----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 19:07:48]------------------------- 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: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-31c (163) Number of symmetry operations in supercell: 12 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.200118129443780 0.000000000000000 0.000000000000000 b -4.600059064721890 7.967536017916084 0.000000000000000 c 0.000000000000000 0.000000000000000 17.134947730000000 Atomic positions (fractional): *1 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 2 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 *3 Lu 0.33333333333333 0.66666666666667 0.75000000000000 174.967 4 Lu 0.66666666666667 0.33333333333333 0.25000000000000 174.967 *5 Nb 0.15688245464202 0.19967195629415 0.93099371802881 92.906 6 Nb 0.84311754535798 0.80032804370584 0.06900628197119 92.906 7 Nb 0.04278950165213 0.19967195629415 0.56900628197119 92.906 8 Nb 0.19967195629415 0.04278950165213 0.06900628197119 92.906 9 Nb 0.80032804370584 0.95721049834787 0.93099371802881 92.906 10 Nb 0.80032804370584 0.84311754535798 0.56900628197119 92.906 11 Nb 0.95721049834787 0.80032804370584 0.43099371802881 92.906 12 Nb 0.04278950165213 0.84311754535798 0.93099371802881 92.906 13 Nb 0.84311754535798 0.04278950165213 0.43099371802881 92.906 14 Nb 0.15688245464202 0.95721049834787 0.56900628197119 92.906 15 Nb 0.19967195629415 0.15688245464202 0.43099371802881 92.906 16 Nb 0.95721049834787 0.15688245464202 0.06900628197119 92.906 *17 Cl 0.45199219620470 0.09182814983512 0.16297477421537 35.453 *18 Cl 0.13789619149487 0.42078258548365 0.00106273100216 35.453 19 Cl 0.45199219620470 0.36016404636959 0.33702522578463 35.453 20 Cl 0.57921741451635 0.86210380850513 0.49893726899785 35.453 *21 Cl 0.81214366871052 0.76240539159671 0.83816632056380 35.453 22 Cl 0.42078258548365 0.13789619149487 0.50106273100216 35.453 23 Cl 0.23759460840329 0.04973827711382 0.83816632056380 35.453 24 Cl 0.86210380850513 0.28288639398877 0.50106273100216 35.453 25 Cl 0.36016404636959 0.90817185016488 0.66297477421537 35.453 26 Cl 0.42078258548365 0.28288639398877 0.99893726899784 35.453 27 Cl 0.23759460840329 0.18785633128948 0.66183367943620 35.453 28 Cl 0.09182814983512 0.63983595363041 0.83702522578463 35.453 29 Cl 0.90817185016488 0.36016404636959 0.16297477421537 35.453 30 Cl 0.63983595363041 0.54800780379530 0.16297477421537 35.453 31 Cl 0.86210380850513 0.57921741451635 0.99893726899784 35.453 32 Cl 0.54800780379530 0.90817185016488 0.83702522578463 35.453 33 Cl 0.71711360601123 0.57921741451635 0.50106273100216 35.453 34 Cl 0.81214366871052 0.04973827711382 0.66183367943620 35.453 35 Cl 0.90817185016488 0.54800780379530 0.33702522578463 35.453 36 Cl 0.95026172288618 0.76240539159671 0.66183367943620 35.453 37 Cl 0.18785633128948 0.23759460840329 0.16183367943620 35.453 38 Cl 0.95026172288618 0.18785633128948 0.83816632056380 35.453 39 Cl 0.04973827711382 0.81214366871052 0.16183367943620 35.453 40 Cl 0.09182814983512 0.45199219620470 0.66297477421537 35.453 41 Cl 0.54800780379530 0.63983595363041 0.66297477421537 35.453 42 Cl 0.28288639398877 0.42078258548365 0.49893726899785 35.453 43 Cl 0.76240539159671 0.95026172288618 0.16183367943620 35.453 44 Cl 0.76240539159671 0.81214366871052 0.33816632056380 35.453 45 Cl 0.57921741451635 0.71711360601123 0.00106273100216 35.453 46 Cl 0.13789619149487 0.71711360601123 0.49893726899785 35.453 47 Cl 0.71711360601123 0.13789619149487 0.99893726899784 35.453 48 Cl 0.36016404636959 0.45199219620470 0.83702522578463 35.453 49 Cl 0.04973827711382 0.23759460840329 0.33816632056380 35.453 50 Cl 0.28288639398877 0.86210380850513 0.00106273100216 35.453 51 Cl 0.63983595363041 0.09182814983512 0.33702522578463 35.453 52 Cl 0.18785633128948 0.95026172288618 0.33816632056380 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.200118129443780 0.000000000000000 0.000000000000000 b -4.600059064721890 7.967536017916084 0.000000000000000 c 0.000000000000000 0.000000000000000 17.134947730000000 Atomic positions (fractional): *1 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 > 1 2 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 > 2 *3 Lu 0.33333333333333 0.66666666666667 0.75000000000000 174.967 > 3 4 Lu 0.66666666666667 0.33333333333333 0.25000000000000 174.967 > 4 *5 Nb 0.15688245464202 0.19967195629415 0.93099371802881 92.906 > 5 6 Nb 0.84311754535798 0.80032804370584 0.06900628197119 92.906 > 6 7 Nb 0.04278950165213 0.19967195629415 0.56900628197119 92.906 > 7 8 Nb 0.19967195629415 0.04278950165213 0.06900628197119 92.906 > 8 9 Nb 0.80032804370584 0.95721049834787 0.93099371802881 92.906 > 9 10 Nb 0.80032804370584 0.84311754535798 0.56900628197119 92.906 > 10 11 Nb 0.95721049834787 0.80032804370584 0.43099371802881 92.906 > 11 12 Nb 0.04278950165213 0.84311754535798 0.93099371802881 92.906 > 12 13 Nb 0.84311754535798 0.04278950165213 0.43099371802881 92.906 > 13 14 Nb 0.15688245464202 0.95721049834787 0.56900628197119 92.906 > 14 15 Nb 0.19967195629415 0.15688245464202 0.43099371802881 92.906 > 15 16 Nb 0.95721049834787 0.15688245464202 0.06900628197119 92.906 > 16 *17 Cl 0.45199219620470 0.09182814983512 0.16297477421537 35.453 > 17 *18 Cl 0.13789619149487 0.42078258548365 0.00106273100216 35.453 > 18 19 Cl 0.45199219620470 0.36016404636959 0.33702522578463 35.453 > 19 20 Cl 0.57921741451635 0.86210380850513 0.49893726899785 35.453 > 20 *21 Cl 0.81214366871052 0.76240539159671 0.83816632056380 35.453 > 21 22 Cl 0.42078258548365 0.13789619149487 0.50106273100216 35.453 > 22 23 Cl 0.23759460840329 0.04973827711382 0.83816632056380 35.453 > 23 24 Cl 0.86210380850513 0.28288639398877 0.50106273100216 35.453 > 24 25 Cl 0.36016404636959 0.90817185016488 0.66297477421537 35.453 > 25 26 Cl 0.42078258548365 0.28288639398877 0.99893726899784 35.453 > 26 27 Cl 0.23759460840329 0.18785633128948 0.66183367943620 35.453 > 27 28 Cl 0.09182814983512 0.63983595363041 0.83702522578463 35.453 > 28 29 Cl 0.90817185016488 0.36016404636959 0.16297477421537 35.453 > 29 30 Cl 0.63983595363041 0.54800780379530 0.16297477421537 35.453 > 30 31 Cl 0.86210380850513 0.57921741451635 0.99893726899784 35.453 > 31 32 Cl 0.54800780379530 0.90817185016488 0.83702522578463 35.453 > 32 33 Cl 0.71711360601123 0.57921741451635 0.50106273100216 35.453 > 33 34 Cl 0.81214366871052 0.04973827711382 0.66183367943620 35.453 > 34 35 Cl 0.90817185016488 0.54800780379530 0.33702522578463 35.453 > 35 36 Cl 0.95026172288618 0.76240539159671 0.66183367943620 35.453 > 36 37 Cl 0.18785633128948 0.23759460840329 0.16183367943620 35.453 > 37 38 Cl 0.95026172288618 0.18785633128948 0.83816632056380 35.453 > 38 39 Cl 0.04973827711382 0.81214366871052 0.16183367943620 35.453 > 39 40 Cl 0.09182814983512 0.45199219620470 0.66297477421537 35.453 > 40 41 Cl 0.54800780379530 0.63983595363041 0.66297477421537 35.453 > 41 42 Cl 0.28288639398877 0.42078258548365 0.49893726899785 35.453 > 42 43 Cl 0.76240539159671 0.95026172288618 0.16183367943620 35.453 > 43 44 Cl 0.76240539159671 0.81214366871052 0.33816632056380 35.453 > 44 45 Cl 0.57921741451635 0.71711360601123 0.00106273100216 35.453 > 45 46 Cl 0.13789619149487 0.71711360601123 0.49893726899785 35.453 > 46 47 Cl 0.71711360601123 0.13789619149487 0.99893726899784 35.453 > 47 48 Cl 0.36016404636959 0.45199219620470 0.83702522578463 35.453 > 48 49 Cl 0.04973827711382 0.23759460840329 0.33816632056380 35.453 > 49 50 Cl 0.28288639398877 0.86210380850513 0.00106273100216 35.453 > 50 51 Cl 0.63983595363041 0.09182814983512 0.33702522578463 35.453 > 51 52 Cl 0.18785633128948 0.95026172288618 0.33816632056380 35.453 > 52 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.200118129443780 0.000000000000000 0.000000000000000 b -4.600059064721890 7.967536017916084 0.000000000000000 c 0.000000000000000 0.000000000000000 