 7.759 8.645 ( -5.123 0.196 0.128) 5.128 8.731 ( -14.786 -5.236 1.232) 15.734 8.866 ( -1.837 3.818 -2.798) 5.078 8.974 ( 0.350 -4.006 5.264) 6.625 9.073 ( 1.409 -2.282 0.928) 2.838 9.305 ( -5.278 -5.349 -3.923) 8.477 9.439 ( -2.791 -4.643 1.793) 5.706 9.446 ( 5.907 -1.502 7.447) 9.623 9.534 ( 1.028 2.774 4.289) 5.210 9.976 ( -1.891 3.000 -3.067) 4.689 10.167 ( -2.861 11.853 4.343) 12.944 10.808 ( -5.409 -2.215 -16.113) 17.141 11.803 ( 34.426 9.190 0.169) 35.632 16.978 ( -1.025 -2.315 -1.672) 3.034 17.164 ( -0.762 -3.197 -0.581) 3.338 17.267 ( 2.882 -8.571 1.080) 9.107 17.461 ( 4.080 -0.917 2.234) 4.741 17.844 ( -5.644 5.418 -2.972) 8.369 17.932 ( -3.722 3.758 -1.213) 5.426 18.023 ( 0.470 5.422 1.306) 5.597 18.152 ( 3.810 -1.268 2.483) 4.721 19.761 ( -0.003 -0.004 0.492) 0.492 20.971 ( -2.992 -1.329 -5.924) 6.769 21.522 ( -2.031 -1.758 3.394) 4.328 22.063 ( -0.260 -0.125 0.011) 0.289 26.843 ( -3.301 -0.659 -0.232) 3.374 26.973 ( 3.463 2.413 3.375) 5.405 27.075 ( -1.379 -1.689 -2.331) 3.192 27.278 ( 0.614 -0.245 -0.168) 0.682 36.298 ( 3.909 1.626 0.818) 4.311 36.515 ( 3.375 4.763 -1.411) 6.005 36.666 ( 5.448 3.411 -8.556) 10.701 36.892 ( -8.635 -2.052 5.569) 10.478 37.324 ( 3.678 1.263 -6.822) 7.852 37.823 ( 0.417 -7.006 -9.603) 11.895 38.028 ( 0.527 -0.106 22.517) 22.524 39.894 ( 8.572 7.795 -0.434) 11.594 ======================= Grid point 89 (33/65) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( -19.243 -3.932 15.238) 24.859 2.481 ( -30.202 -17.440 2.835) 34.991 2.834 ( -15.596 -0.320 0.408) 15.604 3.103 ( -6.292 -2.337 23.467) 24.408 3.580 ( 18.261 5.006 6.013) 19.867 3.946 ( -3.195 1.286 -0.698) 3.514 4.047 ( -0.112 0.606 2.717) 2.786 4.174 ( -10.098 -8.107 -11.104) 17.059 4.933 ( 12.337 -1.507 -3.735) 12.978 5.024 ( -4.221 2.158 -1.438) 4.954 5.281 ( -23.060 -5.261 2.307) 23.765 5.410 ( 9.547 9.730 0.296) 13.635 5.884 ( 4.136 -3.021 -6.894) 8.588 6.015 ( -0.764 -1.935 -6.758) 7.071 6.139 ( 3.495 1.539 -18.270) 18.665 6.551 ( -1.337 6.859 6.625) 9.629 6.715 ( 3.473 1.892 11.741) 12.389 6.814 ( 2.013 -2.518 -2.452) 4.050 6.933 ( -1.990 0.158 -3.041) 3.637 7.217 ( 10.045 1.355 -4.677) 11.163 7.506 ( 1.516 -6.586 15.317) 16.742 7.738 ( 6.524 -2.617 -0.443) 7.043 7.826 ( 6.988 2.551 7.282) 10.410 7.962 ( -0.418 7.388 0.632) 7.426 8.005 ( 0.248 1.729 -2.641) 3.166 8.067 ( -1.432 0.453 -4.563) 4.804 8.369 ( -10.421 -5.588 -1.790) 11.959 8.380 ( -2.210 0.040 -6.831) 7.180 8.532 ( -5.742 3.036 4.006) 7.631 8.645 ( 1.104 -1.465 9.277) 9.456 8.689 ( 5.204 0.480 -1.107) 5.342 8.811 ( -2.550 5.127 -2.459) 6.232 9.022 ( 5.125 -8.179 1.339) 9.745 9.122 ( -4.247 -2.728 -6.042) 7.874 9.173 ( 9.716 0.193 1.580) 9.845 9.385 ( -2.470 -6.982 3.391) 8.146 9.548 ( 3.358 -1.590 0.891) 3.821 9.616 ( 1.087 -0.620 5.310) 5.456 9.945 ( -1.766 4.542 -3.438) 5.964 10.255 ( -9.124 15.559 6.493) 19.170 10.507 ( -9.973 -6.248 -10.337) 15.664 12.301 ( 29.172 7.282 -9.387) 31.499 16.974 ( 4.082 0.635 -1.307) 4.333 17.149 ( 2.605 -2.291 -0.345) 3.486 17.257 ( 4.202 -7.438 0.003) 8.543 17.547 ( 4.875 -0.551 1.824) 5.234 17.734 ( -10.300 6.345 -3.575) 12.615 17.879 ( -6.063 3.663 -0.640) 7.112 18.084 ( 1.709 1.467 0.124) 2.256 18.191 ( 0.174 -2.650 1.739) 3.175 19.821 ( 1.200 0.248 10.558) 10.628 20.823 ( -2.197 0.117 -13.914) 14.086 21.555 ( -1.563 -1.210 9.579) 9.781 22.046 ( -0.314 -0.097 -2.200) 2.224 26.780 ( -4.289 -0.971 0.471) 4.423 27.006 ( -2.609 -1.234 -0.190) 2.892 27.091 ( 5.043 1.713 1.086) 5.435 27.282 ( 0.912 0.090 -1.263) 1.560 36.388 ( 3.789 1.203 2.433) 4.661 36.585 ( 1.939 3.089 -1.161) 3.827 36.680 ( 4.508 0.452 -5.196) 6.894 36.828 ( -5.973 2.274 4.283) 7.694 37.322 ( 4.470 -1.771 -2.551) 5.443 37.621 ( -0.543 -2.512 -17.278) 17.468 38.293 ( -2.537 -2.619 28.331) 28.565 39.979 ( 5.981 4.324 -16.288) 17.883 ======================= Grid point 90 (34/65) ======================= q-point: (-0.12 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.646 ( -18.305 -2.928 30.090) 35.342 1.903 ( -34.853 -9.343 6.209) 36.614 2.629 ( -13.024 -1.562 2.985) 13.453 3.032 ( -22.133 -20.186 7.960) 30.995 3.434 ( -36.613 0.936 3.442) 36.787 3.882 ( 0.703 -6.051 -8.787) 10.692 4.125 ( -2.676 4.679 4.047) 6.741 4.213 ( 26.208 2.717 12.719) 29.257 4.803 ( -8.281 -3.751 -2.539) 9.439 4.997 ( -11.689 5.588 -1.872) 13.091 5.173 ( 8.501 2.584 -12.554) 15.380 5.702 ( 15.797 5.319 0.608) 16.680 5.827 ( 3.284 -1.105 -5.778) 6.737 6.027 ( 18.366 4.796 -13.427) 23.250 6.066 ( 4.366 -1.812 2.839) 5.514 6.618 ( 5.334 -2.008 1.772) 5.968 6.793 ( 0.486 -1.500 -4.133) 4.424 6.908 ( 2.786 16.523 3.214) 17.062 6.987 ( 3.805 -2.598 8.944) 10.060 7.394 ( 8.912 -6.725 4.797) 12.152 7.648 ( 2.256 1.111 13.527) 13.759 7.785 ( 0.235 -2.197 -3.579) 4.206 7.865 ( 2.291 -3.911 -2.565) 5.208 7.969 ( -2.637 2.063 -4.495) 5.605 8.035 ( -2.113 1.453 8.291) 8.678 8.061 ( -2.307 2.784 1.062) 3.768 8.128 ( -7.152 -3.019 1.935) 8.001 8.319 ( -2.396 3.753 -4.878) 6.605 8.445 ( -12.281 3.199 -1.451) 12.774 8.697 ( -2.436 -1.433 1.369) 3.140 8.758 ( 2.830 -1.938 -2.801) 4.428 8.845 ( 2.704 -1.488 2.859) 4.207 9.002 ( 7.842 -2.943 -1.648) 8.537 9.098 ( 6.767 -6.172 -0.408) 9.168 9.300 ( -2.442 -4.240 1.486) 5.114 9.367 ( 8.882 -1.357 1.930) 9.191 9.574 ( 0.749 0.646 1.290) 1.626 9.637 ( 1.969 -5.107 -0.382) 5.486 9.935 ( -2.212 7.445 -2.220) 8.078 10.226 ( -12.599 0.197 -0.518) 12.611 10.318 ( -8.201 9.963 4.732) 13.744 12.474 ( 11.821 2.312 -27.746) 30.247 17.080 ( 9.062 2.914 0.018) 9.519 17.188 ( 5.892 -2.337 -0.955) 6.410 17.272 ( 3.822 -1.464 -0.144) 4.096 17.545 ( -3.313 -3.826 -5.730) 7.645 17.661 ( -3.498 6.219 3.485) 7.940 17.817 ( -5.820 3.118 0.621) 6.631 18.085 ( -1.406 -0.651 -1.139) 1.922 18.146 ( -3.619 -4.187 0.284) 5.542 20.077 ( 9.365 1.607 24.109) 25.914 20.617 ( -2.172 0.268 -18.193) 18.324 21.649 ( -0.731 -0.518 11.802) 11.836 22.005 ( -0.335 -0.053 -4.541) 4.554 26.720 ( -4.163 -0.584 1.372) 4.422 26.957 ( -1.953 -0.943 -0.741) 2.292 27.187 ( 4.358 1.048 1.463) 4.715 27.276 ( 0.779 0.049 -2.217) 2.350 36.458 ( 2.347 -0.248 0.557) 2.425 36.580 ( 0.129 -1.944 -2.337) 3.043 36.684 ( -1.868 -1.418 3.077) 3.869 36.860 ( -0.773 9.609 -0.542) 9.655 37.346 ( 3.447 1.192 -14.634) 15.082 37.483 ( 7.198 -5.758 1.793) 9.391 38.486 ( -8.754 -1.698 25.105) 26.641 39.681 ( -10.850 -1.052 -40.908) 42.336 ======================= Grid point 94 (35/65) ======================= q-point: ( 0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.895 ( 0.000 -4.794 -5.383) 7.208 2.308 ( -0.000 11.698 17.750) 21.259 2.852 ( -0.000 14.908 7.815) 16.832 2.904 ( -0.000 23.460 16.332) 28.585 3.449 ( 0.000 5.944 -21.344) 22.156 3.712 ( 0.000 -10.731 7.936) 13.346 4.314 ( -0.000 8.025 21.331) 22.791 4.540 ( 0.000 -1.039 0.247) 1.068 4.682 ( -0.000 8.497 -3.242) 9.094 4.721 ( -0.000 16.648 0.507) 16.656 4.903 ( -0.000 8.286 8.630) 11.964 5.698 ( 0.000 -25.932 -5.560) 26.522 5.871 ( 0.000 -20.445 -3.495) 20.742 6.220 ( 0.000 -12.163 2.788) 12.479 6.348 ( 0.000 -9.352 -8.388) 12.563 6.788 ( 0.000 -8.618 -2.306) 8.921 6.891 ( -0.000 3.415 2.703) 4.355 6.987 ( -0.000 1.731 2.631) 3.149 7.268 ( 0.000 -5.922 -2.747) 6.528 7.311 ( 0.000 -6.939 -1.936) 7.204 7.450 ( 0.000 -5.577 -11.629) 12.898 7.485 ( -0.000 9.434 -11.173) 14.623 7.620 ( -0.000 3.187 -1.354) 3.462 7.683 ( 0.000 -0.710 -2.575) 2.671 7.958 ( -0.000 0.540 1.659) 1.744 8.042 ( -0.000 6.269 -7.741) 9.961 8.137 ( -0.000 7.243 -4.048) 8.298 8.447 ( -0.000 7.975 -1.028) 8.041 8.556 ( -0.000 -0.853 7.978) 8.023 8.795 ( 0.000 -4.498 7.799) 9.003 9.026 ( -0.000 1.122 6.315) 6.414 9.029 ( 0.000 -11.710 0.567) 11.723 9.134 ( -0.000 -1.186 4.774) 4.920 9.203 ( -0.000 2.955 -0.267) 2.967 9.436 ( 0.000 -6.109 -7.224) 9.460 9.476 ( -0.000 0.463 4.198) 4.223 9.593 ( 0.000 0.398 -1.447) 1.500 9.673 ( -0.000 12.128 8.835) 15.005 9.939 ( 0.000 -4.917 -1.666) 5.192 10.150 ( -0.000 6.546 0.352) 6.556 10.348 ( 0.000 -4.645 2.428) 5.241 10.919 ( -0.000 16.017 -15.520) 22.303 17.164 ( 0.000 -2.692 -0.328) 2.712 17.209 ( 0.000 -14.484 0.023) 14.484 17.339 ( 0.000 -6.197 0.426) 6.211 17.391 ( -0.000 4.065 -0.483) 4.093 17.773 ( -0.000 2.987 0.916) 3.124 17.852 ( 0.000 -1.965 2.523) 3.199 17.999 ( -0.000 3.269 -0.960) 3.407 18.130 ( -0.000 11.602 0.195) 11.603 19.786 ( 0.000 0.234 -5.346) 5.351 21.157 ( 0.000 -5.686 -3.804) 6.841 21.604 ( 0.000 -4.316 -0.608) 4.359 22.058 ( -0.000 -0.134 2.191) 2.195 26.817 ( -0.000 2.603 3.073) 4.027 26.903 ( -0.000 1.499 -0.328) 1.535 27.168 ( 0.000 -2.551 -1.700) 3.066 27.287 ( 0.000 -1.998 -0.093) 2.001 36.212 ( 0.000 -0.902 -3.487) 3.601 36.434 ( -0.000 5.036 -4.816) 6.969 36.565 ( -0.000 7.839 -4.352) 8.966 36.979 ( -0.000 21.312 -12.893) 24.908 37.228 ( 0.000 -7.111 11.201) 13.268 37.670 ( -0.000 4.796 14.763) 15.522 38.067 ( 0.000 -23.455 2.502) 23.588 39.528 ( -0.000 16.149 6.330) 17.345 ======================= Grid point 95 (36/65) ======================= q-point: ( 0.50 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.916 ( 6.572 -3.177 7.152) 10.220 2.561 ( 1.030 0.701 14.477) 14.530 3.064 ( -12.960 11.638 3.609) 17.788 3.173 ( 7.866 13.501 15.367) 21.916 3.505 ( 12.807 12.468 2.045) 17.990 3.634 ( -2.687 -9.702 0.278) 10.072 4.185 ( -12.897 -9.428 -5.829) 17.006 4.618 ( -8.366 7.526 9.833) 14.944 4.788 ( 4.156 5.537 -8.442) 10.918 4.867 ( -8.596 17.066 1.420) 19.161 5.182 ( 16.897 12.668 4.561) 21.605 5.485 ( 6.119 -19.770 -5.657) 21.454 5.654 ( 1.116 -16.312 -0.984) 16.379 6.162 ( -2.334 -7.859 -5.955) 10.133 6.224 ( 3.426 -8.542 9.644) 13.331 6.690 ( -3.562 -8.686 -1.114) 9.454 6.885 ( -4.216 1.763 -1.538) 4.822 6.962 ( -5.389 1.097 -10.213) 11.599 7.131 ( -5.831 -6.412 9.925) 13.176 7.200 ( 1.100 3.849 -11.332) 12.019 7.418 ( 3.826 -6.038 -2.262) 7.497 7.476 ( 6.551 -0.932 -5.415) 8.550 7.629 ( -1.446 -3.290 0.485) 3.627 7.733 ( 8.069 6.082 1.745) 10.254 7.951 ( -1.927 9.975 -4.423) 11.080 8.043 ( 1.112 4.488 -3.777) 5.970 8.173 ( 3.450 4.980 -4.874) 7.776 8.434 ( -6.695 3.840 2.625) 8.152 8.672 ( 4.585 -0.185 0.498) 4.616 8.809 ( -2.672 -7.832 5.231) 9.790 8.919 ( -3.206 -3.968 2.314) 5.602 9.036 ( -6.309 2.098 -1.804) 6.889 9.132 ( -8.869 0.947 0.739) 8.951 9.186 ( 5.894 -6.473 3.893) 9.581 9.359 ( 2.058 -3.775 -4.276) 6.064 9.416 ( -18.582 -5.719 1.395) 19.492 9.563 ( -3.888 1.034 6.679) 7.797 9.623 ( -8.729 2.478 1.974) 9.286 10.051 ( 7.464 6.413 -0.768) 9.870 10.091 ( -4.127 5.512 2.448) 7.308 10.727 ( 37.048 1.114 0.347) 37.066 10.879 ( -0.470 8.843 -11.851) 14.794 17.095 ( -4.276 -4.740 0.404) 6.397 17.109 ( 0.803 -10.865 -0.301) 10.899 17.328 ( 3.859 -4.437 0.344) 5.890 17.378 ( -5.712 3.649 -0.151) 6.780 17.813 ( 2.682 1.495 0.913) 3.204 17.908 ( 5.163 -1.195 0.609) 5.335 18.021 ( 1.426 2.141 -0.373) 2.599 18.191 ( -4.838 10.629 -0.088) 11.678 19.761 ( -0.002 -0.005 0.525) 0.525 21.038 ( -1.293 -1.007 -10.521) 10.648 21.581 ( -1.456 -4.404 5.276) 7.025 22.069 ( -0.112 -0.153 0.104) 0.216 26.883 ( 1.862 2.394 2.490) 3.924 26.907 ( -1.058 1.215 -0.026) 1.612 27.123 ( -1.112 -2.344 -1.124) 2.827 27.267 ( 0.113 -1.474 -0.670) 1.623 36.198 ( 2.221 0.010 -1.084) 2.471 36.446 ( 1.488 4.927 -2.199) 5.597 36.588 ( -0.037 8.459 -5.653) 10.175 37.022 ( 2.483 15.185 -11.149) 