17.134947730000000 Atomic positions (fractional): *1 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 > 1 2 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 > 2 *3 Lu 0.33333333333333 0.66666666666667 0.75000000000000 174.967 > 3 4 Lu 0.66666666666667 0.33333333333333 0.25000000000000 174.967 > 4 *5 Nb 0.15688245464202 0.19967195629415 0.93099371802881 92.906 > 5 6 Nb 0.84311754535798 0.80032804370584 0.06900628197119 92.906 > 6 7 Nb 0.04278950165213 0.19967195629415 0.56900628197119 92.906 > 7 8 Nb 0.19967195629415 0.04278950165213 0.06900628197119 92.906 > 8 9 Nb 0.80032804370584 0.95721049834787 0.93099371802881 92.906 > 9 10 Nb 0.80032804370584 0.84311754535798 0.56900628197119 92.906 > 10 11 Nb 0.95721049834787 0.80032804370584 0.43099371802881 92.906 > 11 12 Nb 0.04278950165213 0.84311754535798 0.93099371802881 92.906 > 12 13 Nb 0.84311754535798 0.04278950165213 0.43099371802881 92.906 > 13 14 Nb 0.15688245464202 0.95721049834787 0.56900628197119 92.906 > 14 15 Nb 0.19967195629415 0.15688245464202 0.43099371802881 92.906 > 15 16 Nb 0.95721049834787 0.15688245464202 0.06900628197119 92.906 > 16 *17 Cl 0.45199219620470 0.09182814983512 0.16297477421537 35.453 > 17 *18 Cl 0.13789619149487 0.42078258548365 0.00106273100216 35.453 > 18 19 Cl 0.45199219620470 0.36016404636959 0.33702522578463 35.453 > 19 20 Cl 0.57921741451635 0.86210380850513 0.49893726899785 35.453 > 20 *21 Cl 0.81214366871052 0.76240539159671 0.83816632056380 35.453 > 21 22 Cl 0.42078258548365 0.13789619149487 0.50106273100216 35.453 > 22 23 Cl 0.23759460840329 0.04973827711382 0.83816632056380 35.453 > 23 24 Cl 0.86210380850513 0.28288639398877 0.50106273100216 35.453 > 24 25 Cl 0.36016404636959 0.90817185016488 0.66297477421537 35.453 > 25 26 Cl 0.42078258548365 0.28288639398877 0.99893726899784 35.453 > 26 27 Cl 0.23759460840329 0.18785633128948 0.66183367943620 35.453 > 27 28 Cl 0.09182814983512 0.63983595363041 0.83702522578463 35.453 > 28 29 Cl 0.90817185016488 0.36016404636959 0.16297477421537 35.453 > 29 30 Cl 0.63983595363041 0.54800780379530 0.16297477421537 35.453 > 30 31 Cl 0.86210380850513 0.57921741451635 0.99893726899784 35.453 > 31 32 Cl 0.54800780379530 0.90817185016488 0.83702522578463 35.453 > 32 33 Cl 0.71711360601123 0.57921741451635 0.50106273100216 35.453 > 33 34 Cl 0.81214366871052 0.04973827711382 0.66183367943620 35.453 > 34 35 Cl 0.90817185016488 0.54800780379530 0.33702522578463 35.453 > 35 36 Cl 0.95026172288618 0.76240539159671 0.66183367943620 35.453 > 36 37 Cl 0.18785633128948 0.23759460840329 0.16183367943620 35.453 > 37 38 Cl 0.95026172288618 0.18785633128948 0.83816632056380 35.453 > 38 39 Cl 0.04973827711382 0.81214366871052 0.16183367943620 35.453 > 39 40 Cl 0.09182814983512 0.45199219620470 0.66297477421537 35.453 > 40 41 Cl 0.54800780379530 0.63983595363041 0.66297477421537 35.453 > 41 42 Cl 0.28288639398877 0.42078258548365 0.49893726899785 35.453 > 42 43 Cl 0.76240539159671 0.95026172288618 0.16183367943620 35.453 > 43 44 Cl 0.76240539159671 0.81214366871052 0.33816632056380 35.453 > 44 45 Cl 0.57921741451635 0.71711360601123 0.00106273100216 35.453 > 45 46 Cl 0.13789619149487 0.71711360601123 0.49893726899785 35.453 > 46 47 Cl 0.71711360601123 0.13789619149487 0.99893726899784 35.453 > 47 48 Cl 0.36016404636959 0.45199219620470 0.83702522578463 35.453 > 48 49 Cl 0.04973827711382 0.23759460840329 0.33816632056380 35.453 > 49 50 Cl 0.28288639398877 0.86210380850513 0.00106273100216 35.453 > 50 51 Cl 0.63983595363041 0.09182814983512 0.33702522578463 35.453 > 51 52 Cl 0.18785633128948 0.95026172288618 0.33816632056380 35.453 > 52 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6363366 -0.0000000 0.0000000 -0.0000000 4.6363366 0.0000000 0.0000000 0.0000000 5.8119185 -------------------------- Born effective charges -------------------------- 1 Cs 1.7301129 -0.0000000 0.0000000 0.0000000 1.7301129 -0.0000000 0.0000000 0.0000000 1.5882442 2 Cs 1.7301129 -0.0000000 0.0000000 0.0000000 1.7301129 -0.0000000 0.0000000 0.0000000 1.5882442 3 Lu 4.3644364 -0.0000000 0.0000000 0.0000000 4.3644364 -0.0000000 0.0000000 0.0000000 5.3855646 4 Lu 4.3644364 -0.0000000 0.0000000 0.0000000 4.3644364 -0.0000000 0.0000000 0.0000000 5.3855646 5 Nb 1.3332079 0.2121476 -0.1428974 0.2780579 2.2332473 -0.5501474 -0.1100879 -0.8383047 2.0222545 6 Nb 1.3332079 0.2121476 -0.1428974 0.2780579 2.2332473 -0.5501474 -0.1100879 -0.8383047 2.0222545 7 Nb 1.3332079 -0.2121476 -0.1428974 -0.2780579 2.2332473 0.5501474 -0.1100879 0.8383047 2.0222545 8 Nb 2.2205027 0.2342220 0.5478903 0.3001322 1.3459526 0.1513210 0.7810371 0.3238135 2.0222545 9 Nb 2.2205027 0.2342220 0.5478903 0.3001322 1.3459526 0.1513210 0.7810371 0.3238135 2.0222545 10 Nb 1.7959723 0.5452350 -0.4049929 0.4793247 1.7704830 -0.3988265 -0.6709492 -0.5144913 2.0222545 11 Nb 1.3332079 -0.2121476 -0.1428974 -0.2780579 2.2332473 0.5501474 -0.1100879 0.8383047 2.0222545 12 Nb 1.7959723 -0.5452350 -0.4049929 -0.4793247 1.7704830 0.3988265 -0.6709492 0.5144913 2.0222545 13 Nb 2.2205027 -0.2342220 0.5478903 -0.3001322 1.3459526 -0.1513210 0.7810371 -0.3238135 2.0222545 14 Nb 2.2205027 -0.2342220 0.5478903 -0.3001322 1.3459526 -0.1513210 0.7810371 -0.3238135 2.0222545 15 Nb 1.7959723 0.5452350 -0.4049929 0.4793247 1.7704830 -0.3988265 -0.6709492 -0.5144913 2.0222545 16 Nb 1.7959723 -0.5452350 -0.4049929 -0.4793247 1.7704830 0.3988265 -0.6709492 0.5144913 2.0222545 17 Cl -1.6087653 -0.7402878 -1.0769476 -0.4420123 -1.1436885 -0.5836143 -0.9330303 -0.7661919 -1.5837587 18 Cl -0.2557269 0.2552770 0.1424441 0.1957793 -1.5016038 -0.0784696 0.0835622 0.0371140 -0.2556759 19 Cl -1.7719087 -0.3478214 1.0438987 -0.6460969 -0.9805451 0.6408568 1.1300568 0.4249320 -1.5837587 20 Cl -1.3854477 -0.4564653 -0.1391787 -0.3969677 -0.3718830 0.0841253 -0.0096394 0.0909239 -0.2556759 21 Cl -0.4175092 -0.0778855 -0.1994369 -0.0334846 -0.6706780 -0.5956544 -0.1607078 -0.8993437 -1.3451214 22 Cl -1.3854477 -0.4564653 -0.1391787 -0.3969677 -0.3718830 0.0841253 -0.0096394 0.0909239 -0.2556759 23 Cl -0.6556105 -0.1039832 0.6155703 -0.0595823 -0.4325768 0.1251098 0.8592084 0.3104949 -1.3451214 24 Cl -0.9948215 0.6224958 -0.0032653 0.6819934 -0.7625092 -0.1625950 -0.0739227 -0.0538100 -0.2556759 25 Cl -1.6087653 0.7402878 -1.0769476 0.4420123 -1.1436885 0.5836143 -0.9330303 0.7661919 -1.5837587 26 Cl -0.9948215 -0.6224958 -0.0032653 -0.6819934 -0.7625092 0.1625950 -0.0739227 0.0538100 -0.2556759 27 Cl -0.5591611 -0.1152674 -0.4161334 -0.1596682 -0.5290261 -0.4705446 -0.6985007 -0.5888489 -1.3451214 28 Cl -1.7719087 0.3478214 1.0438987 0.6460969 -0.9805451 -0.6408568 1.1300568 -0.4249320 -1.5837587 29 Cl -1.7719087 0.3478214 1.0438987 0.6460969 -0.9805451 -0.6408568 1.1300568 -0.4249320 -1.5837587 30 Cl -0.7480067 -0.0549469 0.0330490 0.2433286 -2.0044470 1.2244712 -0.1970265 1.1911239 -1.5837587 31 Cl -0.2557269 0.2552770 0.1424441 0.1957793 -1.5016038 -0.0784696 0.0835622 0.0371140 -0.2556759 32 Cl -1.6087653 -0.7402878 -1.0769476 -0.4420123 -1.1436885 -0.5836143 -0.9330303 -0.7661919 -1.5837587 33 Cl -0.2557269 -0.2552770 0.1424441 -0.1957793 -1.5016038 0.0784696 0.0835622 -0.0371140 -0.2556759 34 Cl -0.6556105 0.1039832 0.6155703 0.0595823 -0.4325768 -0.1251098 0.8592084 -0.3104949 -1.3451214 35 Cl -0.7480067 0.0549469 0.0330490 -0.2433286 -2.0044470 -1.2244712 -0.1970265 -1.1911239 -1.5837587 36 Cl -0.4175092 0.0778855 -0.1994369 0.0334846 -0.6706780 0.5956544 -0.1607078 0.8993437 -1.3451214 37 Cl -0.4175092 -0.0778855 -0.1994369 -0.0334846 -0.6706780 -0.5956544 -0.1607078 -0.8993437 -1.3451214 38 Cl -0.5591611 0.1152674 -0.4161334 0.1596682 -0.5290261 0.4705446 -0.6985007 0.5888489 -1.3451214 39 Cl -0.5591611 0.1152674 -0.4161334 0.1596682 -0.5290261 0.4705446 -0.6985007 0.5888489 -1.3451214 40 Cl -0.7480067 0.0549469 0.0330490 -0.2433286 -2.0044470 -1.2244712 -0.1970265 -1.1911239 -1.5837587 41 Cl -1.7719087 -0.3478214 1.0438987 -0.6460969 -0.9805451 0.6408568 1.1300568 0.4249320 -1.5837587 42 Cl -0.2557269 -0.2552770 0.1424441 -0.1957793 -1.5016038 0.0784696 0.0835622 -0.0371140 -0.2556759 43 Cl -0.6556105 -0.1039832 0.6155703 -0.0595823 -0.4325768 0.1251098 0.8592084 0.3104949 -1.3451214 44 Cl -0.5591611 -0.1152674 -0.4161334 -0.1596682 -0.5290261 -0.4705446 -0.6985007 -0.5888489 -1.3451214 45 Cl -0.9948215 -0.6224958 -0.0032653 -0.6819934 -0.7625092 0.1625950 -0.0739227 0.0538100 -0.2556759 46 Cl -0.9948215 0.6224958 -0.0032653 0.6819934 -0.7625092 -0.1625950 -0.0739227 -0.0538100 -0.2556759 47 Cl -1.3854477 0.4564653 -0.1391787 0.3969677 -0.3718830 -0.0841253 -0.0096394 -0.0909239 -0.2556759 48 Cl -0.7480067 -0.0549469 0.0330490 0.2433286 -2.0044470 1.2244712 -0.1970265 1.1911239 -1.5837587 49 Cl -0.4175092 0.0778855 -0.1994369 0.0334846 -0.6706780 0.5956544 -0.1607078 0.8993437 -1.3451214 50 Cl -1.3854477 0.4564653 -0.1391787 0.3969677 -0.3718830 -0.0841253 -0.0096394 -0.0909239 -0.2556759 51 Cl -1.6087653 0.7402878 -1.0769476 0.4420123 -1.1436885 0.5836143 -0.9330303 0.7661919 -1.5837587 52 Cl -0.6556105 0.1039832 0.6155703 0.0595823 -0.4325768 -0.1251098 0.8592084 -0.3104949 -1.3451214 ---------------------------------------------------------------------------- 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: 156/156 Permutation basis: 12090/12090 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1068 Number of blocks in projector: 498 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: 486 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 134 Use standard eigh solver. Tree of FC basis block matrices: - (1068, 1028), data: False |-- (134, 128), data: True |-- (448, 432), data: True |-- (486, 468), data: True ----- Solver_atoms: 1 -- 52 / 52 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 560 - Time: 0.570 Solver_block: 200 / 560 - Time: 0.576 Solver_block: 300 / 560 - Time: 0.576 Solver_block: 400 / 560 - Time: 0.576 Solver_block: 500 / 560 - Time: 0.576 Solver_block: 560 / 560 - Time: 0.386 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.280 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 156/156 Permutation basis: 12090/12090 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1068 Number of blocks in projector: 498 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: 486 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 134 Use standard eigh solver. Tree of FC basis block matrices: - (1068, 1028), data: False |-- (134, 128), data: True |-- (448, 432), data: True |-- (486, 468), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 19:08:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:08:04]------------------------- 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: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-31c (163) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.200118129443780 0.000000000000000 0.000000000000000 b -4.600059064721890 7.967536017916084 0.000000000000000 c 0.000000000000000 0.000000000000000 17.134947730000000 Atomic positions (fractional): 1 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 2 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 3 Lu 0.33333333333333 0.66666666666667 0.75000000000000 174.967 4 Lu 0.66666666666667 0.33333333333333 0.25000000000000 174.967 5 Nb 0.15688245464202 0.19967195629415 0.93099371802881 92.906 6 Nb 0.84311754535798 0.80032804370584 0.06900628197119 92.906 7 Nb 0.04278950165213 0.19967195629415 0.56900628197119 92.906 8 Nb 0.19967195629415 0.04278950165213 0.06900628197119 92.906 9 Nb 0.80032804370584 0.95721049834787 0.93099371802881 92.906 10 Nb 0.80032804370584 0.84311754535798 0.56900628197119 92.906 11 Nb 0.95721049834787 0.80032804370584 0.43099371802881 92.906 12 Nb 0.04278950165213 0.84311754535798 0.93099371802881 92.906 13 Nb 0.84311754535798 0.04278950165213 0.43099371802881 92.906 14 Nb 0.15688245464202 0.95721049834787 0.56900628197119 92.906 15 Nb 0.19967195629415 0.15688245464202 0.43099371802881 92.906 16 Nb 0.95721049834787 0.15688245464202 0.06900628197119 92.906 17 Cl 0.45199219620470 0.09182814983512 0.16297477421537 35.453 18 Cl 0.13789619149487 0.42078258548365 0.00106273100216 35.453 19 Cl 0.45199219620470 0.36016404636959 0.33702522578463 35.453 20 Cl 0.57921741451635 0.86210380850513 0.49893726899785 35.453 21 Cl 0.81214366871052 0.76240539159671 0.83816632056380 35.453 22 Cl 0.42078258548365 0.13789619149487 0.50106273100216 35.453 23 Cl 0.23759460840329 0.04973827711382 0.83816632056380 35.453 24 Cl 0.86210380850513 0.28288639398877 0.50106273100216 35.453 25 Cl 0.36016404636959 0.90817185016488 0.66297477421537 35.453 26 Cl 0.42078258548365 0.28288639398877 0.99893726899784 35.453 27 Cl 0.23759460840329 0.18785633128948 0.66183367943620 35.453 28 Cl 0.09182814983512 0.63983595363041 0.83702522578463 35.453 29 Cl 0.90817185016488 0.36016404636959 0.16297477421537 35.453 30 Cl 0.63983595363041 0.54800780379530 0.16297477421537 35.453 31 Cl 0.86210380850513 0.57921741451635 0.99893726899784 35.453 32 Cl 0.54800780379530 0.90817185016488 0.83702522578463 35.453 33 Cl 0.71711360601123 0.57921741451635 0.50106273100216 35.453 34 Cl 0.81214366871052 0.04973827711382 0.66183367943620 35.453 35 Cl 0.90817185016488 0.54800780379530 0.33702522578463 35.453 36 Cl 0.95026172288618 0.76240539159671 0.66183367943620 35.453 37 Cl 0.18785633128948 0.23759460840329 0.16183367943620 35.453 38 Cl 0.95026172288618 0.18785633128948 0.83816632056380 35.453 39 Cl 0.04973827711382 0.81214366871052 0.16183367943620 35.453 40 Cl 0.09182814983512 0.45199219620470 0.66297477421537 35.453 41 Cl 0.54800780379530 0.63983595363041 0.66297477421537 35.453 42 Cl 0.28288639398877 0.42078258548365 0.49893726899785 35.453 43 Cl 0.76240539159671 0.95026172288618 0.16183367943620 35.453 44 Cl 0.76240539159671 0.81214366871052 0.33816632056380 35.453 45 Cl 0.57921741451635 0.71711360601123 0.00106273100216 35.453 46 Cl 0.13789619149487 0.71711360601123 0.49893726899785 35.453 47 Cl 0.71711360601123 0.13789619149487 0.99893726899784 35.453 48 Cl 0.36016404636959 0.45199219620470 0.83702522578463 35.453 49 Cl 0.04973827711382 0.23759460840329 0.33816632056380 35.453 50 Cl 0.28288639398877 0.86210380850513 0.00106273100216 35.453 51 Cl 0.63983595363041 0.09182814983512 0.33702522578463 35.453 52 Cl 0.18785633128948 0.95026172288618 0.33816632056380 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.200118129443780 0.000000000000000 0.000000000000000 b -4.600059064721890 7.967536017916084 0.000000000000000 c 0.000000000000000 0.000000000000000 17.134947730000000 Atomic positions (fractional): 1 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 > 1 2 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 > 2 3 Lu 0.33333333333333 0.66666666666667 0.75000000000000 174.967 > 3 4 Lu 0.66666666666667 0.33333333333333 0.25000000000000 174.967 > 4 5 Nb 0.15688245464202 0.19967195629415 0.93099371802881 92.906 > 5 6 Nb 0.84311754535798 0.80032804370584 0.06900628197119 92.906 > 6 7 Nb 0.04278950165213 0.19967195629415 0.56900628197119 92.906 > 7 8 Nb 0.19967195629415 0.04278950165213 0.06900628197119 92.906 > 8 9 Nb 0.80032804370584 0.95721049834787 0.93099371802881 92.906 > 9 10 Nb 0.80032804370584 0.84311754535798 0.56900628197119 92.906 > 10 11 Nb 0.95721049834787 0.80032804370584 0.43099371802881 92.906 > 11 12 Nb 0.04278950165213 0.84311754535798 0.93099371802881 92.906 > 12 13 Nb 0.84311754535798 0.04278950165213 0.43099371802881 92.906 > 13 14 Nb 0.15688245464202 0.95721049834787 0.56900628197119 92.906 > 14 15 Nb 0.19967195629415 0.15688245464202 0.43099371802881 92.906 > 15 16 Nb 0.95721049834787 0.15688245464202 0.06900628197119 92.906 > 16 17 Cl 0.45199219620470 0.09182814983512 0.16297477421537 35.453 > 17 18 Cl 0.13789619149487 