19.001 37.259 ( -2.881 -5.183 6.250) 8.615 37.848 ( -1.741 -15.588 6.497) 16.977 37.938 ( 4.457 -5.009 13.785) 15.329 39.710 ( 3.430 12.185 -0.206) 12.660 ======================= Grid point 96 (37/65) ======================= q-point: (-0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.109 ( -1.658 -1.941 18.018) 18.198 2.649 ( 7.020 -5.134 4.586) 9.832 3.078 ( -10.756 4.110 11.467) 16.250 3.365 ( -10.958 -5.611 12.593) 17.611 3.606 ( 2.064 -3.758 0.353) 4.302 3.808 ( 6.009 0.599 7.357) 9.518 3.964 ( 0.684 12.550 3.788) 13.127 4.452 ( -12.372 -2.461 -16.173) 20.511 4.739 ( -4.319 3.264 -10.408) 11.732 4.901 ( 4.370 4.149 7.158) 9.357 5.354 ( 4.913 -4.385 -5.346) 8.482 5.508 ( 5.295 7.371 -5.586) 10.657 5.632 ( 8.697 -10.173 -2.110) 13.549 6.038 ( -1.017 -3.168 -6.048) 6.903 6.420 ( 4.536 5.528 14.323) 16.008 6.557 ( -6.586 -7.853 2.106) 10.463 6.632 ( 0.323 -7.093 -14.032) 15.726 6.899 ( -4.804 3.278 2.872) 6.487 7.039 ( -3.146 -2.223 -6.391) 7.462 7.179 ( -8.234 -1.449 -1.979) 8.592 7.464 ( 3.886 2.805 5.405) 7.224 7.519 ( 7.065 -5.382 -0.286) 8.886 7.623 ( 1.084 1.809 8.326) 8.589 7.931 ( 3.987 5.171 1.690) 6.745 8.002 ( 5.355 4.195 -5.264) 8.601 8.039 ( -3.014 10.478 -1.682) 11.032 8.197 ( 4.575 2.168 -5.646) 7.583 8.430 ( 0.763 0.064 2.706) 2.812 8.634 ( -2.722 -8.642 1.341) 9.159 8.759 ( 0.179 2.248 -3.659) 4.298 8.863 ( -11.199 -2.333 -1.139) 11.496 8.886 ( -6.722 -2.704 1.565) 7.413 9.055 ( -4.136 -0.496 2.520) 4.869 9.105 ( -11.398 -4.969 0.525) 12.445 9.267 ( 4.999 -7.840 0.143) 9.300 9.292 ( 0.853 -0.392 -6.403) 6.472 9.562 ( -5.229 -0.810 4.573) 6.993 9.619 ( -1.106 -1.259 6.995) 7.193 10.032 ( -3.592 5.707 -1.693) 6.952 10.274 ( 6.113 6.443 1.089) 8.948 10.803 ( -7.718 8.589 -3.328) 12.017 11.293 ( 38.879 3.009 -3.966) 39.197 16.995 ( -5.067 -2.056 0.157) 5.471 17.047 ( 3.373 -9.824 -0.445) 10.397 17.306 ( -6.543 1.981 0.513) 6.855 17.373 ( 5.947 -2.972 0.001) 6.648 17.891 ( 2.444 3.141 0.144) 3.982 17.944 ( 1.483 0.998 -0.896) 1.999 18.084 ( 5.430 -1.943 1.113) 5.873 18.167 ( -7.871 7.900 -0.989) 11.195 19.802 ( 0.288 -0.075 7.285) 7.291 20.881 ( -1.590 1.556 -15.320) 15.481 21.605 ( -1.619 -3.007 9.203) 9.816 22.055 ( -0.248 -0.154 -1.972) 1.993 26.888 ( -2.788 0.408 0.421) 2.849 26.957 ( 3.598 1.018 0.633) 3.793 27.079 ( -2.038 -1.207 0.640) 2.453 27.255 ( 0.819 -0.547 -1.429) 1.735 36.254 ( 4.657 0.556 1.454) 4.911 36.519 ( 3.229 5.610 1.426) 6.628 36.578 ( -0.472 6.596 -7.033) 9.654 37.045 ( -2.706 6.811 -2.977) 7.910 37.208 ( -0.596 -2.678 -2.274) 3.564 37.657 ( -1.651 -13.490 -7.055) 15.313 38.243 ( 5.329 -3.591 27.575) 28.314 39.807 ( 4.681 7.437 -9.146) 12.683 ======================= Grid point 97 (38/65) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.160 ( -16.186 0.720 23.006) 28.139 2.805 ( -16.904 -9.221 -0.681) 19.268 2.883 ( 1.802 -5.840 8.059) 10.114 3.290 ( -2.207 -11.556 9.800) 15.312 3.536 ( -4.549 -4.889 2.520) 7.137 3.981 ( -6.345 -10.599 -14.321) 18.913 4.077 ( 6.667 3.207 16.501) 18.083 4.227 ( -7.445 18.689 -0.092) 20.118 4.656 ( 10.565 -2.454 -7.522) 13.199 5.108 ( 3.868 3.602 8.592) 10.087 5.319 ( 1.013 6.790 -7.970) 10.519 5.540 ( 7.113 5.126 -10.935) 14.016 5.600 ( -0.563 -5.925 -4.440) 7.425 5.875 ( -1.946 -0.769 -15.413) 15.554 6.222 ( -19.395 -1.569 -0.523) 19.466 6.621 ( 12.010 -12.075 0.637) 17.042 6.767 ( -12.704 1.897 0.289) 12.848 6.790 ( -0.825 1.670 4.675) 5.032 6.949 ( -1.282 2.811 1.027) 3.255 7.079 ( 8.966 4.197 1.588) 10.026 7.582 ( 8.091 -2.613 -0.072) 8.503 7.631 ( 1.109 -0.195 12.040) 12.093 7.839 ( 5.972 0.912 8.487) 10.418 7.933 ( -0.943 1.186 -5.631) 5.831 7.967 ( 1.821 2.085 -4.553) 5.328 8.172 ( -1.763 8.438 6.845) 11.008 8.244 ( 6.938 2.624 -6.640) 9.955 8.455 ( -3.013 -1.022 -0.809) 3.283 8.599 ( 3.704 -5.052 2.377) 6.700 8.707 ( -4.879 0.979 1.700) 5.259 8.714 ( -7.567 -3.043 2.186) 8.444 8.785 ( 2.914 1.342 -6.388) 7.148 8.980 ( -5.988 -3.980 2.115) 7.494 9.068 ( 4.400 -1.236 1.405) 4.781 9.115 ( -7.035 -1.152 -6.728) 9.803 9.316 ( 5.713 -6.285 -3.245) 9.093 9.550 ( -2.245 -2.505 5.061) 6.076 9.636 ( -0.817 -4.110 2.543) 4.902 10.026 ( -3.792 5.873 1.043) 7.068 10.330 ( 2.726 -3.027 -5.995) 7.248 10.773 ( -15.274 17.738 9.503) 25.263 11.769 ( 33.217 2.254 -11.633) 35.267 16.943 ( -0.491 0.459 0.017) 0.672 17.034 ( 4.549 -5.347 -0.822) 7.068 17.253 ( -3.467 1.160 1.362) 3.901 17.435 ( 6.239 -3.114 -1.492) 7.131 17.886 ( -5.477 4.789 -0.036) 7.276 17.989 ( -0.649 3.613 -0.826) 3.763 18.079 ( -3.506 -0.170 -0.492) 3.544 18.150 ( 2.881 -3.000 0.207) 4.164 19.935 ( 2.208 -0.008 14.850) 15.013 20.688 ( -2.389 2.237 -18.382) 18.671 21.676 ( -1.011 -1.551 10.855) 11.011 22.016 ( -0.396 -0.134 -4.217) 4.238 26.846 ( -4.070 0.047 1.094) 4.215 26.983 ( 1.632 -2.039 -2.566) 3.661 27.090 ( 0.561 1.435 3.705) 4.013 27.247 ( 1.125 -0.037 -2.357) 2.612 36.359 ( 5.039 -0.031 3.364) 6.058 36.539 ( 0.170 3.445 -7.399) 8.164 36.658 ( 3.446 5.687 5.650) 8.726 36.996 ( -7.307 2.639 2.664) 8.212 37.185 ( 5.032 0.462 -6.669) 8.367 37.441 ( -1.605 -8.505 -10.634) 13.711 38.581 ( 2.281 -4.531 30.136) 30.560 39.744 ( 2.069 3.055 -21.701) 22.013 ======================= Grid point 98 (39/65) ======================= q-point: (-0.12 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.220 ( -17.233 2.736 26.848) 32.020 2.377 ( -26.734 0.379 3.662) 26.987 2.791 ( -11.085 -13.773 3.910) 18.107 3.222 ( -19.125 -11.266 -7.002) 23.274 3.399 ( 13.333 -9.630 -4.940) 17.173 3.863 ( 13.561 -11.553 -0.697) 17.828 4.150 ( -13.271 12.489 -2.939) 18.460 4.392 ( -4.863 10.892 24.218) 26.996 4.746 ( 8.611 -5.429 -8.338) 13.159 5.108 ( -11.871 4.004 -6.501) 14.115 5.292 ( -10.483 -1.932 4.095) 11.419 5.512 ( 2.031 12.245 -15.936) 20.200 5.610 ( 11.759 3.103 -2.654) 12.448 5.763 ( 7.978 1.325 -2.971) 8.615 6.052 ( 0.011 -0.343 2.269) 2.295 6.592 ( -1.443 -3.919 3.011) 5.148 6.648 ( 6.327 -7.368 -6.411) 11.637 6.908 ( 10.032 -8.919 5.219) 14.403 7.050 ( 0.452 14.823 2.440) 15.029 7.323 ( 7.659 1.866 4.853) 9.257 7.683 ( 3.342 -2.951 -0.488) 4.485 7.738 ( 0.215 2.843 -1.462) 3.204 7.785 ( 2.353 -3.051 5.116) 6.404 7.940 ( 1.327 -0.345 -5.579) 5.745 8.061 ( 1.663 2.906 3.965) 5.189 8.264 ( -0.525 2.240 5.347) 5.821 8.269 ( -11.999 0.901 -1.186) 12.091 8.290 ( -0.463 1.324 0.816) 1.623 8.624 ( -2.679 -0.408 -1.549) 3.121 8.665 ( 0.700 -4.749 5.500) 7.300 8.712 ( -0.667 -1.963 -1.241) 2.416 8.821 ( 2.678 0.711 -0.206) 2.779 8.871 ( -1.593 -2.275 -1.902) 3.366 8.990 ( 0.391 1.161 -4.488) 4.652 9.211 ( 12.071 -1.450 2.802) 12.477 9.269 ( 1.449 -7.168 -3.550) 8.129 9.525 ( -1.904 -3.265 -0.299) 3.791 9.616 ( 0.859 -2.710 1.610) 3.267 10.028 ( -3.790 4.421 0.907) 5.893 10.218 ( -2.574 -7.578 -3.800) 8.860 10.834 ( -18.291 22.636 13.548) 32.101 11.992 ( 19.267 0.132 -22.406) 29.551 17.003 ( 5.639 3.468 0.994) 6.694 17.071 ( 5.552 -0.501 -1.569) 5.791 17.259 ( 0.200 1.332 2.199) 2.579 17.439 ( 2.452 -5.003 -4.245) 7.005 17.836 ( -7.986 5.133 1.279) 9.579 17.940 ( -5.702 2.905 1.088) 6.491 18.069 ( 1.186 -1.327 -1.170) 2.130 18.130 ( -0.283 -6.162 -0.354) 6.178 20.198 ( 7.641 -0.478 21.442) 22.768 20.459 ( -3.034 1.769 -19.632) 19.944 21.774 ( -0.356 -0.611 10.604) 10.628 21.950 ( -0.498 -0.076 -6.627) 6.646 26.801 ( -4.461 0.397 1.885) 4.859 26.950 ( -0.087 -1.767 -1.909) 2.603 27.163 ( 2.621 0.791 2.878) 3.972 27.234 ( 1.064 -0.027 -2.956) 3.142 36.432 ( 0.631 0.429 -0.818) 1.119 36.497 ( 2.340 -2.602 -2.318) 4.198 36.803 ( -1.666 3.930 9.158) 10.104 36.975 ( -3.518 7.771 0.476) 8.543 37.168 ( 1.731 2.618 -14.242) 14.584 37.320 ( 7.986 -8.952 1.350) 12.072 38.849 ( -4.911 -2.221 26.584) 27.125 39.421 ( -7.502 -0.247 -33.218) 34.056 ======================= Grid point 103 (40/65) ======================= q-point: ( 0.50 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.953 ( -0.000 -6.694 18.461) 19.637 2.696 ( 0.000 -5.782 13.154) 14.369 3.328 ( -0.000 4.109 7.272) 8.352 3.457 ( -0.000 10.562 8.271) 13.415 3.482 ( -0.000 15.153 18.920) 24.240 3.583 ( 0.000 -6.534 -2.912) 7.154 4.096 ( 0.000 -10.348 -10.611) 14.821 4.730 ( -0.000 7.509 -6.557) 9.969 4.763 ( -0.000 7.445 -11.686) 13.856 5.017 ( -0.000 2.445 -4.049) 4.730 5.170 ( 0.000 -16.307 -7.787) 18.071 5.332 ( -0.000 11.848 10.553) 15.867 5.563 ( -0.000 3.481 5.844) 6.802 6.050 ( 0.000 -5.950 -3.011) 6.669 6.185 ( 0.000 -10.092 5.180) 11.343 6.514 ( 0.000 -25.857 -2.896) 26.019 6.846 ( 0.000 3.253 -16.573) 16.889 7.003 ( 0.000 -0.776 -2.170) 2.305 7.162 ( -0.000 12.418 -2.642) 12.696 7.222 ( 0.000 -5.022 1.994) 5.403 7.333 ( 0.000 -2.612 4.232) 4.973 7.425 ( -0.000 5.847 -0.130) 5.849 7.601 ( 0.000 -7.458 5.568) 9.307 7.704 ( -0.000 1.836 2.069) 2.767 8.012 ( -0.000 8.339 -1.171) 8.421 8.085 ( -0.000 12.145 -0.091) 12.145 8.159 ( -0.000 8.412 -6.323) 10.524 8.580 ( 0.000 -5.312 0.897) 5.387 8.610 ( -0.000 12.707 -3.895) 13.290 8.758 ( 0.000 -17.197 2.705) 17.409 8.927 ( 0.000 -3.621 2.171) 4.222 9.049 ( 0.000 -4.676 -1.668) 4.965 9.104 ( 0.000 -3.416 -1.568) 3.759 9.239 ( 0.000 -2.438 -1.786) 3.022 9.281 ( -0.000 4.138 1.005) 4.258 9.569 ( -0.000 0.639 -0.344) 0.726 9.674 ( -0.000 0.698 6.217) 6.256 9.789 ( 0.000 -2.932 -4.196) 5.119 10.005 ( -0.000 4.424 3.170) 5.443 10.235 ( 0.000 -6.992 -0.566) 7.015 10.286 ( -0.000 7.190 -2.160) 7.508 10.912 ( -0.000 11.864 0.713) 11.885 16.995 ( 0.000 -9.303 -0.208) 9.305 17.146 ( 0.000 -1.519 1.907) 2.438 17.254 ( 0.000 -3.657 -0.542) 3.697 17.466 ( -0.000 4.533 0.415) 4.552 17.816 ( 0.000 -4.702 -0.114) 4.703 17.822 ( -0.000 0.741 0.686) 1.010 18.029 ( -0.000 2.708 -0.872) 2.845 18.300 ( -0.000 7.800 -1.033) 7.868 19.799 ( -0.000 -0.125 6.611) 6.612 20.906 ( 0.000 2.311 -16.069) 16.235 21.632 ( 0.000 -4.245 8.878) 9.841 22.059 ( 0.000 -0.205 -1.847) 1.859 26.902 ( -0.000 0.933 0.806) 1.233 26.929 ( -0.000 1.328 0.471) 1.409 27.111 ( 0.000 -1.444 0.575) 1.554 27.242 ( 0.000 -1.151 -1.573) 1.948 36.177 ( -0.000 0.414 0.605) 0.733 36.462 ( -0.000 4.458 0.586) 4.497 36.626 ( -0.000 10.480 -4.696) 11.484 36.965 ( -0.000 15.969 -16.757) 23.147 37.338 ( 0.000 -9.307 10.217) 13.821 37.686 ( 0.000 -17.834 -3.204) 18.120 38.115 ( -0.000 -4.311 25.732) 26.091 39.737 ( -0.000 8.979 -7.331) 11.592 ======================= Grid point 104 (41/65) ======================= q-point: (-0.38 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.203 ( 10.760 -6.915 22.287) 25.696 2.699 ( -7.209 -9.092 9.939) 15.278 3.327 ( -8.518 -4.245 5.701) 11.095 3.494 ( -0.618 -2.509 1.348) 2.915 3.628 ( 0.574 -15.428 -0.480) 15.446 3.757 ( -0.408 8.208 10.598) 13.411 4.044 ( 8.901 8.785 9.667) 15.807 4.453 ( -16.506 -0.668 -18.649) 24.913 4.720 ( -0.390 7.698 -8.399) 11.399 4.955 ( 0.192 1.387 -6.394) 6.545 5.136 ( 12.543 -0.561 -7.533) 14.642 5.442 ( 2.820 -4.498 6.406) 8.319 5.651 ( -12.484 15.565 -0.977) 19.977 5.968 ( -3.930 -6.113 -5.175) 8.921 6.260 ( 10.768 -29.769 1.094) 31.676 6.351 ( 16.970 1.437 1.288) 17.079 6.677 ( -7.238 4.699 -7.103) 11.177 6.926 ( -0.920 -4.003 -2.988) 5.079 7.147 ( -8.858 3.648 2.183) 9.825 7.261 ( -2.377 4.912 -1.633) 5.696 7.381 ( 4.688 2.308 0.977) 5.316 7.537 ( 4.539 5.739 6.041) 9.488 7.683 ( 3.832 0.014 9.042) 9.821 7.800 ( 7.158 -2.342 1.802) 7.744 8.069 ( -5.354 8.328 -0.765) 9.930 8.163 ( 1.062 7.424 -2.549) 7.921 8.187 ( -2.043 13.883 0.398) 14.038 8.489 ( -4.455 -2.494 1.554) 5.337 8.593 ( -2.724 -9.810 -1.669) 10.317 8.680 ( 2.892 0.572 -6.341) 6.993 8.898 ( -1.588 -5.181 0.540) 5.446 8.999 ( -2.162 -0.635 -3.786) 4.406 9.047 ( 4.140 -8.736 -2.479) 9.980 9.183 ( -6.985 1.629 2.323) 7.539 9.276 ( -9.784 -0.322 -3.281) 10.325 9.340 ( -17.301 -0.684 -0.615) 17.325 9.620 ( -2.647 -4.179 1.124) 5.073 9.704 ( -3.190 -1.411 3.771) 5.136 10.088 ( 3.742 1.470 -2.764) 4.879 10.179 ( 1.920 0.910 -1.425) 2.558 10.679 ( 37.947 -0.264 -4.770) 38.247 11.069 ( -4.774 15.374 12.042) 20.104 16.945 ( 1.431 -4.860 -0.066) 5.067 17.088 ( -7.300 -1.287 1.828) 7.634 17.268 ( 4.527 -2.009 -0.706) 5.003 17.442 ( -7.418 2.492 1.089) 7.901 17.817 ( 6.278 -1.610 -0.895) 6.542 17.893 ( 6.074 -1.089 0.413) 6.184 18.041 ( 0.236 1.653 -0.387) 1.714 18.297 ( -4.817 3.929 -2.068) 6.551 19.901 ( 0.463 -0.247 12.253) 12.264 20.740 ( -1.013 4.414 -18.646) 19.188 21.700 ( -0.501 -2.774 10.038) 10.426 22.025 ( -0.174 -0.276 -3.909) 3.923 26.911 ( 1.765 -1.388 -1.267) 2.578 26.934 ( -1.664 0.650 0.978) 2.037 27.116 ( -0.884 0.286 2.583) 2.745 27.219 ( 0.607 -0.174 -2.362) 2.444 36.223 ( 2.965 0.973 2.702) 4.128 36.533 ( 1.620 3.957 2.112) 4.769 36.635 ( -3.199 9.848 -3.308) 10.870 36.958 ( 5.821 12.399 -15.266) 20.510 37.277 ( -5.715 -13.838 6.180) 16.197 37.522 ( -3.210 -7.970 -3.639) 9.331 38.412 ( 6.489 -7.460 29.634) 31.240 39.687 ( 1.140 4.454 -14.879) 15.573 ======================= Grid point 105 (42/65) ======================= q-point: (-0.25 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.550 ( 7.925 -4.525 18.999) 21.077 2.633 ( 2.351 -9.250 4.724) 10.649 3.083 ( -16.497 -10.799 0.102) 19.717 3.272 ( -10.795 -17.649 -6.655) 21.733 3.577 ( 1.032 -3.288 1.792) 3.884 3.900 ( -16.706 -5.639 -11.399) 20.996 4.049 ( 15.365 -2.554 11.675) 19.466 4.477 ( 5.004 -0.870 16.494) 17.259 4.674 ( -12.030 25.767 -2.232) 28.524 4.940 ( 13.291 1.606 -20.641) 24.602 5.246 ( 5.703 2.277 1.299) 6.276 5.474 ( -1.094 -0.354 -4.492) 4.637 5.581 ( -0.650 9.678 -1.386) 9.798 5.749 ( -4.380 -4.788 -7.902) 10.225 6.246 ( 15.802 -22.973 -0.083) 27.883 6.478 ( -10.203 1.865 3.594) 10.977 6.714 ( 7.085 -1.216 0.059) 7.189 6.919 ( 3.440 1.753 -0.024) 3.861 7.070 ( -7.304 -1.102 -2.552) 7.815 7.148 ( -10.629 12.278 0.377) 16.244 7.509 ( 5.006 2.277 6.585) 8.580 7.713 ( 2.932 4.776 1.913) 5.922 7.814 ( 0.241 -0.877 0.348) 0.974 7.918 ( 7.147 3.683 7.486) 10.986 7.966 ( -5.615 0.941 -3.690) 6.785 8.158 ( -0.294 5.610 -4.703) 7.326 8.336 ( -0.878 1.966 8.214) 8.492 8.476 ( -0.523 2.370 -0.955) 2.608 8.522 ( 4.284 -3.184 2.982) 6.114 8.650 ( 3.988 3.057 -8.689) 10.037 8.797 ( -7.014 -4.176 0.015) 8.163 8.841 ( -11.283 0.529 -3.706) 11.888 8.982 ( -0.970 -5.680 -0.875) 5.829 9.085 ( 5.499 -9.456 -3.221) 11.403 9.153 ( -6.482 3.401 0.308) 7.327 9.201 ( -8.881 1.386 -0.986) 9.042 9.590 ( -0.236 -4.887 2.596) 5.539 9.658 ( -4.088 -2.936 1.038) 5.139 10.116 ( 2.929 -1.737 -0.079) 3.406 10.189 ( 0.288 0.390 -2.324) 2.374 11.145 ( 35.503 -0.630 -10.269) 36.964 11.262 ( -9.610 18.065 16.689) 26.405 16.952 ( 2.503 -0.097 -0.369) 2.532 16.999 ( -5.434 0.738 1.123) 5.598 17.312 ( 4.841 -1.522 -1.827) 5.393 17.363 ( -6.873 1.195 2.178) 7.308 17.911 ( 8.181 -0.992 -1.177) 8.324 17.958 ( 1.691 1.020 0.983) 2.206 18.060 ( 2.164 -1.738 0.205) 2.783 18.192 ( -8.081 0.050 -2.206) 8.377 20.073 ( 2.067 -0.585 17.096) 17.230 20.547 ( -2.592 4.967 -20.087) 20.854 21.784 ( -0.294 -1.416 9.868) 9.973 21.964 ( -0.385 -0.321 -6.229) 6.250 26.904 ( 2.426 -2.853 -2.288) 4.389 26.915 ( -3.030 0.174 1.553) 3.409 27.144 ( -0.696 1.194 3.514) 3.776 27.204 ( 0.885 0.585 -3.013) 3.194 36.328 ( 4.649 0.447 4.609) 6.562 36.525 ( -3.308 3.908 -5.419) 7.455 36.740 ( 3.419 6.907 8.003) 11.111 36.987 ( 5.701 9.800 -13.754) 17.824 37.147 ( -2.391 -13.057 4.929) 14.160 37.352 ( -8.219 -1.951 -5.142) 9.889 38.789 ( 7.897 -8.095 32.005) 33.944 39.508 ( -1.006 0.703 -23.416) 23.448 ======================= Grid point 106 (43/65) ======================= q-point: (-0.12 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.635 ( -7.140 -4.473 -11.148) 13.974 2.635 ( -0.304 -8.420 11.148) 13.974 2.908 ( 0.095 -11.082 -18.763) 21.791 2.908 ( -9.645 -5.459 18.763) 21.791 3.519 ( 3.633 -15.691 -6.972) 17.551 3.519 ( -15.406 -4.699 6.972) 17.551 4.440 ( 0.731 4.308 -11.781) 12.565 4.440 ( 3.365 2.787 11.781) 12.565 4.865 ( 15.103 -1.212 -23.071) 27.602 4.865 ( -8.601 12.474 23.071) 27.602 5.415 ( 5.088 3.209 -8.092) 10.083 5.415 ( 0.235 6.011 8.092) 10.083 5.684 ( 3.937 3.243 -5.683) 7.636 5.684 ( 0.840 5.031 5.683) 7.636 6.278 ( 13.343 -18.665 -3.224) 23.169 6.278 ( -22.836 2.222 3.224) 23.169 6.721 ( 0.983 -7.281 -3.689) 8.221 6.721 ( -6.797 -2.789 3.689) 8.221 7.210 ( 10.097 6.806 -2.758) 12.485 7.210 ( 0.845 12.147 2.758) 12.485 7.684 ( -2.900 1.965 -9.654) 10.270 7.684 ( 3.152 -1.529 9.654) 10.270 7.845 ( -0.071 1.292 -9.319) 9.408 7.845 ( 1.155 0.584 9.319) 9.408 8.143 ( 0.827 3.241 -7.451) 8.168 8.143 ( 2.393 2.337 7.451) 8.168 8.398 ( -5.007 0.682 -8.062) 9.515 8.398 ( 3.094 -3.995 8.062) 9.515 8.633 ( -5.537 -1.662 -5.280) 7.830 8.633 ( 1.329 -5.626 5.280) 7.830 8.720 ( 4.151 2.553 -2.816) 5.628 8.720 ( 0.135 4.871 2.816) 5.628 8.997 ( -2.768 -1.855 -5.345) 6.298 8.997 ( -0.222 -3.324 5.345) 6.298 9.115 ( 1.319 -1.228 -4.024) 4.409 9.115 ( -1.723 0.528 4.024) 4.409 9.573 ( -1.400 -3.060 -0.909) 3.486 9.573 ( -1.950 -2.743 0.909) 3.486 10.131 ( -0.048 -4.062 -3.986) 5.692 10.131 ( -3.494 -2.073 3.986) 5.692 11.436 ( 25.808 -2.480 -17.834) 31.469 11.436 ( -15.052 21.111 17.834) 31.469 17.000 ( 3.242 3.402 -1.525) 4.941 17.000 ( 1.325 4.509 1.525) 4.941 17.326 ( 2.618 -2.459 -3.465) 4.991 17.326 ( -3.439 1.037 3.465) 4.991 17.983 ( 4.163 -1.785 -1.804) 4.876 17.983 ( -3.628 2.713 1.804) 4.876 18.055 ( 0.973 -5.266 -1.652) 5.605 18.055 ( -5.047 -1.791 1.652) 5.605 20.318 ( -3.843 3.788 -20.222) 20.929 20.318 ( 5.202 -1.434 20.222) 20.929 21.875 ( -0.532 -0.271 -8.658) 8.678 21.875 ( 0.031 -0.597 8.658) 8.678 26.889 ( 2.275 -2.930 -2.232) 4.329 26.889 ( -3.675 0.506 2.232) 4.329 27.187 ( 0.758 0.605 -3.338) 3.476 27.187 ( 0.145 0.959 3.338) 3.476 36.439 ( -3.048 1.775 -5.492) 6.527 36.439 ( 3.062 -1.752 5.492) 6.527 36.966 ( 2.946 5.430 -13.224) 14.596 36.966 ( 3.230 5.266 13.224) 14.596 37.154 ( -6.479 0.616 -7.383) 9.842 37.154 ( 3.773 -5.303 7.383) 9.842 39.158 ( -5.971 -0.742 -31.617) 32.184 39.158 ( 2.343 -5.542 31.617) 32.184 ======================= Grid point 113 (44/65) ======================= q-point: (-0.38 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.255 ( 0.000 -8.141 13.952) 16.153 2.744 ( 0.000 -19.466 7.527) 20.871 3.367 ( 0.000 -22.027 -9.156) 23.854 3.417 ( 0.000 -13.620 10.739) 17.344 3.457 ( 0.000 -1.699 -0.351) 1.735 3.920 ( -0.000 19.070 -8.341) 20.814 4.256 ( -0.000 -0.826 29.176) 29.188 4.407 ( 0.000 -2.495 -17.545) 17.722 4.689 ( -0.000 7.424 -6.705) 10.004 4.831 ( -0.000 11.696 -16.136) 19.929 4.991 ( -0.000 3.833 2.766) 4.727 5.517 ( -0.000 -1.327 7.949) 8.059 5.778 ( 0.000 -36.133 -4.421) 36.402 5.848 ( 0.000 -8.809 -9.217) 12.750 6.064 ( -0.000 18.476 -2.345) 18.625 6.243 ( -0.000 8.581 9.100) 12.508 6.705 ( -0.000 2.306 -1.563) 2.786 6.867 ( 0.000 -2.245 -3.617) 4.257 7.201 ( 0.000 -2.210 -0.559) 2.280 7.336 ( -0.000 10.322 -6.022) 11.950 7.454 ( -0.000 8.472 7.666) 11.426 7.540 ( -0.000 3.386 0.799) 3.479 7.787 ( -0.000 3.795 13.448) 13.973 7.814 ( -0.000 -0.327 6.658) 6.666 8.088 ( 0.000 3.098 -7.506) 8.121 8.283 ( -0.000 9.286 -5.422) 10.753 8.311 ( -0.000 8.870 11.014) 14.142 8.494 ( 0.000 -15.849 0.392) 15.854 8.536 ( -0.000 1.192 2.821) 3.062 8.562 ( 0.000 5.124 -16.118) 16.913 8.800 ( 0.000 -12.784 -5.082) 13.757 8.889 ( 0.000 -5.997 3.496) 6.941 9.021 ( 0.000 0.884 -4.948) 5.026 9.265 ( -0.000 5.391 -0.797) 5.449 9.334 ( 0.000 -0.508 -0.409) 0.653 9.529 ( 0.000 -1.173 -1.200) 1.678 9.685 ( -0.000 2.450 -2.849) 3.757 9.730 ( 0.000 -3.845 0.464) 3.873 9.896 ( 0.000 -7.833 -5.684) 9.678 10.233 ( -0.000 0.257 4.635) 4.643 10.268 ( 0.000 0.183 -3.974) 3.978 11.405 ( -0.000 14.764 19.224) 24.239 16.919 ( -0.000 0.278 0.413) 0.498 17.193 ( -0.000 -1.070 4.307) 4.438 17.199 ( 0.000 -0.173 -1.388) 1.399 17.542 ( -0.000 0.961 1.753) 1.999 17.714 ( 0.000 -2.364 -3.145) 3.934 17.825 ( 0.000 -1.276 0.061) 1.278 18.056 ( -0.000 1.683 -0.030) 1.683 18.324 ( 0.000 0.039 -2.542) 2.542 20.046 ( -0.000 -0.615 15.996) 16.008 20.588 ( 0.000 7.023 -20.288) 21.469 21.789 ( -0.000 -1.860 9.546) 9.726 21.970 ( 0.000 -0.471 -6.036) 6.054 26.862 ( 0.000 -2.898 -1.958) 3.497 26.962 ( -0.000 -0.218 1.364) 1.381 27.160 ( -0.000 0.975 3.226) 3.370 27.190 ( 0.000 1.181 -2.889) 3.121 36.251 ( -0.000 1.918 4.390) 4.791 36.585 ( -0.000 3.337 2.322) 4.065 36.729 ( -0.000 8.684 0.832) 8.724 36.835 ( -0.000 9.816 -14.667) 17.649 37.189 ( 0.000 -16.845 -0.494) 16.852 37.541 ( -0.000 1.122 0.878) 1.424 38.601 ( -0.000 -12.271 31.575) 33.876 39.523 ( 0.000 0.787 -18.559) 18.575 ======================= Grid point 114 (45/65) ======================= q-point: (-0.25 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.316 ( 10.124 -7.864 -6.209) 14.244 2.566 ( 0.229 -27.481 -1.773) 27.539 3.074 ( 1.254 -21.524 -10.613) 24.031 3.292 ( -12.756 -11.720 13.935) 22.232 3.542 ( 1.519 -5.646 2.938) 6.543 3.959 ( 0.968 5.771 -0.575) 5.880 4.088 ( -14.963 4.236 -8.779) 17.858 4.442 ( 13.059 -2.798 -12.722) 18.445 4.706 ( -3.377 0.049 6.117) 6.987 5.026 ( 9.774 18.907 11.283) 24.089 5.126 ( -0.134 2.639 5.870) 6.438 5.350 ( 5.683 -22.704 -7.600) 24.608 5.640 ( -3.722 -0.123 2.574) 4.527 5.725 ( -1.559 2.629 -4.157) 5.159 6.073 ( -4.809 8.064 -0.629) 9.410 6.547 ( 9.884 5.868 3.602) 12.045 6.687 ( -4.642 0.389 2.126) 5.120 6.855 ( 5.007 3.651 -2.543) 6.698 7.133 ( -5.515 -1.029 -4.584) 7.245 7.325 ( -4.337 12.454 -4.608) 13.969 7.584 ( 1.414 3.298 8.945) 9.637 7.673 ( 5.206 4.558 1.091) 7.005 7.877 ( -0.301 -0.546 5.324) 5.360 7.963 ( -1.465 3.968 3.205) 5.306 7.999 ( -2.312 0.824 -1.699) 2.985 8.206 ( -3.594 2.663 -3.112) 5.449 8.324 ( -1.162 -13.486 -0.881) 13.564 8.415 ( 1.270 2.282 -15.757) 15.972 8.552 ( 7.009 2.644 7.928) 10.907 8.590 ( -1.145 3.385 4.108) 5.445 8.737 ( 7.169 -6.237 -5.514) 10.987 8.881 ( -1.205 -5.086 3.992) 6.576 8.941 ( -4.067 2.775 -5.266) 7.210 9.149 ( -19.035 -1.987 -4.743) 19.717 9.272 ( -5.469 8.100 -2.652) 10.127 9.361 ( -9.974 -1.549 2.516) 10.402 9.588 ( -3.726 -4.163 1.492) 5.783 9.684 ( -2.335 -2.560 -0.579) 3.513 9.930 ( 10.723 -2.526 -3.283) 11.496 10.264 ( -2.638 -1.322 4.399) 5.297 10.520 ( 32.416 -2.345 -7.879) 33.442 11.718 ( -4.496 14.140 22.585) 27.023 16.950 ( 0.520 4.645 0.304) 4.684 17.123 ( -7.654 0.583 1.842) 7.894 17.243 ( 1.849 0.725 -0.382) 2.022 17.500 ( -6.714 -0.810 2.897) 7.357 17.743 ( 9.126 -1.613 -2.769) 9.672 17.874 ( 6.692 -2.013 -0.143) 6.990 18.066 ( -0.455 0.836 0.654) 1.155 18.251 ( -4.425 -2.916 -2.148) 5.718 20.233 ( 1.212 -1.123 18.631) 18.704 20.415 ( -2.122 8.203 -21.484) 23.095 21.874 ( 0.028 -0.996 8.376) 8.435 21.886 ( -0.222 -0.628 -8.400) 8.426 26.823 ( 1.494 -3.629 -2.084) 4.444 26.961 ( -1.211 -1.104 1.572) 2.271 27.176 ( 0.069 2.479 -2.958) 3.860 27.200 ( -0.475 1.108 3.244) 3.461 36.343 ( 2.245 2.068 5.683) 6.451 36.572 ( -4.820 3.002 -3.117) 6.477 36.794 ( 3.809 3.951 -3.244) 6.375 36.862 ( 5.092 5.703 -1.865) 7.870 37.075 ( -0.009 -8.793 2.922) 9.266 37.485 ( -9.516 3.009 -1.416) 10.080 38.882 ( 9.596 -13.744 23.721) 29.046 39.314 ( -2.307 -2.060 -12.582) 12.957 ======================= Grid point 122 (46/65) ======================= q-point: (-0.25 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.008 ( 0.000 -10.399 -23.408) 25.614 2.239 ( 0.000 -37.918 -5.362) 38.296 2.767 ( 0.000 -17.732 -8.561) 19.690 3.364 ( 0.000 -16.804 -0.899) 16.828 3.513 ( 0.000 -20.494 10.350) 22.959 3.953 ( 0.000 -6.237 -3.478) 7.142 4.126 ( 0.000 -0.934 -12.514) 12.549 4.209 ( -0.000 20.814 -8.729) 22.571 4.832 ( -0.000 3.662 7.978) 8.778 4.964 ( 0.000 -26.372 -4.861) 26.816 5.061 ( 0.000 -8.329 14.764) 16.951 5.459 ( -0.000 23.861 13.625) 27.477 5.767 ( -0.000 18.904 0.868) 18.924 5.785 ( -0.000 5.982 4.487) 7.478 6.158 ( -0.000 6.013 -7.692) 9.763 6.581 ( -0.000 9.730 3.474) 10.331 6.765 ( -0.000 -0.910 5.476) 5.551 6.796 ( -0.000 3.296 -5.094) 6.067 7.108 ( 0.000 1.463 -8.316) 8.444 7.409 ( -0.000 15.227 -6.471) 16.545 7.682 ( -0.000 3.727 5.042) 6.270 7.708 ( -0.000 -1.834 8.888) 9.075 7.915 ( 0.000 -1.198 2.375) 2.660 7.969 ( 0.000 -0.156 -4.296) 4.299 8.068 ( -0.000 0.346 -0.562) 0.660 8.179 ( 0.000 -8.390 3.929) 9.264 8.181 ( 0.000 1.256 -19.559) 19.600 8.284 ( 0.000 -3.545 -2.684) 4.447 8.413 ( 0.000 -12.601 0.643) 12.618 8.675 ( -0.000 2.277 3.231) 3.952 8.710 ( -0.000 1.800 5.984) 6.249 8.920 ( 0.000 3.244 -7.600) 8.263 8.941 ( -0.000 2.576 5.085) 5.700 9.251 ( 0.000 -0.763 -3.728) 3.805 9.321 ( -0.000 6.894 -3.602) 7.778 9.490 ( 0.000 -2.742 -1.643) 3.197 9.616 ( 0.000 -0.364 -6.051) 6.062 9.706 ( 0.000 -3.029 -1.551) 3.403 9.773 ( -0.000 0.895 6.767) 6.826 10.140 ( 0.000 -3.832 -3.882) 5.455 10.309 ( 0.000 -3.726 3.524) 5.128 12.115 ( -0.000 9.996 27.068) 28.855 17.010 ( -0.000 8.167 0.762) 8.203 17.198 ( -0.000 3.686 -1.238) 3.888 17.287 ( -0.000 -1.191 6.025) 6.142 17.530 ( 0.000 -6.015 0.917) 6.085 17.652 ( -0.000 3.886 -3.441) 5.191 17.787 ( 0.000 -2.848 -0.240) 2.858 18.079 ( -0.000 -0.350 0.931) 0.994 18.225 ( 0.000 -5.125 -1.864) 5.453 20.273 ( -0.000 10.719 -23.416) 25.753 20.418 ( -0.000 -1.500 19.339) 19.397 21.780 ( 0.000 -0.884 -10.569) 10.606 21.947 ( -0.000 -0.576 6.604) 6.629 26.759 ( 0.000 -4.000 -1.783) 4.380 26.967 ( 0.000 -2.290 1.023) 2.509 27.178 ( -0.000 4.175 -2.188) 4.714 27.245 ( -0.000 0.912 2.835) 2.978 36.412 ( -0.000 3.255 5.055) 6.013 36.611 ( 0.000 0.047 -1.685) 1.686 36.720 ( -0.000 6.421 -6.452) 9.103 36.805 ( 0.000 -6.770 -1.150) 6.867 37.147 ( -0.000 2.757 13.252) 13.536 37.572 ( -0.000 5.656 -4.403) 7.168 38.754 ( 0.000 -13.290 -10.821) 17.138 39.354 ( -0.000 -9.919 26.470) 28.267 ======================= Grid point 151 (47/65) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( -0.000 -0.000 22.191) 22.191 1.869 ( -0.000 -0.000 22.191) 22.191 2.305 ( 0.000 0.000 -1.751) 1.751 2.305 ( -0.000 -0.000 -1.751) 1.751 3.466 ( -0.000 -0.000 47.095) 47.095 3.656 ( 0.000 0.000 -29.950) 29.950 4.239 ( 0.000 -0.000 9.009) 9.009 4.239 ( -0.000 -0.000 9.009) 9.009 4.579 ( 0.000 0.000 1.216) 1.216 4.579 ( -0.000 -0.000 1.216) 1.216 4.829 ( 0.000 0.000 -13.254) 13.254 6.314 ( 0.000 0.000 -0.889) 0.889 6.314 ( 0.000 0.000 -0.889) 0.889 6.566 ( 0.000 0.000 -5.652) 5.652 6.761 ( 0.000 0.000 -1.153) 1.153 6.761 ( -0.000 -0.000 -1.153) 1.153 6.786 ( 0.000 0.000 -13.749) 13.749 7.077 ( 0.000 0.000 -17.905) 17.905 7.319 ( 0.000 0.000 -5.959) 5.959 7.319 ( 0.000 0.000 -5.959) 5.959 7.481 ( -0.000 -0.000 4.319) 4.319 7.613 ( 0.000 0.000 -5.842) 5.842 7.709 ( 0.000 0.000 -7.266) 7.266 7.709 ( 0.000 0.000 -7.266) 7.266 7.962 ( -0.000 -0.000 21.204) 21.204 8.041 ( 0.000 0.000 -2.340) 2.340 8.041 ( 0.000 0.000 -2.340) 2.340 8.301 ( 0.000 0.000 0.492) 0.492 8.301 ( 0.000 -0.000 0.492) 0.492 8.889 ( -0.000 -0.000 17.294) 17.294 9.034 ( 0.000 0.000 -2.835) 2.835 9.034 ( 0.000 0.000 -2.835) 2.835 9.230 ( -0.000 -0.000 1.616) 1.616 9.319 ( -0.000 -0.000 9.513) 9.513 9.362 ( 0.000 0.000 -1.557) 1.557 9.362 ( 0.000 0.000 -1.557) 1.557 9.691 ( 0.000 0.000 -8.424) 8.424 9.691 ( 0.000 0.000 -8.424) 8.424 10.130 ( 0.000 0.000 -2.037) 2.037 10.130 ( 0.000 0.000 -2.037) 2.037 10.215 ( -0.000 -0.000 12.182) 12.182 10.309 ( -0.000 -0.000 4.483) 4.483 17.289 ( 0.000 0.000 -0.941) 0.941 17.289 ( 0.000 0.000 -0.941) 0.941 17.582 ( 0.000 0.000 -0.400) 0.400 17.582 ( -0.000 0.000 -0.400) 0.400 17.644 ( 0.000 -0.000 2.474) 2.474 17.644 ( -0.000 -0.000 2.474) 2.474 17.936 ( 0.000 -0.000 0.138) 0.138 17.936 ( -0.000 0.000 0.138) 0.138 19.862 ( 0.000 0.000 -10.038) 10.038 21.377 ( 0.000 0.000 -8.796) 8.796 21.744 ( 0.000 0.000 -1.987) 1.987 22.025 ( -0.000 -0.000 4.506) 4.506 26.734 ( -0.000 -0.000 3.063) 3.063 26.881 ( 0.000 0.000 -0.525) 0.525 27.245 ( 0.000 0.000 -1.842) 1.842 27.329 ( -0.000 -0.000 0.001) 0.001 36.306 ( 0.000 0.000 -5.175) 5.175 36.306 ( 0.000 0.000 -5.175) 5.175 36.523 ( 0.000 0.000 -5.028) 5.028 36.523 ( 0.000 0.000 -5.028) 5.028 37.319 ( -0.000 -0.000 13.376) 13.376 37.319 ( -0.000 -0.000 13.376) 13.376 38.777 ( 0.000 -0.000 9.667) 9.667 38.777 ( -0.000 -0.000 9.667) 9.667 ======================= Grid point 152 (48/65) ======================= q-point: ( 0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.003 ( -2.922 -1.687 -2.385) 4.132 2.162 ( 9.682 5.590 18.460) 21.582 2.394 ( 6.899 3.983 26.371) 27.548 2.694 ( 21.379 12.343 11.876) 27.395 3.364 ( -2.419 -1.397 -20.443) 20.633 3.979 ( 3.596 2.076 38.826) 39.048 4.029 ( -13.185 -7.612 3.155) 15.548 4.529 ( -0.516 -0.298 -4.535) 4.574 4.537 ( -2.259 -1.304 2.045) 3.315 4.617 ( 5.852 3.378 -6.327) 9.257 4.825 ( 12.425 7.173 5.993) 15.548 6.129 ( -12.253 -7.074 -1.268) 14.206 6.267 ( -4.387 -2.533 -4.509) 6.782 6.354 ( -5.878 -3.393 -13.084) 14.739 6.536 ( -9.688 -5.593 1.313) 11.263 6.644 ( -10.252 -5.919 -1.552) 11.939 6.927 ( 4.563 2.634 -10.009) 11.311 6.972 ( 6.658 3.844 -4.617) 8.968 7.212 ( 1.552 0.896 -10.663) 10.813 7.330 ( 11.162 6.445 -11.948) 17.575 7.487 ( -5.495 -3.172 -2.731) 6.908 7.526 ( -3.777 -2.181 -3.298) 5.468 7.578 ( -2.291 -1.323 -0.217) 2.654 7.685 ( 1.471 0.849 -0.378) 1.740 8.012 ( -0.960 -0.554 -4.196) 4.340 8.025 ( 2.117 1.222 -6.379) 6.831 8.104 ( -4.310 -2.488 14.312) 15.153 8.309 ( 2.332 1.347 -1.448) 3.058 8.481 ( 10.529 6.079 7.332) 14.197 8.960 ( -3.304 -1.907 -1.267) 4.019 8.963 ( -7.834 -4.523 2.615) 9.416 9.012 ( -3.278 -1.892 5.822) 6.944 9.212 ( -4.425 -2.555 1.230) 5.256 9.284 ( 0.579 0.334 -0.242) 0.711 9.299 ( -4.570 -2.638 12.110) 13.210 9.502 ( -0.247 -0.143 4.485) 4.494 9.565 ( -2.581 -1.490 -1.875) 3.522 9.601 ( -1.351 -0.780 -8.093) 8.242 10.007 ( -5.579 -3.221 -0.443) 6.457 10.067 ( -1.823 -1.053 -3.726) 4.280 10.516 ( 18.913 10.919 4.465) 22.290 10.568 ( 17.314 9.996 -7.170) 21.239 17.220 ( -4.141 -2.391 -0.500) 4.808 17.297 ( -1.338 -0.773 -0.289) 1.572 17.477 ( -4.272 -2.466 0.395) 4.948 17.520 ( -3.858 -2.227 -0.831) 4.531 17.714 ( 4.736 2.734 2.117) 5.864 17.771 ( 3.594 2.075 1.598) 4.447 17.931 ( 0.242 0.140 -0.732) 0.784 17.980 ( 3.161 1.825 0.584) 3.696 19.783 ( 0.099 0.057 -4.949) 4.950 21.227 ( -2.583 -1.492 -12.045) 12.408 21.694 ( -4.585 -2.647 2.114) 5.700 22.060 ( -0.102 -0.059 2.238) 2.241 26.783 ( 1.570 0.906 3.207) 3.684 26.880 ( 0.345 0.199 -0.374) 0.546 27.208 ( -1.698 -0.981 -1.662) 2.571 27.316 ( -0.925 -0.534 -0.452) 1.160 36.220 ( -0.695 -0.401 -3.170) 3.270 36.337 ( 3.987 2.302 -5.370) 7.074 36.503 ( 3.145 1.816 -6.451) 7.402 36.601 ( 14.120 8.152 -7.567) 17.975 37.350 ( -6.886 -3.976 12.268) 14.619 37.597 ( 5.355 3.092 20.016) 20.949 38.504 ( -17.140 -9.896 3.541) 20.105 39.194 ( 16.033 9.257 5.991) 19.458 ======================= Grid point 153 (49/65) ======================= q-point: ( 0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.003 ( -0.503 -0.291 9.560) 9.577 2.584 ( 9.129 5.271 25.098) 27.222 2.725 ( 0.004 0.002 10.878) 10.878 3.215 ( 4.434 2.560 -0.586) 5.154 3.293 ( 23.980 13.845 13.554) 30.829 3.820 ( -10.168 -5.870 1.078) 11.790 4.132 ( -19.468 -11.240 -7.075) 23.567 4.430 ( 4.715 2.722 21.378) 22.061 4.517 ( -0.340 -0.196 -3.049) 3.074 4.765 ( 6.529 3.769 -10.515) 12.938 5.192 ( 19.842 11.456 3.172) 23.131 5.972 ( -4.963 -2.865 4.686) 7.403 6.067 ( -3.763 -2.172 -9.445) 10.396 6.134 ( -9.285 -5.360 -6.798) 12.695 6.368 ( -14.098 -8.140 -0.064) 16.279 6.384 ( -7.131 -4.117 -0.470) 8.248 6.953 ( -1.573 -0.908 -2.560) 3.139 6.993 ( 7.501 4.330 -3.241) 9.247 7.103 ( 0.638 0.369 -19.395) 19.409 7.347 ( -9.067 -5.235 -2.079) 10.674 7.370 ( -3.189 -1.841 9.208) 9.917 7.513 ( 11.500 6.639 -4.890) 14.150 7.562 ( 0.421 0.243 -5.378) 5.400 7.736 ( 1.550 0.895 1.655) 2.438 7.923 ( -1.029 -0.594 -6.039) 6.155 7.960 ( 2.174 1.255 -4.805) 5.421 8.260 ( 4.863 2.808 9.517) 11.050 8.329 ( 3.836 2.215 -6.475) 7.845 8.725 ( 6.017 3.474 5.337) 8.761 8.818 ( -9.458 -5.461 -1.506) 11.025 8.840 ( -9.518 -5.495 7.185) 13.131 8.955 ( -3.740 -2.159 1.073) 4.450 9.128 ( -5.816 -3.358 3.299) 7.483 9.321 ( -9.710 -5.606 1.038) 11.260 9.373 ( 5.775 3.334 2.086) 6.987 9.441 ( -4.181 -2.414 -0.901) 4.912 9.497 ( -3.890 -2.246 9.011) 10.069 9.529 ( -1.279 -0.738 1.052) 1.813 9.986 ( -1.705 -0.984 -4.608) 5.011 9.990 ( 2.726 1.574 0.562) 3.197 10.714 ( 9.199 5.311 -13.819) 17.429 11.011 ( 28.008 16.170 0.540) 32.345 17.115 ( -5.749 -3.319 -0.657) 6.670 17.241 ( -3.685 -2.127 0.160) 4.258 17.436 ( -1.275 -0.736 1.782) 2.312 17.463 ( -1.112 -0.642 -1.384) 1.887 17.811 ( -0.510 -0.294 -0.084) 0.595 17.826 ( 4.582 2.645 1.541) 5.511 17.927 ( 0.632 0.365 -1.308) 1.497 18.067 ( 4.570 2.639 1.625) 5.522 19.761 ( -0.005 -0.003 0.736) 0.736 21.042 ( -1.847 -1.066 -14.042) 14.203 21.639 ( -4.998 -2.886 5.909) 8.260 22.070 ( -0.222 -0.128 0.153) 0.298 26.863 ( 3.119 1.801 3.058) 4.725 26.879 ( -0.349 -0.201 -0.153) 0.430 27.150 ( -2.486 -1.435 -1.298) 3.150 27.290 ( -0.815 -0.470 -0.847) 1.266 36.214 ( 2.058 1.188 -0.443) 2.417 36.362 ( 4.097 2.365 -3.532) 5.904 36.503 ( 4.484 2.589 -7.368) 9.006 36.802 ( 14.455 8.346 -9.725) 19.318 37.311 ( -8.344 -4.818 8.509) 12.854 37.943 ( 4.986 2.878 25.052) 25.705 38.199 ( -15.008 -8.665 -1.817) 17.425 39.516 ( 13.738 7.932 -0.159) 15.864 ======================= Grid point 154 (50/65) ======================= q-point: (-0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.069 ( -10.724 -6.191 16.348) 20.508 2.789 ( 5.154 2.975 6.938) 9.140 3.016 ( 3.050 1.761 29.158) 29.370 3.383 ( -2.090 -1.207 10.659) 10.929 3.594 ( -26.981 -15.577 -3.629) 31.366 3.749 ( 5.486 3.168 1.551) 6.522 3.851 ( 16.991 9.810 12.823) 23.438 4.402 ( -3.960 -2.286 -12.272) 13.096 4.555 ( -0.619 -0.357 -10.181) 10.206 4.851 ( 15.663 9.043 -0.366) 18.089 5.540 ( 11.848 6.841 -7.382) 15.546 5.842 ( -15.633 -9.026 1.507) 18.115 5.844 ( -10.130 -5.848 -1.674) 11.816 5.989 ( 1.142 0.659 -5.991) 6.134 6.177 ( -8.696 -5.021 -9.724) 13.978 6.308 ( 4.376 2.526 7.866) 9.349 6.869 ( -0.715 -0.413 -16.398) 16.419 6.933 ( -4.828 -2.788 10.536) 11.920 7.062 ( -14.688 -8.480 -3.395) 17.297 7.098 ( 2.141 1.236 -0.757) 2.586 7.461 ( 7.500 4.330 -6.303) 10.711 7.605 ( 3.949 2.280 14.715) 15.405 7.674 ( 6.792 3.921 -2.257) 8.161 7.785 ( 4.093 2.363 2.189) 5.208 7.909 ( 2.810 1.623 -1.869) 3.745 8.003 ( 5.563 3.212 -4.685) 7.951 8.313 ( 3.915 2.260 -10.948) 11.845 8.450 ( 5.207 3.006 6.644) 8.961 8.640 ( -4.840 -2.794 -2.146) 5.987 8.743 ( -9.055 -5.228 9.243) 13.955 8.809 ( 0.085 0.049 -1.595) 1.598 8.848 ( -11.847 -6.840 0.885) 13.708 9.097 ( -2.186 -1.262 6.970) 7.413 9.124 ( -4.548 -2.626 0.557) 5.281 9.289 ( -4.741 -2.737 -8.048) 9.734 9.495 ( 3.950 2.281 0.023) 4.561 9.534 ( -1.076 -0.621 5.213) 5.359 9.614 ( -1.062 -0.613 13.291) 13.348 9.908 ( -0.867 -0.500 -5.160) 5.256 10.068 ( 2.698 1.558 2.749) 4.155 10.648 ( 0.433 0.250 -14.330) 14.339 11.558 ( 29.410 16.980 -4.789) 34.296 17.001 ( -4.329 -2.499 -1.244) 5.151 17.178 ( -2.729 -1.576 0.490) 3.189 17.430 ( -0.209 -0.121 -3.276) 3.285 17.463 ( 1.212 0.700 3.197) 3.490 17.757 ( -3.863 -2.230 -1.296) 4.645 17.873 ( -0.313 -0.181 -1.355) 1.403 17.972 ( 4.334 2.502 1.041) 5.112 18.175 ( 3.738 2.158 2.341) 4.910 19.805 ( 0.299 0.172 7.586) 7.593 20.852 ( -0.927 -0.535 -16.630) 16.665 21.636 ( -3.619 -2.089 9.072) 9.988 22.055 ( -0.351 -0.203 -1.920) 1.962 26.858 ( -1.980 -1.143 0.247) 2.299 26.964 ( 4.176 2.411 2.323) 5.352 27.087 ( -2.854 -1.648 -0.587) 3.347 27.271 ( 0.087 0.050 -1.469) 1.473 36.284 ( 3.808 2.199 2.282) 4.954 36.430 ( 5.451 3.147 -0.998) 6.373 36.518 ( 5.377 3.104 -7.414) 9.670 36.916 ( 5.503 3.177 -6.036) 8.764 37.234 ( -4.294 -2.479 1.645) 5.224 37.891 ( -12.496 -7.214 -5.425) 15.415 38.309 ( 2.784 1.608 28.157) 28.340 39.708 ( 10.852 6.265 -9.760) 15.883 ======================= Grid point 155 (51/65) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.993 ( -14.109 -8.146 20.385) 26.095 2.861 ( -31.838 -18.382 -0.117) 36.764 2.923 ( -9.479 -5.472 12.497) 16.612 3.437 ( -6.642 -3.835 25.276) 26.415 3.534 ( 14.137 8.162 8.080) 18.214 3.906 ( 3.081 1.779 -4.877) 6.036 4.074 ( -1.433 -0.827 2.171) 2.730 4.145 ( -5.233 -3.021 -8.733) 10.620 4.620 ( 18.986 10.961 -6.128) 22.763 5.170 ( 16.272 9.394 -5.411) 19.552 5.395 ( -10.981 -6.340 -1.819) 12.810 5.465 ( -31.617 -18.254 9.504) 37.725 5.711 ( 6.000 3.464 -22.820) 23.848 5.843 ( -3.416 -1.972 -9.982) 10.733 6.058 ( 2.800 1.617 -1.605) 3.610 6.478 ( 6.401 3.696 -1.433) 7.529 6.797 ( -7.077 -4.086 0.514) 8.188 6.805 ( 2.073 1.197 -2.273) 3.301 7.007 ( -1.200 -0.693 10.271) 10.364 7.130 ( 7.779 4.491 -0.750) 9.014 7.593 ( 7.064 4.079 1.098) 8.231 7.739 ( 4.298 2.481 -3.802) 6.252 7.887 ( 7.055 4.073 8.310) 11.637 7.942 ( 5.174 2.987 5.601) 8.190 7.956 ( 0.716 0.413 7.355) 7.402 8.006 ( 0.055 0.031 -4.483) 4.484 8.258 ( 2.413 1.393 -8.988) 9.410 8.528 ( -15.863 -9.159 -1.080) 18.349 8.581 ( -1.688 -0.975 7.095) 7.358 8.642 ( 4.587 2.648 -2.608) 5.904 8.645 ( -3.248 -1.875 -3.803) 5.341 8.805 ( -0.211 -0.122 6.522) 6.526 9.087 ( -5.339 -3.082 -7.805) 9.946 9.174 ( 1.075 0.621 7.382) 7.486 9.177 ( 3.863 2.230 2.921) 5.332 9.514 ( -1.058 -0.611 0.904) 1.520 9.585 ( -0.211 -0.122 3.595) 3.603 9.701 ( -1.669 -0.963 7.449) 7.694 9.839 ( -0.186 -0.108 -6.086) 6.090 10.133 ( -0.310 -0.179 4.283) 4.298 10.465 ( -4.385 -2.532 -10.315) 11.491 11.994 ( 24.180 13.961 -13.901) 31.190 16.946 ( 0.706 0.407 -1.437) 1.652 17.157 ( -0.062 -0.036 0.841) 0.844 17.373 ( -0.775 -0.447 -5.678) 5.748 17.543 ( 2.443 1.410 4.569) 5.369 17.651 ( -4.667 -2.695 -2.256) 5.842 17.834 ( -1.973 -1.139 -0.845) 2.430 18.057 ( 2.970 1.715 0.168) 3.433 18.243 ( 0.189 0.109 2.459) 2.469 19.953 ( 2.543 1.468 15.939) 16.207 20.645 ( -0.925 -0.534 -18.709) 18.739 21.690 ( -1.974 -1.140 10.694) 10.935 22.015 ( -0.467 -0.269 -4.174) 4.209 26.811 ( -3.266 -1.886 0.923) 3.883 27.019 ( -1.418 -0.818 -1.967) 2.559 27.079 ( 3.067 1.771 3.500) 4.979 27.259 ( 0.667 0.385 -2.338) 2.462 36.381 ( 3.408 1.968 0.583) 3.978 36.540 ( 5.000 2.887 1.258) 5.909 36.573 ( 6.486 3.744 -2.420) 7.870 36.890 ( -3.983 -2.299 0.408) 4.617 37.201 ( 3.280 1.894 -7.261) 8.190 37.623 ( -8.206 -4.738 -4.683) 10.569 38.627 ( -1.919 -1.108 27.734) 27.823 39.690 ( 4.580 2.644 -23.653) 24.237 ======================= Grid point 160 (52/65) ======================= q-point: ( 0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.048 ( 0.000 -8.850 12.362) 15.203 2.367 ( -0.000 10.132 24.509) 26.520 2.756 ( -0.000 16.119 22.301) 27.516 2.769 ( -0.000 11.507 18.581) 21.855 3.223 ( 0.000 0.391 -9.599) 9.607 4.013 ( 0.000 -16.692 2.263) 16.845 4.459 ( -0.000 9.495 27.010) 28.631 4.481 ( -0.000 10.461 -4.352) 11.331 4.526 ( 0.000 -3.716 -4.736) 6.020 4.581 ( 0.000 -0.548 -2.006) 2.079 4.804 ( -0.000 9.874 1.045) 9.929 6.016 ( 0.000 -19.606 -10.460) 22.221 6.145 ( 0.000 -15.934 -4.440) 16.541 6.280 ( 0.000 -0.695 -5.621) 5.664 6.526 ( 0.000 -12.905 1.045) 12.947 6.719 ( 0.000 4.728 -12.076) 12.968 6.881 ( -0.000 2.867 6.801) 7.381 6.884 ( -0.000 3.258 -4.166) 5.289 7.091 ( 0.000 5.239 -18.738) 19.457 7.140 ( -0.000 12.738 -12.689) 17.979 7.477 ( 0.000 -4.908 -1.227) 5.059 7.500 ( -0.000 1.445 -2.707) 3.069 7.630 ( 0.000 -5.570 4.520) 7.174 7.676 ( -0.000 0.643 1.993) 2.094 7.923 ( 0.000 -2.411 -5.730) 6.217 7.989 ( 0.000 1.734 -6.004) 6.250 8.149 ( 0.000 -10.355 4.888) 11.451 8.319 ( -0.000 4.837 -2.972) 5.677 8.596 ( -0.000 6.375 13.809) 15.210 8.927 ( 0.000 -4.630 1.531) 4.877 9.015 ( -0.000 0.347 -0.693) 0.775 9.118 ( -0.000 2.174 2.080) 3.009 9.215 ( 0.000 -8.058 1.860) 8.270 9.250 ( 0.000 -2.323 -0.402) 2.357 9.408 ( -0.000 2.651 -4.930) 5.598 9.573 ( -0.000 0.550 -1.014) 1.154 9.577 ( -0.000 -1.354 12.405) 12.479 9.591 ( -0.000 6.041 5.213) 7.979 9.982 ( 0.000 -4.880 -5.065) 7.033 10.071 ( -0.000 1.728 -2.458) 3.005 10.399 ( -0.000 1.195 0.439) 1.273 10.521 ( -0.000 14.856 -5.122) 15.714 17.224 ( 0.000 -3.825 0.725) 3.893 17.327 ( -0.000 2.744 0.157) 2.748 17.438 ( 0.000 -11.860 -1.879) 12.008 17.453 ( 0.000 -6.359 -1.014) 6.439 17.726 ( -0.000 3.531 2.276) 4.201 17.850 ( -0.000 7.340 2.731) 7.831 17.943 ( -0.000 1.831 -0.713) 1.965 17.970 ( -0.000 4.294 -0.429) 4.316 19.761 ( -0.000 -0.004 0.807) 0.807 21.069 ( 0.000 -0.606 -17.042) 17.053 21.733 ( 0.000 -4.770 4.744) 6.728 22.074 ( 0.000 -0.132 0.253) 0.285 26.815 ( -0.000 1.549 2.980) 3.358 26.880 ( -0.000 0.894 -0.119) 0.902 27.192 ( 0.000 -1.880 -1.248) 2.256 27.306 ( 0.000 -1.094 -1.196) 1.621 36.193 ( 0.000 -0.730 -2.415) 2.523 36.294 ( -0.000 5.565 -3.247) 6.444 36.428 ( -0.000 3.085 -4.810) 5.714 36.527 ( -0.000 13.810 -8.720) 16.333 37.513 ( 0.000 -9.619 15.706) 18.418 37.807 ( -0.000 6.091 21.547) 22.392 38.492 ( 0.000 -24.453 -0.063) 24.454 39.246 ( -0.000 20.682 -0.002) 20.682 ======================= Grid point 161 (53/65) ======================= q-point: ( 0.50 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.170 ( 0.979 -6.331 23.592) 24.446 2.770 ( 3.309 1.212 24.782) 25.032 2.967 ( -8.799 8.816 11.740) 17.116 3.172 ( 10.520 7.216 16.649) 20.974 3.321 ( 13.020 15.126 9.706) 22.193 3.843 ( -4.147 -14.623 -1.169) 15.245 4.255 ( -15.782 -4.995 -8.270) 18.504 4.499 ( -2.218 3.712 -9.450) 10.392 4.545 ( 4.894 9.247 -5.953) 12.037 4.768 ( -7.049 5.310 7.804) 11.781 5.038 ( 15.041 10.057 5.427) 18.890 5.773 ( 5.783 -19.854 -10.092) 23.010 5.926 ( -1.239 -17.134 -1.820) 17.275 6.189 ( -3.958 -2.786 -4.108) 6.349 6.417 ( -5.022 -5.216 1.091) 7.322 6.604 ( -12.033 7.941 -5.409) 15.398 6.801 ( 1.607 -2.998 -11.881) 12.359 6.965 ( -0.897 -0.060 3.631) 3.741 6.969 ( 5.114 6.132 -7.518) 10.967 7.278 ( 12.009 9.128 -6.088) 16.266 7.369 ( -5.893 -8.800 2.428) 10.866 7.504 ( 3.502 0.111 -2.377) 4.234 7.597 ( -6.693 5.789 -2.453) 9.183 7.741 ( 2.525 -0.209 5.879) 6.402 7.853 ( 0.713 -2.957 -0.128) 3.045 7.928 ( -0.689 3.094 -5.871) 6.672 8.162 ( 6.146 -5.175 -2.539) 8.427 8.335 ( 0.035 6.574 -0.431) 6.588 8.730 ( 2.505 -3.905 4.257) 6.296 8.913 ( -6.682 -1.129 0.932) 6.840 8.955 ( -4.555 -0.730 2.707) 5.348 9.073 ( -8.114 0.032 2.304) 8.435 9.162 ( -0.270 -4.912 1.199) 5.064 9.268 ( 4.636 -2.889 -1.924) 5.791 9.357 ( 0.735 -2.486 -3.298) 4.195 9.532 ( -10.916 -4.931 0.113) 11.979 9.597 ( -8.174 2.780 3.893) 9.471 9.681 ( -2.775 -0.881 13.457) 13.769 9.941 ( 3.170 2.475 -4.598) 6.108 10.017 ( -2.562 5.497 0.995) 6.146 10.583 ( 2.553 10.885 -8.036) 13.769 10.666 ( 28.464 5.605 -3.176) 29.184 17.164 ( -5.125 -4.005 1.201) 6.615 17.296 ( -2.886 -4.300 -0.532) 5.206 17.357 ( 0.839 -6.069 -0.740) 6.171 17.409 ( 2.462 -4.631 -0.667) 5.287 17.788 ( 1.906 2.237 1.645) 3.368 17.907 ( 0.136 1.338 -0.374) 1.396 17.963 ( -1.313 8.272 0.838) 8.417 18.028 ( 2.457 4.032 -0.283) 4.730 19.801 ( 0.065 -0.000 6.617) 6.618 20.872 ( -0.352 0.350 -18.717) 18.723 21.736 ( -2.377 -4.242 7.011) 8.532 22.064 ( -0.185 -0.245 -1.580) 1.610 26.872 ( 1.795 1.954 2.328) 3.530 26.888 ( -0.314 1.036 0.204) 1.102 27.155 ( -1.407 -2.143 -0.354) 2.588 27.277 ( -0.298 -1.185 -1.798) 2.174 36.189 ( 2.108 0.348 0.052) 2.137 36.329 ( 1.466 5.970 -1.430) 6.311 36.417 ( 1.083 4.572 -5.649) 7.348 36.617 ( 8.829 13.766 -10.113) 19.228 37.516 ( -9.244 -9.737 13.631) 19.133 38.148 ( 4.697 1.250 22.828) 23.340 38.212 ( -5.762 -18.772 -1.622) 19.703 39.428 ( 6.498 15.689 -6.729) 18.266 ======================= Grid point 162 (54/65) ======================= q-point: (-0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.410 ( -7.455 -4.499 26.313) 27.716 2.804 ( 2.865 -4.149 8.834) 10.172 3.249 ( -0.163 -2.178 20.714) 20.829 3.565 ( 0.935 4.997 18.420) 19.109 3.646 ( 7.372 -1.455 -0.148) 7.516 3.811 ( 1.156 7.920 1.734) 8.190 3.889 ( -7.294 -0.511 5.296) 9.028 4.299 ( -5.482 -3.403 -18.008) 19.129 4.510 ( -5.667 4.194 -12.353) 14.223 4.808 ( 3.346 10.203 1.660) 10.865 5.293 ( 8.951 5.634 -8.369) 13.487 5.628 ( 6.770 -21.830 -3.099) 23.065 5.812 ( 3.474 -12.897 -1.012) 13.395 6.018 ( -7.423 -4.212 -9.038) 12.431 6.341 ( -11.204 8.830 1.912) 14.393 6.470 ( -7.600 10.315 -2.018) 12.970 6.663 ( 3.759 -3.150 -6.620) 8.239 6.972 ( 2.526 -5.819 0.298) 6.351 7.083 ( -0.301 -2.646 4.581) 5.299 7.220 ( -10.543 -5.412 -0.234) 11.854 7.378 ( 4.267 7.796 -1.600) 9.030 7.552 ( 7.008 1.029 -5.026) 8.685 7.637 ( 6.127 6.578 4.453) 10.032 7.824 ( -0.424 9.097 -1.068) 9.169 7.890 ( 4.324 1.193 -0.181) 4.490 7.963 ( 2.050 0.473 8.303) 8.565 8.139 ( 4.195 -1.660 -7.636) 8.869 8.425 ( 4.723 4.143 -0.595) 6.311 8.710 ( -9.256 -2.021 -3.441) 10.080 8.739 ( 2.147 -7.646 0.076) 7.942 8.952 ( -6.035 -0.738 4.081) 7.323 8.974 ( -9.533 -3.332 5.349) 11.428 9.126 ( -1.799 -5.760 1.341) 6.182 9.196 ( -7.575 -3.326 -0.913) 8.323 9.256 ( -6.051 -5.591 -4.385) 9.333 9.378 ( 6.966 -6.354 -1.109) 9.494 9.610 ( -1.891 0.983 5.003) 5.439 9.750 ( -1.626 -3.841 7.965) 8.992 9.914 ( -3.227 5.080 -1.316) 6.160 10.147 ( 2.918 10.496 2.341) 11.143 10.575 ( -4.297 10.456 -6.764) 13.174 11.140 ( 33.151 8.358 -7.293) 34.957 17.048 ( -6.742 -3.758 0.513) 7.736 17.212 ( -0.659 -6.980 -0.830) 7.060 17.306 ( -1.025 -3.947 -0.556) 4.116 17.429 ( 5.059 -3.054 -0.313) 5.918 17.831 ( -2.233 3.242 0.232) 3.943 17.909 ( 0.797 1.702 -0.997) 2.127 18.002 ( -4.622 9.542 0.361) 10.609 18.123 ( 7.116 -0.217 1.364) 7.249 19.909 ( 0.757 0.299 12.580) 12.606 20.666 ( -0.474 