0.42078258548365 0.00106273100216 35.453 > 18 19 Cl 0.45199219620470 0.36016404636959 0.33702522578463 35.453 > 19 20 Cl 0.57921741451635 0.86210380850513 0.49893726899785 35.453 > 20 21 Cl 0.81214366871052 0.76240539159671 0.83816632056380 35.453 > 21 22 Cl 0.42078258548365 0.13789619149487 0.50106273100216 35.453 > 22 23 Cl 0.23759460840329 0.04973827711382 0.83816632056380 35.453 > 23 24 Cl 0.86210380850513 0.28288639398877 0.50106273100216 35.453 > 24 25 Cl 0.36016404636959 0.90817185016488 0.66297477421537 35.453 > 25 26 Cl 0.42078258548365 0.28288639398877 0.99893726899784 35.453 > 26 27 Cl 0.23759460840329 0.18785633128948 0.66183367943620 35.453 > 27 28 Cl 0.09182814983512 0.63983595363041 0.83702522578463 35.453 > 28 29 Cl 0.90817185016488 0.36016404636959 0.16297477421537 35.453 > 29 30 Cl 0.63983595363041 0.54800780379530 0.16297477421537 35.453 > 30 31 Cl 0.86210380850513 0.57921741451635 0.99893726899784 35.453 > 31 32 Cl 0.54800780379530 0.90817185016488 0.83702522578463 35.453 > 32 33 Cl 0.71711360601123 0.57921741451635 0.50106273100216 35.453 > 33 34 Cl 0.81214366871052 0.04973827711382 0.66183367943620 35.453 > 34 35 Cl 0.90817185016488 0.54800780379530 0.33702522578463 35.453 > 35 36 Cl 0.95026172288618 0.76240539159671 0.66183367943620 35.453 > 36 37 Cl 0.18785633128948 0.23759460840329 0.16183367943620 35.453 > 37 38 Cl 0.95026172288618 0.18785633128948 0.83816632056380 35.453 > 38 39 Cl 0.04973827711382 0.81214366871052 0.16183367943620 35.453 > 39 40 Cl 0.09182814983512 0.45199219620470 0.66297477421537 35.453 > 40 41 Cl 0.54800780379530 0.63983595363041 0.66297477421537 35.453 > 41 42 Cl 0.28288639398877 0.42078258548365 0.49893726899785 35.453 > 42 43 Cl 0.76240539159671 0.95026172288618 0.16183367943620 35.453 > 43 44 Cl 0.76240539159671 0.81214366871052 0.33816632056380 35.453 > 44 45 Cl 0.57921741451635 0.71711360601123 0.00106273100216 35.453 > 45 46 Cl 0.13789619149487 0.71711360601123 0.49893726899785 35.453 > 46 47 Cl 0.71711360601123 0.13789619149487 0.99893726899784 35.453 > 47 48 Cl 0.36016404636959 0.45199219620470 0.83702522578463 35.453 > 48 49 Cl 0.04973827711382 0.23759460840329 0.33816632056380 35.453 > 49 50 Cl 0.28288639398877 0.86210380850513 0.00106273100216 35.453 > 50 51 Cl 0.63983595363041 0.09182814983512 0.33702522578463 35.453 > 51 52 Cl 0.18785633128948 0.95026172288618 0.33816632056380 35.453 > 52 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6363366 -0.0000000 0.0000000 -0.0000000 4.6363366 0.0000000 0.0000000 0.0000000 5.8119185 -------------------------- Born effective charges -------------------------- 1 Cs 1.7301129 -0.0000000 0.0000000 0.0000000 1.7301129 -0.0000000 0.0000000 0.0000000 1.5882442 2 Cs 1.7301129 -0.0000000 0.0000000 0.0000000 1.7301129 -0.0000000 0.0000000 0.0000000 1.5882442 3 Lu 4.3644364 -0.0000000 0.0000000 0.0000000 4.3644364 -0.0000000 0.0000000 0.0000000 5.3855646 4 Lu 4.3644364 -0.0000000 0.0000000 0.0000000 4.3644364 -0.0000000 0.0000000 0.0000000 5.3855646 5 Nb 1.3332079 0.2121476 -0.1428974 0.2780579 2.2332473 -0.5501474 -0.1100879 -0.8383047 2.0222545 6 Nb 1.3332079 0.2121476 -0.1428974 0.2780579 2.2332473 -0.5501474 -0.1100879 -0.8383047 2.0222545 7 Nb 1.3332079 -0.2121476 -0.1428974 -0.2780579 2.2332473 0.5501474 -0.1100879 0.8383047 2.0222545 8 Nb 2.2205027 0.2342220 0.5478903 0.3001322 1.3459526 0.1513210 0.7810371 0.3238135 2.0222545 9 Nb 2.2205027 0.2342220 0.5478903 0.3001322 1.3459526 0.1513210 0.7810371 0.3238135 2.0222545 10 Nb 1.7959723 0.5452350 -0.4049929 0.4793247 1.7704830 -0.3988265 -0.6709492 -0.5144913 2.0222545 11 Nb 1.3332079 -0.2121476 -0.1428974 -0.2780579 2.2332473 0.5501474 -0.1100879 0.8383047 2.0222545 12 Nb 1.7959723 -0.5452350 -0.4049929 -0.4793247 1.7704830 0.3988265 -0.6709492 0.5144913 2.0222545 13 Nb 2.2205027 -0.2342220 0.5478903 -0.3001322 1.3459526 -0.1513210 0.7810371 -0.3238135 2.0222545 14 Nb 2.2205027 -0.2342220 0.5478903 -0.3001322 1.3459526 -0.1513210 0.7810371 -0.3238135 2.0222545 15 Nb 1.7959723 0.5452350 -0.4049929 0.4793247 1.7704830 -0.3988265 -0.6709492 -0.5144913 2.0222545 16 Nb 1.7959723 -0.5452350 -0.4049929 -0.4793247 1.7704830 0.3988265 -0.6709492 0.5144913 2.0222545 17 Cl -1.6087653 -0.7402878 -1.0769476 -0.4420123 -1.1436885 -0.5836143 -0.9330303 -0.7661919 -1.5837587 18 Cl -0.2557269 0.2552770 0.1424441 0.1957793 -1.5016038 -0.0784696 0.0835622 0.0371140 -0.2556759 19 Cl -1.7719087 -0.3478214 1.0438987 -0.6460969 -0.9805451 0.6408568 1.1300568 0.4249320 -1.5837587 20 Cl -1.3854477 -0.4564653 -0.1391787 -0.3969677 -0.3718830 0.0841253 -0.0096394 0.0909239 -0.2556759 21 Cl -0.4175092 -0.0778855 -0.1994369 -0.0334846 -0.6706780 -0.5956544 -0.1607078 -0.8993437 -1.3451214 22 Cl -1.3854477 -0.4564653 -0.1391787 -0.3969677 -0.3718830 0.0841253 -0.0096394 0.0909239 -0.2556759 23 Cl -0.6556105 -0.1039832 0.6155703 -0.0595823 -0.4325768 0.1251098 0.8592084 0.3104949 -1.3451214 24 Cl -0.9948215 0.6224958 -0.0032653 0.6819934 -0.7625092 -0.1625950 -0.0739227 -0.0538100 -0.2556759 25 Cl -1.6087653 0.7402878 -1.0769476 0.4420123 -1.1436885 0.5836143 -0.9330303 0.7661919 -1.5837587 26 Cl -0.9948215 -0.6224958 -0.0032653 -0.6819934 -0.7625092 0.1625950 -0.0739227 0.0538100 -0.2556759 27 Cl -0.5591611 -0.1152674 -0.4161334 -0.1596682 -0.5290261 -0.4705446 -0.6985007 -0.5888489 -1.3451214 28 Cl -1.7719087 0.3478214 1.0438987 0.6460969 -0.9805451 -0.6408568 1.1300568 -0.4249320 -1.5837587 29 Cl -1.7719087 0.3478214 1.0438987 0.6460969 -0.9805451 -0.6408568 1.1300568 -0.4249320 -1.5837587 30 Cl -0.7480067 -0.0549469 0.0330490 0.2433286 -2.0044470 1.2244712 -0.1970265 1.1911239 -1.5837587 31 Cl -0.2557269 0.2552770 0.1424441 0.1957793 -1.5016038 -0.0784696 0.0835622 0.0371140 -0.2556759 32 Cl -1.6087653 -0.7402878 -1.0769476 -0.4420123 -1.1436885 -0.5836143 -0.9330303 -0.7661919 -1.5837587 33 Cl -0.2557269 -0.2552770 0.1424441 -0.1957793 -1.5016038 0.0784696 0.0835622 -0.0371140 -0.2556759 34 Cl -0.6556105 0.1039832 0.6155703 0.0595823 -0.4325768 -0.1251098 0.8592084 -0.3104949 -1.3451214 35 Cl -0.7480067 0.0549469 0.0330490 -0.2433286 -2.0044470 -1.2244712 -0.1970265 -1.1911239 -1.5837587 36 Cl -0.4175092 0.0778855 -0.1994369 0.0334846 -0.6706780 0.5956544 -0.1607078 0.8993437 -1.3451214 37 Cl -0.4175092 -0.0778855 -0.1994369 -0.0334846 -0.6706780 -0.5956544 -0.1607078 -0.8993437 -1.3451214 38 Cl -0.5591611 0.1152674 -0.4161334 0.1596682 -0.5290261 0.4705446 -0.6985007 0.5888489 -1.3451214 39 Cl -0.5591611 0.1152674 -0.4161334 0.1596682 -0.5290261 0.4705446 -0.6985007 0.5888489 -1.3451214 40 Cl -0.7480067 0.0549469 0.0330490 -0.2433286 -2.0044470 -1.2244712 -0.1970265 -1.1911239 -1.5837587 41 Cl -1.7719087 -0.3478214 1.0438987 -0.6460969 -0.9805451 0.6408568 1.1300568 0.4249320 -1.5837587 42 Cl -0.2557269 -0.2552770 0.1424441 -0.1957793 -1.5016038 0.0784696 0.0835622 -0.0371140 -0.2556759 43 Cl -0.6556105 -0.1039832 0.6155703 -0.0595823 -0.4325768 0.1251098 0.8592084 0.3104949 -1.3451214 44 Cl -0.5591611 -0.1152674 -0.4161334 -0.1596682 -0.5290261 -0.4705446 -0.6985007 -0.5888489 -1.3451214 45 Cl -0.9948215 -0.6224958 -0.0032653 -0.6819934 -0.7625092 0.1625950 -0.0739227 0.0538100 -0.2556759 46 Cl -0.9948215 0.6224958 -0.0032653 0.6819934 -0.7625092 -0.1625950 -0.0739227 -0.0538100 -0.2556759 47 Cl -1.3854477 0.4564653 -0.1391787 0.3969677 -0.3718830 -0.0841253 -0.0096394 -0.0909239 -0.2556759 48 Cl -0.7480067 -0.0549469 0.0330490 0.2433286 -2.0044470 1.2244712 -0.1970265 1.1911239 -1.5837587 49 Cl -0.4175092 0.0778855 -0.1994369 0.0334846 -0.6706780 0.5956544 -0.1607078 0.8993437 -1.3451214 50 Cl -1.3854477 0.4564653 -0.1391787 0.3969677 -0.3718830 -0.0841253 -0.0096394 -0.0909239 -0.2556759 51 Cl -1.6087653 0.7402878 -1.0769476 0.4420123 -1.1436885 0.5836143 -0.9330303 0.7661919 -1.5837587 52 Cl -0.6556105 0.1039832 0.6155703 0.0595823 -0.4325768 -0.1251098 0.8592084 -0.3104949 -1.3451214 ---------------------------------------------------------------------------- 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[ 3, 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[ 5, 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[ 17, 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[ 18, 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[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:08:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:08:14]------------------------- 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: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-31c (163) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.200118129443780 0.000000000000000 0.000000000000000 b -4.600059064721890 7.967536017916084 0.000000000000000 c 0.000000000000000 0.000000000000000 17.134947730000000 Atomic positions (fractional): 1 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 2 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 3 Lu 0.33333333333333 0.66666666666667 0.75000000000000 174.967 4 Lu 0.66666666666667 0.33333333333333 0.25000000000000 174.967 5 Nb 0.15688245464202 0.19967195629415 0.93099371802881 92.906 6 Nb 0.84311754535798 0.80032804370584 0.06900628197119 92.906 7 Nb 0.04278950165213 0.19967195629415 0.56900628197119 92.906 8 Nb 0.19967195629415 0.04278950165213 0.06900628197119 92.906 9 Nb 0.80032804370584 0.95721049834787 0.93099371802881 92.906 10 Nb 0.80032804370584 0.84311754535798 0.56900628197119 92.906 11 Nb 0.95721049834787 0.80032804370584 0.43099371802881 92.906 12 Nb 0.04278950165213 0.84311754535798 0.93099371802881 92.906 13 Nb 0.84311754535798 0.04278950165213 0.43099371802881 92.906 14 Nb 0.15688245464202 0.95721049834787 0.56900628197119 92.906 15 Nb 0.19967195629415 0.15688245464202 0.43099371802881 92.906 16 Nb 0.95721049834787 0.15688245464202 0.06900628197119 92.906 17 Cl 0.45199219620470 0.09182814983512 0.16297477421537 35.453 18 Cl 0.13789619149487 0.42078258548365 0.00106273100216 35.453 19 Cl 0.45199219620470 0.36016404636959 0.33702522578463 35.453 20 Cl 0.57921741451635 0.86210380850513 0.49893726899785 35.453 21 Cl 0.81214366871052 0.76240539159671 0.83816632056380 35.453 22 Cl 0.42078258548365 0.13789619149487 0.50106273100216 35.453 23 Cl 0.23759460840329 0.04973827711382 0.83816632056380 35.453 24 Cl 0.86210380850513 0.28288639398877 0.50106273100216 35.453 25 Cl 0.36016404636959 0.90817185016488 0.66297477421537 35.453 26 Cl 0.42078258548365 0.28288639398877 0.99893726899784 35.453 27 Cl 0.23759460840329 0.18785633128948 0.66183367943620 35.453 28 Cl 0.09182814983512 0.63983595363041 0.83702522578463 35.453 29 Cl 0.90817185016488 0.36016404636959 0.16297477421537 35.453 30 Cl 0.63983595363041 0.54800780379530 0.16297477421537 35.453 31 Cl 0.86210380850513 0.57921741451635 0.99893726899784 35.453 32 Cl 0.54800780379530 0.90817185016488 0.83702522578463 35.453 33 Cl 0.71711360601123 0.57921741451635 0.50106273100216 35.453 34 Cl 0.81214366871052 0.04973827711382 0.66183367943620 35.453 35 Cl 0.90817185016488 0.54800780379530 0.33702522578463 35.453 36 Cl 0.95026172288618 0.76240539159671 0.66183367943620 35.453 37 Cl 0.18785633128948 0.23759460840329 0.16183367943620 35.453 38 Cl 0.95026172288618 0.18785633128948 0.83816632056380 35.453 39 Cl 0.04973827711382 0.81214366871052 0.16183367943620 35.453 40 Cl 0.09182814983512 0.45199219620470 0.66297477421537 35.453 41 Cl 0.54800780379530 0.63983595363041 0.66297477421537 35.453 42 Cl 0.28288639398877 0.42078258548365 0.49893726899785 35.453 43 Cl 0.76240539159671 0.95026172288618 0.16183367943620 35.453 44 Cl 0.76240539159671 0.81214366871052 0.33816632056380 35.453 45 Cl 0.57921741451635 0.71711360601123 0.00106273100216 35.453 46 Cl 0.13789619149487 0.71711360601123 0.49893726899785 35.453 47 Cl 0.71711360601123 0.13789619149487 0.99893726899784 35.453 48 Cl 0.36016404636959 0.45199219620470 0.83702522578463 35.453 49 Cl 0.04973827711382 0.23759460840329 0.33816632056380 35.453 50 Cl 0.28288639398877 0.86210380850513 0.00106273100216 35.453 51 Cl 0.63983595363041 0.09182814983512 0.33702522578463 35.453 52 Cl 0.18785633128948 0.95026172288618 0.33816632056380 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.200118129443780 0.000000000000000 0.000000000000000 b -4.600059064721890 7.967536017916084 0.000000000000000 c 0.000000000000000 0.000000000000000 17.134947730000000 Atomic positions (fractional): 1 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 > 1 2 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 > 2 3 Lu 0.33333333333333 0.66666666666667 0.75000000000000 174.967 > 3 4 Lu 0.66666666666667 0.33333333333333 0.25000000000000 174.967 > 4 5 Nb 0.15688245464202 0.19967195629415 0.93099371802881 92.906 > 5 6 Nb 0.84311754535798 0.80032804370584 0.06900628197119 92.906 > 6 7 Nb 0.04278950165213 0.19967195629415 0.56900628197119 92.906 > 7 8 Nb 0.19967195629415 0.04278950165213 0.06900628197119 92.906 > 8 9 Nb 0.80032804370584 0.95721049834787 0.93099371802881 92.906 > 9 10 Nb 0.80032804370584 0.84311754535798 0.56900628197119 92.906 > 10 11 Nb 0.95721049834787 0.80032804370584 0.43099371802881 92.906 > 11 12 Nb 0.04278950165213 0.84311754535798 0.93099371802881 92.906 > 12 13 Nb 0.84311754535798 0.04278950165213 0.43099371802881 92.906 > 13 14 Nb 0.15688245464202 0.95721049834787 0.56900628197119 92.906 > 14 15 Nb 0.19967195629415 0.15688245464202 0.43099371802881 92.906 > 15 16 Nb 0.95721049834787 0.15688245464202 0.06900628197119 92.906 > 16 17 Cl 0.45199219620470 0.09182814983512 0.16297477421537 35.453 > 17 18 Cl 0.13789619149487 0.42078258548365 0.00106273100216 35.453 > 18 19 Cl 0.45199219620470 0.36016404636959 0.33702522578463 35.453 > 19 20 Cl 0.57921741451635 0.86210380850513 0.49893726899785 35.453 > 20 21 Cl 0.81214366871052 0.76240539159671 0.83816632056380 35.453 > 21 22 Cl 0.42078258548365 0.13789619149487 0.50106273100216 35.453 > 22 23 Cl 0.23759460840329 0.04973827711382 0.83816632056380 35.453 > 23 24 Cl 0.86210380850513 0.28288639398877 0.50106273100216 35.453 > 24 25 Cl 0.36016404636959 0.90817185016488 0.66297477421537 35.453 > 25 26 Cl 0.42078258548365 0.28288639398877 0.99893726899784 35.453 > 26 27 Cl 0.23759460840329 0.18785633128948 0.66183367943620 35.453 > 27 28 Cl 0.09182814983512 0.63983595363041 0.83702522578463 35.453 > 28 29 Cl 0.90817185016488 0.36016404636959 0.16297477421537 35.453 > 29 30 Cl 0.63983595363041 0.54800780379530 0.16297477421537 35.453 > 30 31 Cl 0.86210380850513 0.57921741451635 0.99893726899784 35.453 > 31 32 Cl 0.54800780379530 0.90817185016488 0.83702522578463 35.453 > 32 33 Cl 0.71711360601123 0.57921741451635 0.50106273100216 35.453 > 33 34 Cl 0.81214366871052 0.04973827711382 0.66183367943620 35.453 > 34 35 Cl 0.90817185016488 0.54800780379530 0.33702522578463 35.453 > 35 36 Cl 0.95026172288618 0.76240539159671 0.66183367943620 35.453 > 36 37 Cl 0.18785633128948 0.23759460840329 0.16183367943620 35.453 > 37 38 Cl 0.95026172288618 0.18785633128948 0.83816632056380 35.453 > 38 39 Cl 0.04973827711382 0.81214366871052 0.16183367943620 35.453 > 39 40 Cl 0.09182814983512 0.45199219620470 0.66297477421537 35.453 > 40 41 Cl 0.54800780379530 0.63983595363041 0.66297477421537 35.453 > 41 42 Cl 0.28288639398877 0.42078258548365 0.49893726899785 35.453 > 42 43 Cl 0.76240539159671 0.95026172288618 0.16183367943620 35.453 > 43 44 Cl 0.76240539159671 0.81214366871052 0.33816632056380 35.453 > 44 45 Cl 0.57921741451635 0.71711360601123 0.00106273100216 35.453 > 45 46 Cl 0.13789619149487 0.71711360601123 0.49893726899785 35.453 > 46 47 Cl 0.71711360601123 0.13789619149487 0.99893726899784 35.453 > 47 48 Cl 0.36016404636959 0.45199219620470 0.83702522578463 35.453 > 48 49 Cl 0.04973827711382 0.23759460840329 0.33816632056380 35.453 > 49 50 Cl 0.28288639398877 0.86210380850513 0.00106273100216 35.453 > 50 51 Cl 0.63983595363041 0.09182814983512 0.33702522578463 35.453 > 51 52 Cl 0.18785633128948 0.95026172288618 0.33816632056380 35.453 > 52 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.6363366 -0.0000000 0.0000000 -0.0000000 4.6363366 0.0000000 0.0000000 0.0000000 5.8119185 -------------------------- Born effective charges -------------------------- 1 Cs 1.7301129 -0.0000000 0.0000000 0.0000000 1.7301129 -0.0000000 0.0000000 0.0000000 1.5882442 2 Cs 1.7301129 -0.0000000 0.0000000 0.0000000 1.7301129 -0.0000000 0.0000000 0.0000000 1.5882442 3 Lu 4.3644364 -0.0000000 0.0000000 0.0000000 4.3644364 -0.0000000 0.0000000 0.0000000 5.3855646 4 Lu 4.3644364 -0.0000000 0.0000000 0.0000000 4.3644364 -0.0000000 0.0000000 0.0000000 5.3855646 5 Nb 1.3332079 0.2121476 -0.1428974 0.2780579 2.2332473 -0.5501474 -0.1100879 -0.8383047 2.0222545 6 Nb 1.3332079 0.2121476 -0.1428974 0.2780579 2.2332473 -0.5501474 -0.1100879 -0.8383047 2.0222545 7 Nb 1.3332079 -0.2121476 -0.1428974 -0.2780579 2.2332473 0.5501474 -0.1100879 0.8383047 2.0222545 8 Nb 2.2205027 0.2342220 0.5478903 0.3001322 1.3459526 0.1513210 0.7810371 0.3238135 2.0222545 9 Nb 2.2205027 0.2342220 0.5478903 0.3001322 1.3459526 0.1513210 0.7810371 0.3238135 2.0222545 10 Nb 1.7959723 0.5452350 -0.4049929 0.4793247 1.7704830 -0.3988265 -0.6709492 -0.5144913 2.0222545 11 Nb 1.3332079 -0.2121476 -0.1428974 -0.2780579 2.2332473 0.5501474 -0.1100879 0.8383047 2.0222545 12 Nb 1.7959723 -0.5452350 -0.4049929 -0.4793247 1.7704830 0.3988265 -0.6709492 0.5144913 2.0222545 13 Nb 2.2205027 -0.2342220 0.5478903 -0.3001322 1.3459526 -0.1513210 0.7810371 -0.3238135 2.0222545 14 Nb 2.2205027 -0.2342220 0.5478903 -0.3001322 1.3459526 -0.1513210 0.7810371 -0.3238135 2.0222545 15 Nb 1.7959723 0.5452350 -0.4049929 0.4793247 1.7704830 -0.3988265 -0.6709492 -0.5144913 2.0222545 16 Nb 1.7959723 -0.5452350 -0.4049929 -0.4793247 1.7704830 0.3988265 -0.6709492 0.5144913 2.0222545 17 Cl -1.6087653 -0.7402878 -1.0769476 -0.4420123 -1.1436885 -0.5836143 -0.9330303 -0.7661919 -1.5837587 18 Cl -0.2557269 0.2552770 0.1424441 0.1957793 -1.5016038 -0.0784696 0.0835622 0.0371140 -0.2556759 19 Cl -1.7719087 -0.3478214 1.0438987 -0.6460969 -0.9805451 0.6408568 1.1300568 0.4249320 -1.5837587 20 Cl -1.3854477 -0.4564653 -0.1391787 -0.3969677 -0.3718830 0.0841253 -0.0096394 0.0909239 -0.2556759 21 Cl -0.4175092 -0.0778855 -0.1994369 -0.0334846 -0.6706780 -0.5956544 -0.1607078 -0.8993437 -1.3451214 22 Cl -1.3854477 -0.4564653 -0.1391787 -0.3969677 -0.3718830 0.0841253 -0.0096394 0.0909239 -0.2556759 23 Cl -0.6556105 -0.1039832 0.6155703 -0.0595823 -0.4325768 0.1251098 0.8592084 0.3104949 -1.3451214 24 Cl -0.9948215 0.6224958 -0.0032653 0.6819934 -0.7625092 -0.1625950 -0.0739227 -0.0538100 -0.2556759 25 Cl -1.6087653 0.7402878 -1.0769476 0.4420123 -1.1436885 0.5836143 -0.9330303 0.7661919 -1.5837587 26 Cl -0.9948215 -0.6224958 -0.0032653 -0.6819934 -0.7625092 0.1625950 -0.0739227 0.0538100 -0.2556759 27 Cl -0.5591611 -0.1152674 -0.4161334 -0.1596682 -0.5290261 -0.4705446 -0.6985007 -0.5888489 -1.3451214 28 Cl -1.7719087 0.3478214 1.0438987 0.6460969 -0.9805451 -0.6408568 1.1300568 -0.4249320 -1.5837587 29 Cl -1.7719087 0.3478214 1.0438987 0.6460969 -0.9805451 -0.6408568 1.1300568 -0.4249320 -1.5837587 30 Cl -0.7480067 -0.0549469 0.0330490 0.2433286 -2.0044470 1.2244712 -0.1970265 1.1911239 -1.5837587 31 Cl -0.2557269 0.2552770 0.1424441 0.1957793 -1.5016038 -0.0784696 0.0835622 0.0371140 -0.2556759 32 Cl -1.6087653 -0.7402878 -1.0769476 -0.4420123 -1.1436885 -0.5836143 -0.9330303 -0.7661919 -1.5837587 33 Cl -0.2557269 -0.2552770 0.1424441 -0.1957793 -1.5016038 0.0784696 0.0835622 -0.0371140 -0.2556759 34 Cl -0.6556105 0.1039832 0.6155703 0.0595823 -0.4325768 -0.1251098 0.8592084 -0.3104949 -1.3451214 35 Cl -0.7480067 0.0549469 0.0330490 -0.2433286 -2.0044470 -1.2244712 -0.1970265 -1.1911239 -1.5837587 36 Cl -0.4175092 0.0778855 -0.1994369 0.0334846 -0.6706780 0.5956544 -0.1607078 0.8993437 -1.3451214 37 Cl -0.4175092 -0.0778855 -0.1994369 -0.0334846 -0.6706780 -0.5956544 -0.1607078 -0.8993437 -1.3451214 38 Cl -0.5591611 0.1152674 -0.4161334 0.1596682 -0.5290261 0.4705446 -0.6985007 0.5888489 -1.3451214 39 Cl -0.5591611 0.1152674 -0.4161334 0.1596682 -0.5290261 0.4705446 -0.6985007 0.5888489 -1.3451214 40 Cl -0.7480067 0.0549469 0.0330490 -0.2433286 -2.0044470 -1.2244712 -0.1970265 -1.1911239 -1.5837587 41 Cl -1.7719087 -0.3478214 1.0438987 -0.6460969 -0.9805451 0.6408568 1.1300568 0.4249320 -1.5837587 42 Cl -0.2557269 -0.2552770 0.1424441 -0.1957793 -1.5016038 0.0784696 0.0835622 -0.0371140 -0.2556759 43 Cl -0.6556105 -0.1039832 0.6155703 -0.0595823 -0.4325768 0.1251098 0.8592084 0.3104949 -1.3451214 44 Cl -0.5591611 -0.1152674 -0.4161334 -0.1596682 -0.5290261 -0.4705446 -0.6985007 -0.5888489 -1.3451214 45 Cl -0.9948215 -0.6224958 -0.0032653 -0.6819934 -0.7625092 0.1625950 -0.0739227 0.0538100 -0.2556759 46 Cl -0.9948215 0.6224958 -0.0032653 0.6819934 -0.7625092 -0.1625950 -0.0739227 -0.0538100 -0.2556759 47 Cl -1.3854477 0.4564653 -0.1391787 0.3969677 -0.3718830 -0.0841253 -0.0096394 -0.0909239 -0.2556759 48 Cl -0.7480067 -0.0549469 0.0330490 0.2433286 -2.0044470 1.2244712 -0.1970265 1.1911239 -1.5837587 49 Cl -0.4175092 0.0778855 -0.1994369 0.0334846 -0.6706780 0.5956544 -0.1607078 0.8993437 -1.3451214 50 Cl -1.3854477 0.4564653 -0.1391787 0.3969677 -0.3718830 -0.0841253 -0.0096394 -0.0909239 -0.2556759 51 Cl -1.6087653 0.7402878 -1.0769476 0.4420123 -1.1436885 0.5836143 -0.9330303 0.7661919 -1.5837587 52 Cl -0.6556105 0.1039832 0.6155703 0.0595823 -0.4325768 -0.1251098 0.8592084 -0.3104949 -1.3451214 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.38, Number of G-points: 313, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/17) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 17 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.146 ( 0.000 0.000 0.000) 0.000 0.391 ( 0.000 0.000 0.000) 0.000 0.892 ( 0.000 0.000 0.000) 0.000 0.892 ( 0.000 0.000 0.000) 0.000 0.971 ( 0.000 0.000 0.000) 0.000 0.971 ( 0.000 0.000 0.000) 0.000 1.051 ( 0.000 0.000 0.000) 0.000 1.051 ( 0.000 0.000 0.000) 0.000 1.141 ( 0.000 0.000 0.000) 0.000 1.141 ( 0.000 0.000 0.000) 0.000 1.613 ( 0.000 0.000 0.000) 0.000 1.613 ( 0.000 0.000 0.000) 0.000 1.726 ( 0.000 0.000 0.000) 0.000 1.810 ( 0.000 0.000 0.000) 0.000 2.142 ( 0.000 0.000 0.000) 0.000 2.324 ( 0.000 0.000 0.000) 0.000 2.324 ( 0.000 0.000 0.000) 0.000 2.407 ( 0.000 0.000 0.000) 0.000 2.407 ( 0.000 0.000 0.000) 0.000 2.422 ( 0.000 0.000 0.000) 0.000 2.428 ( 0.000 0.000 0.000) 0.000 2.892 ( 0.000 0.000 0.000) 0.000 2.892 ( 0.000 0.000 0.000) 0.000 2.930 ( 0.000 0.000 0.000) 0.000 2.930 ( 0.000 0.000 0.000) 0.000 3.016 ( 0.000 0.000 0.000) 0.000 3.016 ( 0.000 0.000 0.000) 0.000 3.090 ( 0.000 0.000 0.000) 0.000 3.090 ( 0.000 0.000 0.000) 0.000 3.206 ( 0.000 0.000 0.000) 0.000 3.206 ( 0.000 0.000 0.000) 0.000 3.284 ( 0.000 0.000 0.000) 0.000 3.284 ( 0.000 0.000 0.000) 0.000 3.399 ( 0.000 0.000 0.000) 0.000 3.480 ( 0.000 0.000 0.000) 0.000 3.642 ( 0.000 0.000 0.000) 0.000 3.665 ( 0.000 0.000 0.000) 0.000 3.702 ( 0.000 0.000 0.000) 0.000 3.774 ( 0.000 0.000 0.000) 0.000 3.873 ( 0.000 0.000 0.000) 0.000 3.873 ( 0.000 0.000 0.000) 0.000 3.892 ( 0.000 0.000 0.000) 0.000 3.934 ( 0.000 0.000 0.000) 0.000 3.984 ( 0.000 0.000 0.000) 0.000 4.019 ( 0.000 0.000 0.000) 0.000 4.057 ( 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 4.087 ( 0.000 0.000 0.000) 0.000 4.087 ( 0.000 0.000 0.000) 0.000 4.137 ( 0.000 0.000 0.000) 0.000 4.137 ( 0.000 0.000 0.000) 0.000 4.158 ( 0.000 0.000 0.000) 0.000 4.221 ( 0.000 0.000 0.000) 0.000 4.245 ( 0.000 0.000 0.000) 0.000 4.245 ( 0.000 0.000 0.000) 0.000 4.285 ( 0.000 0.000 0.000) 0.000 4.285 ( 0.000 0.000 0.000) 0.000 4.331 ( 0.000 0.000 0.000) 0.000 4.417 ( 0.000 