0.994 -19.569) 19.600 21.756 ( -2.239 -2.730 8.699) 9.388 22.029 ( -0.460 -0.388 -3.549) 3.600 26.886 ( -1.632 0.435 0.659) 1.813 26.942 ( 3.238 1.575 0.691) 3.667 27.115 ( -2.198 -1.650 1.344) 3.059 27.245 ( 0.210 -0.712 -2.450) 2.559 36.263 ( 4.837 1.124 2.726) 5.665 36.396 ( 1.670 5.661 -3.725) 6.980 36.435 ( 3.621 6.130 -0.796) 7.164 36.749 ( 9.538 10.969 -10.976) 18.214 37.399 ( -12.415 -9.211 10.177) 18.508 37.876 ( -7.689 -17.255 -6.191) 19.880 38.559 ( 6.140 1.914 27.659) 28.397 39.514 ( 5.914 10.195 -15.634) 19.579 ======================= Grid point 163 (55/65) ======================= q-point: (-0.25 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.379 ( -16.626 -1.330 15.990) 23.106 3.016 ( -8.284 -16.569 -3.741) 18.899 3.141 ( -2.047 -5.835 20.569) 21.478 3.514 ( -6.030 -8.277 -2.575) 10.559 3.683 ( -4.843 -4.815 1.043) 6.908 3.886 ( -5.613 14.802 1.042) 15.865 4.024 ( 2.529 -7.437 -2.180) 8.152 4.231 ( 2.038 4.438 15.777) 16.515 4.471 ( 11.976 11.743 0.404) 16.778 4.985 ( 12.551 10.970 -13.350) 21.356 5.209 ( -1.349 4.209 -19.220) 19.722 5.503 ( -0.501 -23.283 6.486) 24.174 5.747 ( -2.739 -5.504 -4.623) 7.692 5.799 ( 0.655 -7.306 -3.028) 7.936 6.167 ( -20.381 5.881 -0.360) 21.216 6.499 ( -2.979 15.381 -3.711) 16.100 6.720 ( 3.092 -0.486 -2.944) 4.296 6.902 ( -11.501 -5.434 -0.858) 12.749 7.034 ( 8.763 0.678 6.394) 10.870 7.114 ( -0.208 -5.479 6.866) 8.787 7.550 ( 6.441 7.012 -0.023) 9.521 7.606 ( 5.488 3.759 -7.493) 10.020 7.843 ( 6.527 4.325 1.552) 7.982 7.910 ( 6.462 3.453 -1.188) 7.422 7.949 ( 2.491 0.321 0.888) 2.664 8.103 ( 4.991 -0.806 2.533) 5.654 8.171 ( 1.560 4.922 9.602) 10.902 8.483 ( 4.444 1.299 -5.808) 7.428 8.581 ( -0.542 2.814 -5.587) 6.279 8.678 ( -8.061 -8.469 -1.322) 11.767 8.818 ( -7.021 -2.186 4.597) 8.672 8.868 ( -6.863 -4.309 6.708) 10.520 9.055 ( -3.993 -2.855 -5.042) 7.037 9.143 ( 2.171 -5.683 3.693) 7.116 9.150 ( 2.799 -7.539 2.616) 8.456 9.398 ( 5.973 -7.517 -2.864) 10.019 9.634 ( -1.974 -1.311 3.562) 4.278 9.733 ( -0.990 -4.855 0.450) 4.975 9.922 ( -5.840 7.304 4.027) 10.181 10.269 ( 3.722 4.979 -2.427) 6.674 10.517 ( -14.118 17.524 1.159) 22.533 11.549 ( 27.997 7.312 -14.169) 32.219 16.947 ( -3.206 -1.354 -0.349) 3.498 17.150 ( 1.758 -7.008 -1.050) 7.301 17.257 ( -0.883 -2.136 -0.662) 2.405 17.485 ( 6.491 -3.515 -0.878) 7.433 17.785 ( -7.994 5.580 0.152) 9.750 17.909 ( -4.376 5.032 -0.544) 6.691 18.034 ( 1.660 2.754 -0.025) 3.215 18.224 ( 4.691 -2.240 2.180) 5.637 20.106 ( 3.117 1.099 18.184) 18.482 20.453 ( -0.996 0.993 -19.718) 19.768 21.810 ( -1.270 -1.359 9.184) 9.370 21.966 ( -0.747 -0.495 -5.866) 5.934 26.861 ( -3.162 -0.312 1.306) 3.436 26.983 ( 1.965 -0.618 -1.904) 2.805 27.113 ( -0.420 0.475 3.752) 3.805 27.219 ( 0.856 -0.141 -3.095) 3.215 36.353 ( 1.262 3.716 -2.456) 4.630 36.445 ( 7.615 0.142 0.964) 7.678 36.596 ( 4.362 8.893 6.093) 11.629 36.827 ( 5.912 7.541 -10.202) 13.996 37.245 ( -10.741 -6.865 5.626) 13.934 37.584 ( -4.430 -13.291 -5.639) 15.102 38.921 ( 0.599 0.547 25.771) 25.784 39.415 ( 1.765 4.477 -24.553) 25.020 ======================= Grid point 169 (56/65) ======================= q-point: ( 0.50 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.353 ( -0.000 -10.456 27.113) 29.059 3.013 ( -0.000 -8.102 22.156) 23.591 3.327 ( -0.000 12.630 6.568) 14.236 3.329 ( -0.000 9.101 13.963) 16.667 3.436 ( -0.000 17.873 24.204) 30.088 3.705 ( 0.000 -12.908 -5.640) 14.087 4.197 ( 0.000 -13.530 -11.404) 17.696 4.437 ( -0.000 10.706 -16.256) 19.465 4.510 ( -0.000 8.376 -7.511) 11.251 4.810 ( -0.000 8.555 -14.227) 16.601 5.240 ( -0.000 13.115 20.346) 24.206 5.443 ( 0.000 -21.634 -8.430) 23.218 5.769 ( 0.000 -16.196 0.624) 16.208 6.107 ( 0.000 -6.576 -4.243) 7.826 6.464 ( 0.000 -9.411 8.425) 12.631 6.625 ( 0.000 -1.019 -13.223) 13.262 6.652 ( 0.000 -1.144 -13.321) 13.370 6.902 ( -0.000 14.534 -1.552) 14.617 7.123 ( -0.000 -3.620 12.653) 13.161 7.153 ( -0.000 8.450 -8.238) 11.801 7.371 ( 0.000 -9.469 -1.329) 9.562 7.421 ( 0.000 0.563 -1.430) 1.536 7.710 ( -0.000 7.577 -5.643) 9.448 7.728 ( -0.000 -0.627 5.776) 5.810 7.899 ( -0.000 7.279 -6.540) 9.785 7.903 ( -0.000 0.683 11.115) 11.136 8.062 ( 0.000 -1.979 -1.655) 2.580 8.373 ( -0.000 9.573 -5.115) 10.854 8.680 ( 0.000 -8.749 0.575) 8.768 8.997 ( 0.000 -3.126 5.544) 6.364 9.007 ( -0.000 2.043 -2.861) 3.515 9.068 ( 0.000 -10.746 0.944) 10.788 9.151 ( 0.000 -1.254 -2.724) 2.999 9.221 ( -0.000 2.738 0.840) 2.864 9.281 ( 0.000 -6.211 -1.055) 6.300 9.582 ( 0.000 -1.964 0.373) 2.000 9.777 ( 0.000 -4.282 -2.213) 4.820 9.787 ( -0.000 -1.446 4.507) 4.734 9.938 ( -0.000 9.386 5.204) 10.732 10.128 ( -0.000 7.200 -2.118) 7.505 10.313 ( 0.000 -3.621 -3.321) 4.914 10.656 ( -0.000 17.616 -0.181) 17.617 17.181 ( 0.000 -11.607 -1.306) 11.681 17.212 ( 0.000 -3.773 2.860) 4.734 17.322 ( 0.000 -5.033 -1.308) 5.200 17.401 ( -0.000 3.447 0.967) 3.580 17.812 ( -0.000 1.730 1.559) 2.328 17.889 ( 0.000 -3.552 -0.305) 3.565 17.961 ( -0.000 3.297 -1.480) 3.614 18.123 ( -0.000 11.259 -0.495) 11.270 19.899 ( -0.000 0.085 11.775) 11.775 20.673 ( 0.000 1.562 -19.998) 20.059 21.794 ( 0.000 -3.759 7.437) 8.332 22.037 ( 0.000 -0.486 -3.207) 3.243 26.892 ( -0.000 1.434 1.045) 1.774 26.908 ( -0.000 1.797 0.545) 1.877 27.150 ( 0.000 -1.977 1.069) 2.247 27.244 ( 0.000 -1.566 -2.473) 2.927 36.178 ( -0.000 0.586 1.235) 1.367 36.373 ( -0.000 6.975 1.160) 7.070 36.422 ( -0.000 7.494 -4.029) 8.508 36.552 ( -0.000 13.774 -10.859) 17.540 37.646 ( 0.000 -12.323 13.449) 18.241 38.000 ( 0.000 -23.877 -6.500) 24.746 38.407 ( -0.000 3.663 26.030) 26.286 39.418 ( -0.000 15.299 -12.869) 19.992 ======================= Grid point 170 (57/65) ======================= q-point: (-0.38 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.595 ( 8.931 -11.186 20.942) 25.367 2.968 ( -17.100 -6.261 10.317) 20.930 3.447 ( -2.592 1.984 10.537) 11.031 3.538 ( 0.114 -5.863 -4.215) 7.222 3.702 ( 11.480 6.425 7.472) 15.129 3.870 ( 2.630 -2.420 9.224) 9.892 3.965 ( 3.981 6.784 3.001) 8.419 4.218 ( -13.682 4.786 -15.946) 21.549 4.511 ( 0.441 6.159 -4.475) 7.625 4.730 ( 4.299 6.265 -18.616) 20.107 5.265 ( 7.951 -16.185 -3.157) 18.306 5.437 ( -11.102 10.169 7.184) 16.681 5.690 ( 0.493 -12.720 6.269) 14.190 5.993 ( -7.658 -4.379 -6.838) 11.161 6.389 ( 6.620 -5.510 -5.058) 9.988 6.524 ( -2.101 0.958 -7.108) 7.474 6.597 ( 7.863 -4.996 6.212) 11.197 6.961 ( -8.805 11.187 -5.369) 15.215 7.122 ( -0.212 -10.820 6.975) 12.876 7.228 ( 4.266 0.416 0.155) 4.289 7.365 ( 4.418 0.242 2.053) 4.878 7.441 ( 3.223 5.162 -1.967) 6.395 7.699 ( -0.387 8.154 1.457) 8.292 7.818 ( 3.379 3.153 -5.343) 7.065 7.922 ( -0.053 9.383 0.116) 9.384 7.994 ( -3.139 0.507 1.230) 3.409 8.118 ( 3.366 4.693 10.229) 11.747 8.385 ( 1.424 7.457 -8.654) 11.512 8.613 ( 1.646 -9.405 0.511) 9.562 8.839 ( -11.702 -3.673 -2.790) 12.578 9.007 ( -0.924 -8.806 1.056) 8.917 9.019 ( -0.674 -4.668 2.229) 5.217 9.149 ( 5.974 -4.716 -2.992) 8.178 9.187 ( -5.267 -1.179 1.121) 5.512 9.250 ( -1.213 -1.555 -1.873) 2.720 9.379 ( -18.296 -5.397 -2.119) 19.192 9.689 ( -1.477 -1.556 2.366) 3.194 9.761 ( -2.279 -1.937 -0.406) 3.018 10.035 ( 0.249 4.581 3.883) 6.011 10.116 ( 1.819 2.279 -3.794) 4.785 10.613 ( 32.802 1.902 -5.576) 33.327 10.839 ( -6.091 23.791 8.047) 25.843 17.081 ( 1.525 -10.801 -1.202) 10.974 17.148 ( -8.167 -2.959 2.507) 9.042 17.314 ( 4.456 -4.094 -0.879) 6.115 17.398 ( -5.707 3.422 1.162) 6.755 17.838 ( 3.168 -0.785 0.481) 3.299 17.898 ( 1.637 1.184 -0.602) 2.108 18.012 ( 6.168 0.504 -0.295) 6.196 18.164 ( -4.697 8.927 -1.225) 10.162 20.055 ( 0.712 0.245 16.171) 16.189 20.472 ( -0.301 2.376 -20.103) 20.245 21.843 ( -0.709 -2.455 7.795) 8.203 21.985 ( -0.384 -0.806 -5.102) 5.179 26.913 ( 1.646 -0.026 -0.556) 1.737 26.924 ( -1.048 1.706 0.974) 2.226 27.150 ( -1.009 -0.843 2.685) 2.990 27.202 ( 0.251 -1.306 -3.044) 3.322 36.236 ( 3.689 1.198 3.278) 5.078 36.407 ( -2.702 7.350 -5.021) 9.302 36.488 ( 2.040 9.128 4.666) 10.452 36.611 ( 6.995 11.494 -9.922) 16.718 37.592 ( -9.419 -12.999 10.377) 19.115 37.712 ( -3.066 -19.576 -7.559) 21.208 38.770 ( 6.512 1.696 27.332) 28.148 39.367 ( 0.911 10.641 -19.725) 22.431 ======================= Grid point 171 (58/65) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.768 ( 8.047 -11.677 -8.289) 16.426 2.768 ( -14.136 1.130 8.289) 16.426 3.371 ( -3.980 -13.332 -14.490) 20.089 3.371 ( -9.556 -10.113 14.490) 20.089 3.814 ( -10.764 -2.792 -14.771) 18.489 3.814 ( 2.964 -10.718 14.771) 18.489 4.194 ( -9.105 21.804 -8.700) 25.179 4.194 ( 23.435 3.016 8.700) 25.179 4.638 ( 8.526 2.618 -23.066) 24.730 4.638 ( -1.995 8.693 23.066) 24.730 5.316 ( -4.239 1.546 -3.619) 5.785 5.316 ( 3.458 -2.899 3.619) 5.785 5.701 ( -9.234 -3.679 -9.745) 13.920 5.701 ( 1.431 -9.837 9.745) 13.920 6.456 ( 6.938 -3.964 -4.282) 9.066 6.456 ( -6.902 4.026 4.282) 9.066 6.846 ( -5.766 9.971 -7.996) 14.022 6.846 ( 11.518 -0.008 7.996) 14.022 7.083 ( -12.321 -4.954 -4.787) 14.116 7.083 ( 1.870 -13.147 4.787) 14.116 7.531 ( 2.072 8.162 -6.010) 10.346 7.531 ( 6.032 5.876 6.010) 10.346 7.836 ( 2.335 4.934 -4.153) 6.859 7.836 ( 3.106 4.490 4.153) 6.859 7.987 ( 3.624 2.624 -3.576) 5.728 7.987 ( 0.460 4.450 3.576) 5.728 8.345 ( 4.105 4.872 -13.065) 14.536 8.345 ( 2.167 5.991 13.065) 14.536 8.613 ( -8.299 -0.996 -4.030) 9.280 8.613 ( 3.287 -7.685 4.030) 9.280 8.909 ( -5.983 -8.802 -1.290) 10.721 8.909 ( -4.631 -9.583 1.290) 10.721 9.100 ( -4.396 -2.580 -2.728) 5.781 9.100 ( -0.036 -5.097 2.728) 5.781 9.200 ( 6.366 -7.813 -3.225) 10.582 9.200 ( -9.949 1.607 3.225) 10.582 9.694 ( -1.546 -2.828 -2.998) 4.402 9.694 ( -1.677 -2.753 2.998) 4.402 10.122 ( 7.213 -0.456 -6.852) 9.960 10.122 ( -4.002 6.019 6.852) 9.960 11.019 ( 30.668 2.192 -11.151) 32.705 11.019 ( -13.435 27.655 11.151) 32.705 17.019 ( 2.447 -7.813 -1.076) 8.258 17.019 ( -7.990 -1.788 1.076) 8.258 17.344 ( 5.681 -4.075 -1.482) 7.147 17.344 ( -6.370 2.882 1.482) 7.147 17.910 ( 3.093 1.457 -1.032) 3.571 17.910 ( -0.285 3.407 1.032) 3.571 18.121 ( -6.828 5.403 -1.351) 8.811 18.121 ( 8.093 -3.212 1.351) 8.811 20.272 ( -0.934 2.380 -19.316) 19.484 20.272 ( 2.528 0.381 19.316) 19.484 21.901 ( -0.839 -1.031 -7.458) 7.575 21.901 ( -0.474 -1.242 7.458) 7.575 26.923 ( 2.196 -1.739 -1.585) 3.219 26.923 ( -2.604 1.032 1.585) 3.219 27.168 ( 0.898 -0.543 -3.507) 3.660 27.168 ( -0.919 0.506 3.507) 3.660 36.369 ( -1.971 5.871 -5.417) 8.228 36.369 ( 6.070 1.229 5.417) 8.228 36.696 ( 6.392 9.173 -9.518) 14.683 36.696 ( 4.748 10.122 9.518) 14.683 37.429 ( -3.292 -15.408 -8.001) 17.671 37.429 ( -11.698 -10.555 8.001) 17.671 39.175 ( -2.232 5.361 -27.308) 27.919 39.175 ( 5.759 0.747 27.308) 27.919 ======================= Grid point 179 (59/65) ======================= q-point: (-0.38 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.533 ( 0.000 -15.099 1.579) 15.182 3.187 ( 0.000 -17.625 14.131) 22.590 3.393 ( -0.000 11.916 -21.670) 24.730 3.586 ( 0.000 -5.445 3.481) 6.463 3.659 ( 0.000 -10.420 -0.820) 10.453 3.714 ( -0.000 -3.987 11.587) 12.254 4.207 ( -0.000 23.140 -4.220) 23.522 4.238 ( 0.000 1.637 -10.670) 10.795 4.425 ( 0.000 1.686 -14.466) 14.564 4.664 ( -0.000 10.194 11.914) 15.680 5.070 ( 0.000 -9.089 3.794) 9.849 5.690 ( 0.000 -6.052 11.037) 12.587 5.802 ( -0.000 13.230 6.648) 14.807 5.977 ( 0.000 -12.553 -6.521) 14.146 6.185 ( 0.000 -17.534 -11.769) 21.117 6.253 ( 0.000 -2.599 4.974) 5.612 6.674 ( -0.000 5.221 3.176) 6.112 7.007 ( 0.000 -17.092 0.729) 17.107 7.086 ( -0.000 5.209 -6.212) 8.107 7.204 ( -0.000 3.626 -2.402) 4.350 7.413 ( -0.000 4.827 11.724) 12.679 7.458 ( -0.000 7.517 -1.508) 7.667 7.770 ( -0.000 9.270 -2.252) 9.540 7.821 ( -0.000 6.023 3.711) 7.075 7.959 ( -0.000 5.263 -3.631) 6.394 8.085 ( -0.000 6.656 1.000) 6.731 8.241 ( -0.000 6.615 -1.009) 6.691 8.343 ( -0.000 6.379 -0.569) 6.404 8.551 ( 0.000 -4.824 1.435) 5.032 8.837 ( 0.000 -17.949 1.764) 18.036 8.908 ( 0.000 -3.681 -6.023) 7.059 8.989 ( 0.000 -6.427 -5.475) 8.443 9.044 ( 0.000 -5.291 4.822) 7.159 9.199 ( 0.000 -0.631 -1.477) 1.606 9.282 ( -0.000 2.886 -2.834) 4.044 9.512 ( 0.000 -0.226 -2.076) 2.088 9.670 ( 0.000 -1.608 -1.393) 2.128 9.800 ( 0.000 -3.173 0.067) 3.174 9.936 ( 0.000 -4.996 -6.710) 8.366 10.165 ( -0.000 6.613 -3.435) 7.452 10.308 ( -0.000 -0.889 6.837) 6.894 11.225 ( -0.000 26.490 13.609) 29.781 16.987 ( 0.000 -7.393 -0.137) 7.394 17.216 ( 0.000 -3.481 -1.516) 3.797 17.268 ( -0.000 -1.424 5.291) 5.479 17.493 ( -0.000 4.559 0.776) 4.624 17.776 ( 0.000 -6.287 -1.832) 6.549 17.846 ( 0.000 -0.586 0.701) 0.914 17.999 ( -0.000 4.238 -0.856) 4.323 18.244 ( -0.000 5.944 -2.046) 6.286 20.238 ( -0.000 0.016 18.641) 18.641 20.285 ( 0.000 3.312 -19.609) 19.886 21.909 ( -0.000 -1.668 6.985) 7.181 21.914 ( 0.000 -1.377 -6.958) 7.093 26.885 ( 0.000 -1.659 -1.189) 2.041 26.962 ( -0.000 2.137 1.312) 2.508 27.154 ( 0.000 -1.253 -3.420) 3.642 27.186 ( -0.000 0.056 3.254) 3.254 36.263 ( -0.000 2.215 4.234) 4.779 36.469 ( -0.000 7.723 -2.803) 8.216 36.530 ( -0.000 10.192 -9.293) 13.793 36.621 ( -0.000 10.362 7.411) 12.740 37.463 ( 0.000 -19.361 -7.269) 20.681 37.682 ( 0.000 -11.512 7.603) 13.796 38.995 ( -0.000 -0.290 18.588) 18.590 39.238 ( -0.000 8.871 -14.816) 17.269 ======================= Grid point 226 (60/65) ======================= q-point: ( 0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.446 ( -0.000 -0.000 26.654) 26.654 2.446 ( -0.000 -0.000 26.654) 26.654 2.882 ( -0.000 -0.000 22.468) 22.468 2.882 ( -0.000 -0.000 22.468) 22.468 3.209 ( -0.000 -0.000 4.251) 4.251 4.246 ( 0.000 0.000 -4.236) 4.236 4.246 ( -0.000 0.000 -4.236) 4.236 4.384 ( 0.000 0.000 -14.349) 14.349 4.607 ( 0.000 0.000 -7.746) 7.746 4.607 ( 0.000 0.000 -7.746) 7.746 4.788 ( -0.000 -0.000 31.722) 31.722 6.004 ( 0.000 0.000 -17.598) 17.598 6.277 ( 0.000 -0.000 0.402) 0.402 6.277 ( -0.000 -0.000 0.402) 0.402 6.488 ( 0.000 0.000 -14.429) 14.429 6.670 ( 0.000 0.000 -5.399) 5.399 6.834 ( 0.000 0.000 -17.691) 17.691 6.834 ( 0.000 0.000 -17.691) 17.691 6.919 ( -0.000 -0.000 11.085) 11.085 6.919 ( -0.000 -0.000 11.085) 11.085 7.457 ( 0.000 0.000 -1.742) 1.742 7.471 ( 0.000 0.000 -2.745) 2.745 7.690 ( 0.000 0.000 -1.129) 1.129 7.690 ( -0.000 0.000 -1.129) 1.129 7.930 ( 0.000 0.000 -2.441) 2.441 7.930 ( 0.000 0.000 -2.441) 2.441 8.220 ( 0.000 0.000 -5.612) 5.612 8.220 ( 0.000 0.000 -5.612) 5.612 8.772 ( -0.000 -0.000 22.359) 22.359 8.991 ( 0.000 0.000 0.506) 0.506 8.991 ( -0.000 -0.000 0.506) 0.506 9.178 ( -0.000 -0.000 2.875) 2.875 9.234 ( 0.000 0.000 -6.367) 6.367 9.234 ( 0.000 0.000 -6.367) 6.367 9.366 ( -0.000 -0.000 8.133) 8.133 9.575 ( -0.000 -0.000 2.496) 2.496 9.575 ( -0.000 -0.000 2.496) 2.496 9.738 ( -0.000 -0.000 13.221) 13.221 9.993 ( 0.000 0.000 -6.334) 6.334 9.993 ( 0.000 0.000 -6.334) 6.334 10.342 ( 0.000 0.000 -3.822) 3.822 10.377 ( 0.000 0.000 -0.815) 0.815 17.293 ( 0.000 -0.000 1.294) 1.294 17.293 ( -0.000 -0.000 1.294) 1.294 17.492 ( 0.000 0.000 -3.862) 3.862 17.492 ( 0.000 0.000 -3.862) 3.862 17.767 ( -0.000 -0.000 4.002) 4.002 17.767 ( -0.000 -0.000 4.002) 4.002 17.932 ( 0.000 0.000 -0.741) 0.741 17.932 ( -0.000 0.000 -0.741) 0.741 19.800 ( -0.000 -0.000 6.423) 6.423 20.871 ( 0.000 0.000 -19.865) 19.865 21.821 ( -0.000 -0.000 4.505) 4.505 22.069 ( 0.000 0.000 -1.347) 1.347 26.831 ( -0.000 -0.000 2.521) 2.521 26.872 ( -0.000 -0.000 0.042) 0.042 27.198 ( 0.000 0.000 -0.648) 0.648 27.298 ( 0.000 0.000 -1.913) 1.913 36.198 ( 0.000 0.000 -1.304) 1.304 36.198 ( -0.000 0.000 -1.304) 1.304 36.348 ( 0.000 0.000 -5.079) 5.079 36.348 ( 0.000 0.000 -5.079) 5.079 37.884 ( -0.000 -0.000 19.905) 19.905 37.884 ( -0.000 -0.000 19.905) 19.905 38.858 ( 0.000 0.000 -4.834) 4.834 38.858 ( -0.000 -0.000 -4.834) 4.834 ======================= Grid point 227 (61/65) ======================= q-point: ( 0.50 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.574 ( -6.325 -3.652 30.861) 31.713 2.993 ( 12.357 7.134 30.032) 33.250 3.043 ( -7.377 -4.259 10.978) 13.895 3.249 ( 12.790 7.384 16.959) 22.488 3.301 ( 2.681 1.548 15.195) 15.507 4.038 ( -8.847 -5.108 -1.058) 10.270 4.146 ( -6.377 -3.682 -17.078) 18.598 4.345 ( 7.342 4.239 -7.660) 11.426 4.391 ( -2.748 -1.587 -12.780) 13.168 4.647 ( 7.342 4.239 -13.779) 16.178 5.102 ( 1.254 0.724 21.268) 21.317 5.808 ( -0.626 -0.361 -14.423) 14.441 6.147 ( -7.317 -4.224 0.455) 8.461 6.200 ( -7.756 -4.478 -1.394) 9.064 6.427 ( -8.596 -4.963 -9.095) 13.463 6.463 ( 0.603 0.348 -3.663) 3.729 6.700 ( 2.159 1.246 -11.607) 11.872 6.869 ( 11.892 6.866 -8.471) 16.134 6.957 ( -0.347 -0.200 10.550) 10.558 7.187 ( 7.135 4.120 11.462) 14.116 7.452 ( 0.117 0.068 -0.980) 0.989 7.463 ( 0.596 0.344 -3.023) 3.100 7.495 ( -7.529 -4.347 -8.383) 12.077 7.749 ( 5.136 2.966 -5.062) 7.798 7.849 ( -4.533 -2.617 0.325) 5.244 7.957 ( 0.696 0.402 5.767) 5.823 8.132 ( 0.144 0.083 -8.834) 8.836 8.234 ( 5.394 3.114 -3.455) 7.123 8.891 ( -5.171 -2.986 9.531) 11.247 8.954 ( -4.703 -2.715 1.263) 5.576 9.028 ( 0.096 0.055 2.813) 2.815 9.066 ( -6.678 -3.856 -1.407) 7.839 9.191 ( 2.170 1.253 -1.410) 2.875 9.244 ( 0.880 0.508 -5.272) 5.369 9.452 ( -1.836 -1.060 9.970) 10.193 9.602 ( -0.266 -0.154 5.666) 5.674 9.617 ( -7.036 -4.062 1.971) 8.360 9.833 ( -0.944 -0.545 8.982) 9.048 9.892 ( -0.712 -0.411 -6.205) 6.259 9.924 ( 0.461 0.266 -1.828) 1.903 10.398 ( 3.644 2.104 -5.085) 6.600 10.471 ( 19.105 11.030 -6.195) 22.914 17.245 ( -5.184 -2.993 2.026) 6.320 17.317 ( -1.751 -1.011 1.527) 2.534 17.422 ( -1.769 -1.022 -4.242) 4.708 17.439 ( -0.370 -0.213 -2.271) 2.311 17.811 ( 2.109 1.218 3.244) 4.056 17.846 ( 0.788 0.455 2.777) 2.922 17.895 ( -0.722 -0.417 -1.730) 1.920 17.985 ( 4.860 2.806 -0.534) 5.638 19.898 ( 0.163 0.094 11.572) 11.573 20.655 ( 0.173 0.100 -20.426) 20.427 21.849 ( -2.157 -1.245 5.577) 6.107 22.044 ( -0.327 -0.189 -2.813) 2.839 26.869 ( 1.545 0.892 1.682) 2.452 26.879 ( 0.449 0.259 0.255) 0.578 27.181 ( -1.465 -0.846 0.477) 1.758 27.268 ( -0.680 -0.393 -2.384) 2.510 36.188 ( 1.397 0.807 1.200) 2.010 36.244 ( 3.353 1.936 -0.454) 3.899 36.309 ( 1.682 0.971 -5.132) 5.487 36.385 ( 8.323 4.805 -5.402) 11.025 37.841 ( -14.395 -8.311 16.299) 23.280 38.319 ( 10.631 6.138 23.190) 26.239 38.433 ( -17.538 -10.126 -7.868) 21.726 39.102 ( 14.917 8.612 -11.364) 20.635 ======================= Grid point 228 (62/65) ======================= q-point: (-0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.772 ( -14.329 -8.273 17.552) 24.121 2.969 ( 2.872 1.658 16.484) 16.814 3.454 ( 3.392 1.958 10.279) 11.000 3.571 ( 7.256 4.189 8.284) 11.782 3.656 ( 11.890 6.865 7.659) 15.721 3.838 ( -12.442 -7.184 2.220) 14.538 3.865 ( 1.041 0.601 -6.962) 7.065 4.238 ( -1.760 -1.016 -7.768) 8.029 4.365 ( 0.632 0.365 -3.245) 3.326 4.623 ( 7.557 4.363 -13.257) 15.871 5.222 ( -4.238 -2.447 4.260) 6.488 5.713 ( 5.728 3.307 -11.368) 13.152 5.963 ( -9.884 -5.707 -7.851) 13.852 6.066 ( -3.144 -1.815 0.651) 3.688 6.263 ( -5.579 -3.221 3.125) 7.160 6.395 ( -7.152 -4.129 2.573) 8.650 6.608 ( 0.913 0.527 -4.076) 4.210 7.042 ( 11.331 6.542 -2.655) 13.350 7.122 ( -3.230 -1.865 0.121) 3.732 7.257 ( 5.949 3.435 0.209) 6.873 7.270 ( -8.046 -4.645 1.411) 9.397 7.497 ( 0.342 0.197 1.066) 1.137 7.571 ( 7.856 4.536 0.659) 9.096 7.697 ( 4.098 2.366 -6.250) 7.839 7.882 ( 1.827 1.055 3.731) 4.286 8.057 ( 2.636 1.522 -8.123) 8.675 8.076 ( 1.926 1.112 11.225) 11.443 8.303 ( 6.219 3.590 -7.171) 10.148 8.747 ( -11.979 -6.916 -3.010) 14.156 8.881 ( -2.200 -1.270 4.706) 5.348 9.011 ( -2.815 -1.625 2.353) 4.013 9.040 ( -3.534 -2.040 4.619) 6.163 9.168 ( -2.918 -1.685 -4.907) 5.953 9.223 ( 1.293 0.747 1.249) 1.947 9.348 ( -13.636 -7.873 -2.970) 16.023 9.495 ( -1.685 -0.973 4.983) 5.349 9.661 ( -0.996 -0.575 5.474) 5.594 9.838 ( -0.616 -0.356 -1.962) 2.087 9.922 ( -2.984 -1.723 9.570) 10.171 10.003 ( 7.527 4.346 0.782) 8.727 10.382 ( 1.629 0.940 -7.574) 7.804 10.855 ( 26.149 15.097 -8.672) 31.415 17.130 ( -8.173 -4.719 1.342) 9.532 17.271 ( -3.975 -2.295 1.546) 4.843 17.346 ( -1.224 -0.707 -4.802) 5.005 17.440 ( 2.169 1.252 -1.098) 2.735 17.846 ( -3.215 -1.856 1.838) 4.142 17.859 ( 0.025 0.014 -0.724) 0.725 17.910 ( 3.779 2.182 1.150) 4.513 18.105 ( 6.959 4.018 0.727) 8.068 20.057 ( 0.950 0.548 16.180) 16.218 20.442 ( 0.306 0.176 -19.977) 19.980 21.872 ( -2.093 -1.208 6.739) 7.159 21.993 ( -0.885 -0.511 -4.601) 4.713 26.889 ( -0.075 -0.043 0.605) 0.611 26.921 ( 2.564 1.481 0.269) 2.973 27.158 ( -2.093 -1.208 2.037) 3.161 27.225 ( -0.660 -0.381 -2.834) 2.935 36.257 ( 2.506 1.447 -0.273) 2.907 36.325 ( 5.432 3.136 0.142) 6.274 36.328 ( 5.124 2.959 1.246) 6.047 36.509 ( 10.496 6.060 -7.025) 14.008 37.686 ( -16.900 -9.757 12.105) 22.964 38.024 ( -14.898 -8.601 -9.132) 19.476 38.774 ( 9.042 5.221 24.500) 26.632 39.182 ( 9.978 5.761 -18.987) 22.209 ======================= Grid point 235 (63/65) ======================= q-point: ( 0.50 0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.843 ( 0.000 -12.534 26.039) 28.899 3.230 ( -0.000 2.771 0.832) 2.893 3.313 ( -0.000 15.657 22.367) 27.303 3.359 ( -0.000 5.580 14.923) 15.933 3.438 ( -0.000 -3.214 18.403) 18.682 3.852 ( 0.000 -13.778 -13.532) 19.311 4.139 ( -0.000 5.722 -8.281) 10.065 4.230 ( 0.000 -5.406 -13.171) 14.237 4.308 ( -0.000 9.292 -2.480) 9.617 4.465 ( -0.000 10.385 -17.477) 20.330 5.336 ( -0.000 1.468 18.187) 18.246 5.602 ( 0.000 -9.239 -12.715) 15.718 6.065 ( 0.000 -16.849 3.037) 17.121 6.211 ( 0.000 -10.623 -2.253) 10.859 6.460 ( -0.000 3.358 -3.932) 5.171 6.470 ( 0.000 2.337 -8.634) 8.945 6.641 ( -0.000 15.087 -0.028) 15.088 6.666 ( 0.000 2.119 -6.229) 6.580 7.091 ( 0.000 -4.418 9.906) 10.846 7.303 ( -0.000 1.735 16.041) 16.134 7.387 ( 0.000 -4.485 -9.621) 10.615 7.436 ( 0.000 -0.631 -0.902) 1.101 7.490 ( -0.000 5.366 -5.889) 7.967 7.656 ( -0.000 7.042 -10.795) 12.889 7.869 ( 0.000 -4.913 5.587) 7.439 8.026 ( -0.000 1.987 8.313) 8.547 8.043 ( 0.000 -1.256 -7.357) 7.464 8.178 ( -0.000 6.724 -5.878) 8.931 8.908 ( 0.000 -12.043 4.105) 12.724 9.000 ( 0.000 -3.986 -0.564) 4.026 9.066 ( -0.000 -0.033 2.950) 2.950 9.104 ( -0.000 2.312 -1.459) 2.734 9.144 ( 0.000 -1.151 -1.632) 1.997 9.202 ( 0.000 0.419 -1.523) 1.580 9.496 ( 0.000 -12.546 8.294) 15.040 9.632 ( 0.000 -2.456 2.834) 3.750 9.761 ( 0.000 -3.209 -6.595) 7.335 9.823 ( -0.000 9.444 5.453) 10.905 9.894 ( 0.000 -2.304 0.772) 2.430 9.983 ( -0.000 10.385 -0.962) 10.430 10.281 ( -0.000 2.533 -2.285) 3.412 10.383 ( -0.000 10.346 -3.201) 10.829 17.290 ( 0.000 -3.373 3.101) 4.582 17.342 ( 0.000 -7.358 -3.252) 8.045 17.359 ( -0.000 0.529 1.366) 