0.000 0.000) 0.000 4.417 ( 0.000 0.000 0.000) 0.000 4.481 ( 0.000 0.000 0.000) 0.000 4.481 ( 0.000 0.000 0.000) 0.000 4.517 ( 0.000 0.000 0.000) 0.000 4.517 ( 0.000 0.000 0.000) 0.000 4.627 ( 0.000 0.000 0.000) 0.000 4.627 ( 0.000 0.000 0.000) 0.000 4.663 ( 0.000 0.000 0.000) 0.000 4.827 ( 0.000 0.000 0.000) 0.000 4.895 ( 0.000 0.000 0.000) 0.000 4.895 ( 0.000 0.000 0.000) 0.000 4.903 ( 0.000 0.000 0.000) 0.000 4.903 ( 0.000 0.000 0.000) 0.000 4.917 ( 0.000 0.000 0.000) 0.000 4.978 ( 0.000 0.000 0.000) 0.000 5.001 ( 0.000 0.000 0.000) 0.000 5.001 ( 0.000 0.000 0.000) 0.000 5.067 ( 0.000 0.000 0.000) 0.000 5.067 ( 0.000 0.000 0.000) 0.000 5.072 ( 0.000 0.000 0.000) 0.000 5.076 ( 0.000 0.000 0.000) 0.000 5.427 ( 0.000 0.000 0.000) 0.000 5.427 ( 0.000 0.000 0.000) 0.000 5.700 ( 0.000 0.000 0.000) 0.000 5.700 ( 0.000 0.000 0.000) 0.000 6.441 ( 0.000 0.000 0.000) 0.000 6.441 ( 0.000 0.000 0.000) 0.000 6.501 ( 0.000 0.000 0.000) 0.000 6.514 ( 0.000 0.000 0.000) 0.000 6.514 ( 0.000 0.000 0.000) 0.000 6.657 ( 0.000 0.000 0.000) 0.000 6.698 ( 0.000 0.000 0.000) 0.000 6.739 ( 0.000 0.000 0.000) 0.000 6.739 ( 0.000 0.000 0.000) 0.000 6.770 ( 0.000 0.000 0.000) 0.000 6.770 ( 0.000 0.000 0.000) 0.000 6.805 ( 0.000 0.000 0.000) 0.000 6.805 ( 0.000 0.000 0.000) 0.000 6.822 ( 0.000 0.000 0.000) 0.000 6.898 ( 0.000 0.000 0.000) 0.000 7.056 ( 0.000 0.000 0.000) 0.000 7.056 ( 0.000 0.000 0.000) 0.000 7.278 ( 0.000 0.000 0.000) 0.000 7.325 ( 0.000 0.000 0.000) 0.000 7.364 ( 0.000 0.000 0.000) 0.000 7.364 ( 0.000 0.000 0.000) 0.000 7.415 ( 0.000 0.000 0.000) 0.000 7.415 ( 0.000 0.000 0.000) 0.000 7.563 ( 0.000 0.000 0.000) 0.000 7.612 ( 0.000 0.000 0.000) 0.000 7.630 ( 0.000 0.000 0.000) 0.000 7.778 ( 0.000 0.000 0.000) 0.000 7.778 ( 0.000 0.000 0.000) 0.000 7.901 ( 0.000 0.000 0.000) 0.000 7.901 ( 0.000 0.000 0.000) 0.000 7.946 ( 0.000 0.000 0.000) 0.000 8.163 ( 0.000 0.000 0.000) 0.000 8.266 ( 0.000 0.000 0.000) 0.000 8.266 ( 0.000 0.000 0.000) 0.000 8.346 ( 0.000 0.000 0.000) 0.000 8.346 ( 0.000 0.000 0.000) 0.000 8.432 ( 0.000 0.000 0.000) 0.000 8.463 ( 0.000 0.000 0.000) 0.000 8.463 ( 0.000 0.000 0.000) 0.000 8.472 ( 0.000 0.000 0.000) 0.000 8.472 ( 0.000 0.000 0.000) 0.000 8.538 ( 0.000 0.000 0.000) 0.000 8.691 ( 0.000 0.000 0.000) 0.000 8.796 ( 0.000 0.000 0.000) 0.000 9.398 ( 0.000 0.000 0.000) 0.000 9.398 ( 0.000 0.000 0.000) 0.000 9.556 ( 0.000 0.000 0.000) 0.000 9.556 ( 0.000 0.000 0.000) 0.000 10.072 ( 0.000 0.000 0.000) 0.000 10.072 ( 0.000 0.000 0.000) 0.000 10.164 ( 0.000 0.000 0.000) 0.000 10.195 ( 0.000 0.000 0.000) 0.000 10.195 ( 0.000 0.000 0.000) 0.000 10.309 ( 0.000 0.000 0.000) 0.000 10.309 ( 0.000 0.000 0.000) 0.000 10.326 ( 0.000 0.000 0.000) 0.000 10.329 ( 0.000 0.000 0.000) 0.000 10.468 ( 0.000 0.000 0.000) 0.000 10.468 ( 0.000 0.000 0.000) 0.000 10.535 ( 0.000 0.000 0.000) 0.000 10.626 ( 0.000 0.000 0.000) 0.000 10.708 ( 0.000 0.000 0.000) 0.000 11.077 ( 0.000 0.000 0.000) 0.000 11.077 ( 0.000 0.000 0.000) 0.000 11.234 ( 0.000 0.000 0.000) 0.000 11.234 ( 0.000 0.000 0.000) 0.000 11.241 ( 0.000 0.000 0.000) 0.000 11.326 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/17) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.141 ( 0.574 0.332 0.000) 0.663 0.284 ( 6.528 3.769 0.000) 7.538 0.418 ( 7.034 4.061 0.000) 8.122 0.441 ( 15.445 8.917 0.000) 17.834 0.617 ( 23.272 13.436 0.000) 26.873 0.896 ( 1.365 0.788 0.000) 1.576 0.903 ( 2.170 1.253 0.000) 2.505 1.009 ( 0.825 0.476 0.000) 0.953 1.067 ( 3.560 2.055 0.000) 4.111 1.130 ( 6.109 3.527 0.000) 7.054 1.144 ( -0.023 -0.013 0.000) 0.027 1.250 ( 8.147 4.703 0.000) 9.407 1.250 ( 7.333 4.234 0.000) 8.468 1.627 ( -1.328 -0.767 0.000) 1.533 1.654 ( 2.861 1.652 0.000) 3.303 1.737 ( -2.809 -1.622 0.000) 3.244 1.747 ( 1.580 0.912 0.000) 1.824 2.094 ( -3.846 -2.221 0.000) 4.442 2.225 ( -6.000 -3.464 0.000) 6.928 2.322 ( -0.370 -0.214 0.000) 0.427 2.339 ( -2.726 -1.574 0.000) 3.148 2.427 ( -0.219 -0.127 0.000) 0.253 2.456 ( 1.818 1.050 0.000) 2.100 2.498 ( 2.040 1.178 0.000) 2.356 2.895 ( -0.004 -0.002 0.000) 0.004 2.903 ( 0.666 0.385 0.000) 0.769 2.936 ( 0.411 0.237 0.000) 0.474 2.949 ( 1.574 0.909 0.000) 1.817 3.021 ( -0.134 -0.077 0.000) 0.154 3.031 ( 1.116 0.644 0.000) 1.289 3.075 ( -1.098 -0.634 0.000) 1.268 3.101 ( 1.249 0.721 0.000) 1.442 3.201 ( -0.345 -0.199 0.000) 0.399 3.216 ( 0.751 0.434 0.000) 0.868 3.274 ( -0.659 -0.381 0.000) 0.761 3.287 ( 0.041 0.024 0.000) 0.047 3.384 ( -1.334 -0.770 0.000) 1.540 3.476 ( -0.378 -0.218 0.000) 0.436 3.611 ( -3.323 -1.919 0.000) 3.837 3.619 ( -2.204 -1.272 0.000) 2.545 3.709 ( 0.352 0.203 0.000) 0.406 3.748 ( -1.906 -1.100 0.000) 2.200 3.853 ( -2.120 -1.224 0.000) 2.447 3.873 ( -1.070 -0.618 0.000) 1.235 3.880 ( -2.661 -1.536 0.000) 3.073 3.896 ( 0.416 0.240 0.000) 0.481 3.935 ( -3.831 -2.212 0.000) 4.424 3.980 ( -0.382 -0.221 0.000) 0.441 3.999 ( -2.604 -1.503 0.000) 3.007 4.043 ( -1.082 -0.625 0.000) 1.249 4.063 ( -0.849 -0.490 0.000) 0.980 4.103 ( 0.308 0.178 0.000) 0.356 4.111 ( 1.468 0.848 0.000) 1.695 4.150 ( -0.104 -0.060 0.000) 0.120 4.152 ( -2.210 -1.276 0.000) 2.552 4.180 ( 0.572 0.330 0.000) 0.661 4.191 ( 1.704 0.984 0.000) 1.967 4.231 ( -0.709 -0.409 0.000) 0.819 4.266 ( -0.478 -0.276 0.000) 0.552 4.283 ( -0.492 -0.284 0.000) 0.568 4.286 ( 0.376 0.217 0.000) 0.434 4.348 ( 1.396 0.806 0.000) 1.612 4.446 ( 0.170 0.098 0.000) 0.196 4.463 ( -1.501 -0.867 0.000) 1.733 4.484 ( 0.395 0.228 0.000) 0.456 4.504 ( 0.155 0.089 0.000) 0.179 4.522 ( 2.359 1.362 0.000) 2.724 4.531 ( 0.562 0.325 0.000) 0.649 4.547 ( -0.418 -0.242 0.000) 0.483 4.675 ( 0.753 0.435 0.000) 0.870 4.749 ( 3.441 1.987 0.000) 3.974 4.815 ( -0.969 -0.560 0.000) 1.119 4.874 ( -1.582 -0.913 0.000) 1.827 4.885 ( -1.815 -1.048 0.000) 2.096 4.886 ( -0.995 -0.574 0.000) 1.149 4.906 ( -0.127 -0.073 0.000) 0.147 4.909 ( -0.006 -0.003 0.000) 0.007 4.991 ( 0.853 0.492 0.000) 0.985 5.007 ( 0.300 0.173 0.000) 0.346 5.034 ( 1.097 0.634 0.000) 1.267 5.044 ( -1.457 -0.841 0.000) 1.682 5.057 ( 1.172 0.677 0.000) 1.353 5.076 ( -1.015 -0.586 0.000) 1.172 5.092 ( 0.785 0.453 0.000) 0.906 5.490 ( 4.311 2.489 0.000) 4.978 5.493 ( 4.585 2.647 0.000) 5.295 5.675 ( -1.925 -1.111 0.000) 2.223 5.682 ( -1.448 -0.836 0.000) 1.672 6.403 ( -2.382 -1.376 0.000) 2.751 6.487 ( 3.205 1.851 0.000) 3.701 6.497 ( -0.877 -0.506 0.000) 1.012 6.525 ( 1.430 0.825 0.000) 1.651 6.655 ( -0.121 -0.070 0.000) 0.140 6.691 ( -0.459 -0.265 0.000) 0.530 6.713 ( -0.700 -0.404 0.000) 0.808 6.719 ( -1.537 -0.887 0.000) 1.774 6.758 ( -1.027 -0.593 0.000) 1.186 6.784 ( -0.082 -0.047 0.000) 0.094 6.801 ( -0.956 -0.552 0.000) 1.104 6.807 ( 0.235 0.135 0.000) 0.271 6.832 ( 1.741 1.005 0.000) 2.010 6.885 ( -0.078 -0.045 0.000) 0.090 6.964 ( 1.110 0.641 0.000) 1.282 7.048 ( -0.492 -0.284 0.000) 0.569 7.147 ( -3.150 -1.819 0.000) 3.637 7.234 ( -3.436 -1.984 0.000) 3.968 7.371 ( 1.231 0.711 0.000) 1.422 7.372 ( 0.693 0.400 0.000) 0.801 7.387 ( 2.905 1.677 0.000) 3.355 7.425 ( 0.734 0.424 0.000) 0.848 7.429 ( 0.862 0.498 0.000) 0.995 7.530 ( -2.051 -1.184 0.000) 2.368 7.603 ( -0.615 -0.355 0.000) 0.710 7.618 ( -0.724 -0.418 0.000) 0.836 7.706 ( -3.339 -1.928 0.000) 3.856 7.779 ( 0.049 0.028 0.000) 0.056 7.860 ( -2.809 -1.622 0.000) 3.244 7.888 ( -0.489 -0.283 0.000) 0.565 8.065 ( 5.867 3.387 0.000) 6.774 8.193 ( 1.900 1.097 0.000) 2.194 8.260 ( -5.661 -3.268 0.000) 6.537 8.282 ( 1.227 0.708 0.000) 1.417 8.354 ( 0.706 0.408 0.000) 0.816 8.366 ( 1.486 0.858 0.000) 1.716 8.452 ( -0.859 -0.496 0.000) 0.991 8.460 ( -0.271 -0.156 0.000) 0.313 8.466 ( -0.453 -0.261 0.000) 0.523 8.469 ( -0.291 -0.168 0.000) 0.336 8.505 ( 1.913 1.104 0.000) 2.209 8.531 ( -0.488 -0.282 0.000) 0.563 8.723 ( 2.222 1.283 0.000) 2.565 8.773 ( -1.524 -0.880 0.000) 1.760 9.403 ( 0.364 0.210 0.000) 0.420 9.407 ( 0.695 0.401 0.000) 0.802 9.562 ( 0.561 0.324 0.000) 0.648 9.571 ( 1.127 0.651 0.000) 1.301 10.078 ( 