1.465 17.393 ( 0.000 -2.159 -1.925) 2.893 17.817 ( -0.000 -0.209 2.907) 2.914 17.900 ( -0.000 1.501 -2.061) 2.550 17.914 ( -0.000 0.646 -0.209) 0.679 17.952 ( -0.000 7.842 0.470) 7.856 20.044 ( -0.000 0.214 15.616) 15.617 20.438 ( 0.000 0.604 -20.112) 20.121 21.907 ( -0.000 -1.689 5.280) 5.543 22.008 ( 0.000 -0.606 -3.897) 3.944 26.879 ( -0.000 1.107 0.758) 1.341 26.885 ( -0.000 1.223 0.230) 1.245 27.193 ( 0.000 -1.297 1.560) 2.029 27.239 ( 0.000 -1.111 -2.565) 2.796 36.188 ( -0.000 0.133 1.921) 1.926 36.268 ( -0.000 6.216 1.461) 6.386 36.294 ( -0.000 3.738 -3.052) 4.825 36.298 ( -0.000 6.135 -5.299) 8.107 38.039 ( 0.000 -15.697 15.563) 22.104 38.303 ( 0.000 -22.487 -11.105) 25.080 38.537 ( -0.000 11.456 21.965) 24.773 38.977 ( -0.000 18.046 -15.868) 24.030 ======================= Grid point 236 (64/65) ======================= q-point: (-0.38 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.000 ( -15.147 -1.158 -13.022) 20.009 3.000 ( 6.571 -13.697 13.022) 20.009 3.552 ( -3.782 3.150 -5.142) 7.118 3.552 ( 4.619 -1.701 5.142) 7.118 3.684 ( 5.339 8.934 -12.742) 16.452 3.684 ( 5.068 9.090 12.742) 16.452 4.072 ( 7.224 -9.489 -4.064) 12.600 4.072 ( -11.830 1.511 4.064) 12.600 4.439 ( 5.331 6.678 -10.773) 13.750 4.439 ( 3.118 7.956 10.773) 13.750 5.436 ( 6.824 -9.484 -11.150) 16.150 5.436 ( -11.626 1.168 11.150) 16.150 5.996 ( -11.362 -6.299 -7.103) 14.806 5.996 ( 0.226 -12.989 7.103) 14.806 6.415 ( 3.628 -1.448 -2.072) 4.422 6.415 ( -3.068 2.418 2.072) 4.422 6.748 ( 9.951 -1.429 -7.940) 12.811 6.748 ( -6.213 7.904 7.940) 12.811 7.210 ( -4.198 5.496 -9.488) 11.741 7.210 ( 6.858 -0.888 9.488) 11.741 7.406 ( 1.015 -3.935 -5.350) 6.719 7.406 ( -3.915 -1.089 5.350) 6.719 7.602 ( 1.036 8.185 -8.951) 12.173 7.602 ( 6.571 4.989 8.951) 12.173 7.939 ( -0.702 0.366 -7.744) 7.784 7.939 ( 0.668 -0.424 7.744) 7.784 8.178 ( 2.497 4.782 -9.736) 11.131 8.178 ( 2.893 4.554 9.736) 11.131 8.845 ( -11.615 -4.574 -3.389) 12.935 8.845 ( 1.846 -12.346 3.389) 12.935 9.083 ( 0.996 -1.306 -3.141) 3.544 9.083 ( -1.630 0.210 3.141) 3.544 9.179 ( 1.961 -0.570 -1.564) 2.572 9.179 ( -1.474 1.413 1.564) 2.572 9.451 ( -14.578 -7.220 -5.050) 17.034 9.451 ( 1.037 -16.235 5.050) 17.034 9.740 ( 1.006 -1.357 -5.185) 5.453 9.740 ( -1.678 0.193 5.185) 5.453 10.029 ( 1.318 3.646 -4.525) 5.958 10.029 ( 2.498 2.964 4.525) 5.958 10.492 ( 22.390 6.256 -3.898) 23.573 10.492 ( -5.777 22.519 3.898) 23.573 17.235 ( 0.472 -8.837 -2.795) 9.280 17.235 ( -7.889 -4.010 2.795) 9.280 17.368 ( 3.354 -2.925 -1.401) 4.666 17.368 ( -4.210 1.443 1.401) 4.666 17.855 ( -0.494 1.013 -2.201) 2.473 17.855 ( 1.124 0.079 2.201) 2.473 18.004 ( 7.167 2.275 -1.146) 7.607 18.004 ( -1.613 7.345 1.146) 7.607 20.236 ( 0.063 0.870 -18.649) 18.670 20.236 ( 0.722 0.490 18.649) 18.670 21.945 ( -0.808 -1.269 -5.447) 5.651 21.945 ( -0.695 -1.334 5.447) 5.651 26.901 ( 1.439 0.832 -0.256) 1.682 26.901 ( 0.001 1.663 0.256) 1.682 27.196 ( -0.461 -1.504 -2.615) 3.052 27.196 ( -1.072 -1.151 2.615) 3.052 36.256 ( -1.258 4.262 -3.811) 5.854 36.256 ( 4.320 1.041 3.811) 5.854 36.381 ( 6.735 6.830 -4.421) 10.562 36.381 ( 2.548 9.248 4.421) 10.562 37.945 ( -6.042 -18.789 -11.736) 22.962 37.945 ( -13.251 -14.627 11.736) 22.962 38.942 ( 3.202 12.198 -21.823) 25.205 38.942 ( 8.963 8.872 21.823) 25.205 ======================= Grid point 307 (65/65) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.250 ( 0.000 0.000 -9.440) 9.440 3.250 ( 0.000 0.000 -9.440) 9.440 3.250 ( -0.000 -0.000 9.440) 9.440 3.250 ( -0.000 -0.000 9.440) 9.440 3.747 ( 0.000 0.000 -23.144) 23.144 3.747 ( -0.000 -0.000 23.144) 23.144 4.178 ( 0.000 0.000 -7.828) 7.828 4.178 ( 0.000 0.000 -7.828) 7.828 4.178 ( -0.000 -0.000 7.828) 7.828 4.178 ( -0.000 -0.000 7.828) 7.828 5.515 ( 0.000 0.000 -14.834) 14.834 5.515 ( -0.000 -0.000 14.834) 14.834 6.399 ( 0.000 0.000 -7.957) 7.957 6.399 ( -0.000 -0.000 7.957) 7.957 6.406 ( 0.000 0.000 -8.123) 8.123 6.406 ( 0.000 0.000 -8.123) 8.123 6.406 ( -0.000 -0.000 8.123) 8.123 6.406 ( -0.000 -0.000 8.123) 8.123 7.378 ( 0.000 0.000 -15.047) 15.047 7.378 ( 0.000 0.000 -15.047) 15.047 7.378 ( -0.000 -0.000 15.047) 15.047 7.378 ( -0.000 -0.000 15.047) 15.047 7.428 ( 0.000 0.000 -0.100) 0.100 7.428 ( -0.000 -0.000 0.100) 0.100 8.019 ( 0.000 0.000 -5.741) 5.741 8.019 ( 0.000 0.000 -5.741) 5.741 8.019 ( -0.000 -0.000 5.741) 5.741 8.019 ( -0.000 -0.000 5.741) 5.741 9.063 ( 0.000 0.000 -3.819) 3.819 9.063 ( 0.000 0.000 -3.819) 3.819 9.063 ( -0.000 -0.000 3.819) 3.819 9.063 ( -0.000 -0.000 3.819) 3.819 9.164 ( 0.000 0.000 -3.991) 3.991 9.164 ( -0.000 -0.000 3.991) 3.991 9.757 ( 0.000 0.000 -7.494) 7.494 9.757 ( 0.000 0.000 -7.494) 7.494 9.757 ( -0.000 -0.000 7.494) 7.494 9.757 ( -0.000 -0.000 7.494) 7.494 9.806 ( 0.000 0.000 -13.549) 13.549 9.806 ( -0.000 -0.000 13.549) 13.549 10.261 ( 0.000 0.000 -4.569) 4.569 10.261 ( -0.000 -0.000 4.569) 4.569 17.370 ( 0.000 0.000 -3.356) 3.356 17.370 ( 0.000 0.000 -3.356) 3.356 17.370 ( -0.000 -0.000 3.356) 3.356 17.370 ( -0.000 -0.000 3.356) 3.356 17.877 ( 0.000 0.000 -2.662) 2.662 17.877 ( 0.000 0.000 -2.662) 2.662 17.877 ( -0.000 -0.000 2.662) 2.662 17.877 ( -0.000 -0.000 2.662) 2.662 20.225 ( 0.000 0.000 -18.442) 18.442 20.225 ( -0.000 -0.000 18.442) 18.442 21.971 ( 0.000 0.000 -4.294) 4.294 21.971 ( -0.000 -0.000 4.294) 4.294 26.875 ( 0.000 0.000 -0.264) 0.264 26.875 ( -0.000 -0.000 0.264) 0.264 27.224 ( 0.000 0.000 -2.130) 2.130 27.224 ( -0.000 -0.000 2.130) 2.130 36.221 ( 0.000 0.000 -2.564) 2.564 36.221 ( 0.000 0.000 -2.564) 2.564 36.221 ( -0.000 -0.000 2.564) 2.564 36.221 ( -0.000 -0.000 2.564) 2.564 38.496 ( 0.000 0.000 -16.568) 16.568 38.496 ( 0.000 0.000 -16.568) 16.568 38.496 ( -0.000 -0.000 16.568) 16.568 38.496 ( -0.000 -0.000 16.568) 16.568 =================== 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 3/33792 10.0 324.392 324.392 470.901 0.000 -0.000 -0.000 3/33792 20.0 49.076 49.076 58.446 0.000 -0.000 -0.000 3/33792 30.0 22.436 22.436 26.468 0.000 -0.000 -0.000 3/33792 40.0 14.160 14.160 16.375 0.000 -0.000 -0.000 3/33792 50.0 10.309 10.309 11.751 0.000 -0.000 -0.000 3/33792 60.0 8.123 8.123 9.172 0.000 -0.000 -0.000 3/33792 70.0 6.738 6.738 7.555 0.000 -0.000 -0.000 3/33792 80.0 5.793 5.793 6.460 0.000 -0.000 -0.000 3/33792 90.0 5.111 5.111 5.673 0.000 -0.000 -0.000 3/33792 100.0 4.595 4.595 5.080 0.000 -0.000 -0.000 3/33792 110.0 4.190 4.190 4.616 0.000 -0.000 -0.000 3/33792 120.0 3.861 3.861 4.242 0.000 -0.000 -0.000 3/33792 130.0 3.587 3.587 3.933 0.000 -0.000 -0.000 3/33792 140.0 3.354 3.354 3.672 0.000 -0.000 -0.000 3/33792 150.0 3.153 3.153 3.449 0.000 -0.000 -0.000 3/33792 160.0 2.977 2.977 3.256 0.000 -0.000 -0.000 3/33792 170.0 2.820 2.820 3.086 0.000 -0.000 -0.000 3/33792 180.0 2.681 2.681 2.937 0.000 -0.000 -0.000 3/33792 190.0 2.555 2.555 2.803 0.000 -0.000 -0.000 3/33792 200.0 2.442 2.442 2.684 0.000 -0.000 -0.000 3/33792 210.0 2.338 2.338 2.576 0.000 -0.000 -0.000 3/33792 220.0 2.243 2.243 2.479 0.000 -0.000 -0.000 3/33792 230.0 2.156 2.156 2.390 0.000 -0.000 -0.000 3/33792 240.0 2.076 2.076 2.309 0.000 -0.000 -0.000 3/33792 250.0 2.002 2.002 2.235 0.000 -0.000 -0.000 3/33792 260.0 1.933 1.933 2.167 0.000 -0.000 -0.000 3/33792 270.0 1.869 1.869 2.105 0.000 -0.000 -0.000 3/33792 280.0 1.809 1.809 2.047 0.000 -0.000 -0.000 3/33792 290.0 1.753 1.753 1.993 0.000 -0.000 -0.000 3/33792 300.0 1.701 1.701 1.943 0.000 -0.000 -0.000 3/33792 310.0 1.652 1.652 1.897 0.000 -0.000 -0.000 3/33792 320.0 1.606 1.606 1.853 0.000 -0.000 -0.000 3/33792 330.0 1.562 1.562 1.813 0.000 -0.000 -0.000 3/33792 340.0 1.522 1.522 1.775 0.000 -0.000 -0.000 3/33792 350.0 1.483 1.483 1.739 0.000 -0.000 -0.000 3/33792 360.0 1.446 1.446 1.705 0.000 -0.000 -0.000 3/33792 370.0 1.411 1.411 1.673 0.000 -0.000 -0.000 3/33792 380.0 1.378 1.378 1.643 0.000 -0.000 -0.000 3/33792 390.0 1.347 1.347 1.614 0.000 -0.000 -0.000 3/33792 400.0 1.317 1.317 1.587 0.000 -0.000 -0.000 3/33792 410.0 1.289 1.289 1.561 0.000 -0.000 -0.000 3/33792 420.0 1.262 1.262 1.537 0.000 -0.000 -0.000 3/33792 430.0 1.236 1.236 1.513 0.000 -0.000 -0.000 3/33792 440.0 1.211 1.211 1.491 0.000 -0.000 -0.000 3/33792 450.0 1.187 1.187 1.469 0.000 -0.000 -0.000 3/33792 460.0 1.164 1.164 1.449 0.000 -0.000 -0.000 3/33792 470.0 1.143 1.143 1.429 0.000 -0.000 -0.000 3/33792 480.0 1.122 1.122 1.410 0.000 -0.000 -0.000 3/33792 490.0 1.101 1.101 1.391 0.000 -0.000 -0.000 3/33792 500.0 1.082 1.082 1.374 0.000 -0.000 -0.000 3/33792 510.0 1.063 1.063 1.357 0.000 -0.000 -0.000 3/33792 520.0 1.045 1.045 1.340 0.000 -0.000 -0.000 3/33792 530.0 1.028 1.028 1.324 0.000 -0.000 -0.000 3/33792 540.0 1.011 1.011 1.309 0.000 -0.000 -0.000 3/33792 550.0 0.995 0.995 1.294 0.000 -0.000 -0.000 3/33792 560.0 0.980 0.980 1.279 0.000 -0.000 -0.000 3/33792 570.0 0.965 0.965 1.265 0.000 -0.000 -0.000 3/33792 580.0 0.950 0.950 1.251 0.000 -0.000 -0.000 3/33792 590.0 0.936 0.936 1.238 0.000 -0.000 -0.000 3/33792 600.0 0.922 0.922 1.225 0.000 -0.000 -0.000 3/33792 610.0 0.909 0.909 1.212 0.000 -0.000 -0.000 3/33792 620.0 0.896 0.896 1.200 0.000 -0.000 -0.000 3/33792 630.0 0.884 0.884 1.188 0.000 -0.000 -0.000 3/33792 640.0 0.872 0.872 1.176 0.000 -0.000 -0.000 3/33792 650.0 0.860 0.860 1.165 0.000 -0.000 -0.000 3/33792 660.0 0.848 0.848 1.154 0.000 -0.000 -0.000 3/33792 670.0 0.837 0.837 1.143 0.000 -0.000 -0.000 3/33792 680.0 0.827 0.827 1.132 0.000 -0.000 -0.000 3/33792 690.0 0.816 0.816 1.122 0.000 -0.000 -0.000 3/33792 700.0 0.806 0.806 1.111 0.000 -0.000 -0.000 3/33792 710.0 0.796 0.796 1.101 0.000 -0.000 -0.000 3/33792 720.0 0.786 0.786 1.092 0.000 -0.000 -0.000 3/33792 730.0 0.777 0.777 1.082 0.000 -0.000 -0.000 3/33792 740.0 0.767 0.767 1.073 0.000 -0.000 -0.000 3/33792 750.0 0.758 0.758 1.063 0.000 -0.000 -0.000 3/33792 760.0 0.750 0.750 1.054 0.000 -0.000 -0.000 3/33792 770.0 0.741 0.741 1.046 0.000 -0.000 -0.000 3/33792 780.0 0.733 0.733 1.037 0.000 -0.000 -0.000 3/33792 790.0 0.725 0.725 1.028 0.000 -0.000 -0.000 3/33792 800.0 0.717 0.717 1.020 0.000 -0.000 -0.000 3/33792 810.0 0.709 0.709 1.012 0.000 -0.000 -0.000 3/33792 820.0 0.701 0.701 1.004 0.000 -0.000 -0.000 3/33792 830.0 0.694 0.694 0.996 0.000 -0.000 -0.000 3/33792 840.0 0.687 0.687 0.988 0.000 -0.000 -0.000 3/33792 850.0 0.679 0.679 0.980 0.000 -0.000 -0.000 3/33792 860.0 0.672 0.672 0.972 0.000 -0.000 -0.000 3/33792 870.0 0.666 0.666 0.965 0.000 -0.000 -0.000 3/33792 880.0 0.659 0.659 0.958 0.000 -0.000 -0.000 3/33792 890.0 0.652 0.652 0.951 0.000 -0.000 -0.000 3/33792 900.0 0.646 0.646 0.943 0.000 -0.000 -0.000 3/33792 910.0 0.640 0.640 0.936 0.000 -0.000 -0.000 3/33792 920.0 0.634 0.634 0.930 0.000 -0.000 -0.000 3/33792 930.0 0.628 0.628 0.923 0.000 -0.000 -0.000 3/33792 940.0 0.622 0.622 0.916 0.000 -0.000 -0.000 3/33792 950.0 0.616 0.616 0.910 0.000 -0.000 -0.000 3/33792 960.0 0.610 0.610 0.903 0.000 -0.000 -0.000 3/33792 970.0 0.605 0.605 0.897 0.000 -0.000 -0.000 3/33792 980.0 0.599 0.599 0.891 0.000 -0.000 -0.000 3/33792 990.0 0.594 0.594 0.884 0.000 -0.000 -0.000 3/33792 1000.0 0.589 0.589 0.878 0.000 -0.000 -0.000 3/33792 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:39:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|