0.097 0.056 0.000) 0.112 10.079 ( 0.386 0.223 0.000) 0.446 10.165 ( -0.047 -0.027 0.000) 0.054 10.207 ( 0.764 0.441 0.000) 0.883 10.256 ( 1.370 0.791 0.000) 1.582 10.302 ( -1.748 -1.009 0.000) 2.018 10.312 ( -0.993 -0.573 0.000) 1.147 10.337 ( 1.588 0.917 0.000) 1.834 10.360 ( 3.568 2.060 0.000) 4.120 10.476 ( 0.640 0.370 0.000) 0.739 10.521 ( -0.491 -0.283 0.000) 0.567 10.596 ( -2.041 -1.179 0.000) 2.357 10.680 ( -1.947 -1.124 0.000) 2.248 10.741 ( 1.246 0.719 0.000) 1.438 11.074 ( -0.424 -0.245 0.000) 0.490 11.076 ( -0.298 -0.172 0.000) 0.344 11.201 ( -2.998 -1.731 0.000) 3.462 11.231 ( -0.261 -0.151 0.000) 0.302 11.247 ( 0.870 0.502 0.000) 1.004 11.310 ( -1.184 -0.683 0.000) 1.367 ======================= Grid point 2 (3/17) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.173 ( 1.968 1.136 0.000) 2.273 0.302 ( -1.598 -0.922 0.000) 1.845 0.638 ( 8.605 4.968 0.000) 9.936 0.804 ( 12.002 6.930 0.000) 13.859 0.900 ( 2.280 1.316 0.000) 2.633 0.940 ( 1.898 1.096 0.000) 2.191 1.025 ( 1.087 0.627 0.000) 1.255 1.049 ( 1.929 1.114 0.000) 2.228 1.199 ( 5.574 3.218 0.000) 6.436 1.259 ( 15.612 9.014 0.000) 18.028 1.262 ( 3.137 1.811 0.000) 3.623 1.416 ( 4.170 2.407 0.000) 4.815 1.447 ( 6.938 4.006 0.000) 8.011 1.504 ( -4.637 -2.677 0.000) 5.354 1.721 ( 2.017 1.164 0.000) 2.329 1.774 ( -0.560 -0.323 0.000) 0.647 1.775 ( 3.220 1.859 0.000) 3.718 1.960 ( -7.078 -4.087 0.000) 8.173 2.136 ( 0.726 0.419 0.000) 0.839 2.281 ( -3.184 -1.838 0.000) 3.677 2.285 ( -1.438 -0.830 0.000) 1.661 2.387 ( -3.477 -2.008 0.000) 4.015 2.498 ( 1.764 1.018 0.000) 2.037 2.517 ( -0.266 -0.153 0.000) 0.307 2.892 ( -0.082 -0.048 0.000) 0.095 2.913 ( 0.097 0.056 0.000) 0.112 2.945 ( 0.383 0.221 0.000) 0.443 3.001 ( 2.187 1.263 0.000) 2.526 3.004 ( -1.231 -0.711 0.000) 1.422 3.050 ( -0.146 -0.084 0.000) 0.168 3.065 ( 1.467 0.847 0.000) 1.695 3.154 ( 2.318 1.338 0.000) 2.676 3.199 ( 0.437 0.253 0.000) 0.505 3.239 ( 1.353 0.781 0.000) 1.562 3.254 ( -1.255 -0.725 0.000) 1.449 3.297 ( 0.746 0.431 0.000) 0.861 3.332 ( -2.597 -1.500 0.000) 2.999 3.461 ( -0.844 -0.487 0.000) 0.975 3.525 ( -3.209 -1.853 0.000) 3.706 3.561 ( -2.363 -1.364 0.000) 2.729 3.693 ( -1.912 -1.104 0.000) 2.208 3.701 ( -1.764 -1.019 0.000) 2.037 3.792 ( -1.896 -1.095 0.000) 2.189 3.811 ( -3.217 -1.857 0.000) 3.715 3.849 ( 0.551 0.318 0.000) 0.636 3.884 ( -0.729 -0.421 0.000) 0.841 3.897 ( 0.071 0.041 0.000) 0.082 3.962 ( -0.423 -0.244 0.000) 0.488 3.997 ( 0.783 0.452 0.000) 0.904 4.025 ( -0.192 -0.111 0.000) 0.222 4.037 ( -1.027 -0.593 0.000) 1.186 4.069 ( -2.597 -1.499 0.000) 2.999 4.106 ( -1.947 -1.124 0.000) 2.248 4.121 ( -1.216 -0.702 0.000) 1.405 4.152 ( 0.390 0.225 0.000) 0.450 4.179 ( 0.219 0.126 0.000) 0.253 4.195 ( -0.621 -0.358 0.000) 0.717 4.214 ( -0.810 -0.468 0.000) 0.935 4.240 ( -1.238 -0.715 0.000) 1.429 4.265 ( -0.670 -0.387 0.000) 0.773 4.310 ( 1.210 0.699 0.000) 1.398 4.392 ( 1.845 1.065 0.000) 2.131 4.420 ( -0.298 -0.172 0.000) 0.344 4.430 ( -1.312 -0.757 0.000) 1.514 4.463 ( -1.248 -0.720 0.000) 1.441 4.516 ( 0.429 0.247 0.000) 0.495 4.542 ( 0.619 0.357 0.000) 0.714 4.569 ( 0.764 0.441 0.000) 0.882 4.601 ( 2.354 1.359 0.000) 2.719 4.703 ( 0.933 0.539 0.000) 1.077 4.798 ( 0.237 0.137 0.000) 0.274 4.815 ( -1.563 -0.902 0.000) 1.805 4.826 ( 2.347 1.355 0.000) 2.710 4.858 ( -1.268 -0.732 0.000) 1.464 4.867 ( -0.008 -0.005 0.000) 0.009 4.898 ( -0.820 -0.473 0.000) 0.947 4.903 ( -0.326 -0.188 0.000) 0.376 4.993 ( -1.998 -1.153 0.000) 2.307 5.002 ( -0.005 -0.003 0.000) 0.005 5.023 ( 0.688 0.397 0.000) 0.795 5.043 ( -0.007 -0.004 0.000) 0.008 5.046 ( -0.398 -0.230 0.000) 0.459 5.125 ( 1.654 0.955 0.000) 1.910 5.159 ( 4.743 2.738 0.000) 5.477 5.571 ( 0.155 0.090 0.000) 0.179 5.604 ( 3.868 2.233 0.000) 4.466 5.638 ( -1.907 -1.101 0.000) 2.203 5.640 ( 0.949 0.548 0.000) 1.096 6.352 ( -1.527 -0.881 0.000) 1.763 6.481 ( -0.426 -0.246 0.000) 0.492 6.556 ( 1.841 1.063 0.000) 2.126 6.564 ( 1.723 0.995 0.000) 1.990 6.653 ( 0.002 0.001 0.000) 0.002 6.677 ( -1.686 -0.974 0.000) 1.947 6.680 ( -0.425 -0.245 0.000) 0.490 6.695 ( -0.588 -0.340 0.000) 0.679 6.716 ( -1.995 -1.152 0.000) 2.304 6.736 ( -3.010 -1.738 0.000) 3.475 6.784 ( -0.201 -0.116 0.000) 0.232 6.829 ( 1.240 0.716 0.000) 1.432 6.866 ( 1.217 0.703 0.000) 1.405 6.913 ( 1.212 0.700 0.000) 1.400 6.986 ( 0.319 0.184 0.000) 0.368 7.043 ( 0.317 0.183 0.000) 0.366 7.085 ( -1.481 -0.855 0.000) 1.710 7.135 ( -4.090 -2.361 0.000) 4.722 7.389 ( -0.047 -0.027 0.000) 0.054 7.394 ( 0.885 0.511 0.000) 1.022 7.405 ( -1.248 -0.721 0.000) 1.441 7.447 ( 1.000 0.577 0.000) 1.154 7.451 ( 0.787 0.454 0.000) 0.909 7.551 ( 3.967 2.290 0.000) 4.581 7.587 ( -0.624 -0.361 0.000) 0.721 7.601 ( -0.655 -0.378 0.000) 0.757 7.650 ( -1.404 -0.811 0.000) 1.621 7.775 ( -0.796 -0.459 0.000) 0.919 7.799 ( -1.420 -0.820 0.000) 1.640 7.879 ( -0.124 -0.071 0.000) 0.143 8.047 ( -5.922 -3.419 0.000) 6.838 8.234 ( 1.294 0.747 0.000) 1.494 8.269 ( 4.915 2.838 0.000) 5.676 8.315 ( 1.237 0.714 0.000) 1.428 8.376 ( 0.914 0.528 0.000) 1.056 8.406 ( 1.558 0.900 0.000) 1.799 8.428 ( -0.966 -0.557 0.000) 1.115 8.449 ( -0.531 -0.306 0.000) 0.613 8.455 ( -0.374 -0.216 0.000) 0.432 8.459 ( -0.486 -0.280 0.000) 0.561 8.518 ( -0.514 -0.297 0.000) 0.594 8.523 ( -0.053 -0.031 0.000) 0.061 8.710 ( -2.128 -1.229 0.000) 2.457 8.799 ( 2.345 1.354 0.000) 2.708 9.412 ( 0.279 0.161 0.000) 0.322 9.426 ( 0.696 0.402 0.000) 0.804 9.582 ( 0.955 0.551 0.000) 1.102 9.599 ( 1.008 0.582 0.000) 1.164 10.081 ( 0.080 0.046 0.000) 0.092 10.083 ( -0.026 -0.015 0.000) 0.030 10.159 ( -0.434 -0.250 0.000) 0.501 10.218 ( -0.025 -0.014 0.000) 0.029 10.253 ( -1.900 -1.097 0.000) 2.194 10.295 ( -0.182 -0.105 0.000) 0.210 10.295 ( 1.595 0.921 0.000) 1.841 10.380 ( 1.571 0.907 0.000) 1.814 10.404 ( -0.545 -0.315 0.000) 0.630 10.496 ( 1.158 0.669 0.000) 1.338 10.546 ( -1.832 -1.058 0.000) 2.115 10.573 ( 4.450 2.569 0.000) 5.139 10.636 ( -1.367 -0.789 0.000) 1.578 10.771 ( 1.123 0.648 0.000) 1.297 11.053 ( -1.733 -1.001 0.000) 2.001 11.056 ( -0.852 -0.492 0.000) 0.984 11.119 ( -3.043 -1.757 0.000) 3.514 11.229 ( 0.098 0.057 0.000) 0.113 11.254 ( -0.812 -0.469 0.000) 0.938 11.292 ( 0.257 0.149 0.000) 0.297 ======================= Grid point 3 (4/17) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.212 ( 0.000 0.000 0.000) 0.000 0.267 ( 0.000 0.000 0.000) 0.000 0.754 ( 0.000 0.000 0.000) 0.000 0.923 ( 0.000 0.000 0.000) 0.000 0.943 ( -0.000 -0.000 0.000) 0.000 0.963 ( 0.000 0.000 0.000) 0.000 1.053 ( 0.000 0.000 0.000) 0.000 1.078 ( 0.000 0.000 0.000) 0.000 1.274 ( 0.000 0.000 0.000) 0.000 1.279 ( 0.000 0.000 0.000) 0.000 1.390 ( 0.000 0.000 0.000) 0.000 1.484 ( -0.000 -0.000 0.000) 0.000 1.548 ( 0.000 0.000 0.000) 0.000 1.630 ( -0.000 -0.000 0.000) 0.000 1.700 ( 0.000 0.000 0.000) 0.000 1.723 ( 0.000 0.000 0.000) 0.000 1.755 ( 0.000 0.000 0.000) 0.000 1.886 ( 0.000 0.000 0.000) 0.000 2.218 ( 0.000 0.000 0.000) 0.000 2.250 ( -0.000 -0.000 0.000) 0.000 2.258 ( 0.000 0.000 0.000) 0.000 2.272 ( 0.000 0.000 0.000) 0.000 2.507 ( 0.000 0.000 0.000) 0.000 2.526 ( 0.000 0.000 0.000) 0.000 2.892 ( 0.000 0.000 0.000) 0.000 2.912 ( 0.000 0.000 0.000) 0.000 2.962 ( -0.000 -0.000 0.000) 0.000 2.972 ( 0.000 0.000 0.000) 0.000 3.020 ( 0.000 0.000 0.000) 0.000 3.059 ( 0.000 0.000 0.000) 0.000 3.106 ( -0.000 -0.000 0.000) 0.000 3.179 ( 0.000 0.000 0.000) 0.000 3.213 ( 0.000 0.000 0.000) 0.000 3.217 ( 0.000 0.000 0.000) 0.000 3.275 ( 0.000 0.000 0.000) 0.000 3.298 ( 0.000 0.000 0.000) 0.000 3.304 ( 0.000 0.000 0.000) 0.000 3.445 ( 0.000 0.000 0.000) 0.000 3.480 ( 0.000 0.000 0.000) 0.000 3.527 ( 0.000 0.000 0.000) 0.000 3.657 ( 0.000 0.000 0.000) 0.000 3.678 ( 0.000 0.000 0.000) 0.000 3.765 ( 0.000 0.000 0.000) 0.000 3.772 ( 0.000 0.000 0.000) 0.000 3.875 ( 0.000 0.000 0.000) 0.000 3.876 ( -0.000 -0.000 0.000) 0.000 3.903 ( 0.000 0.000 0.000) 0.000 3.953 ( 0.000 0.000 0.000) 0.000 4.010 ( 0.000 0.000 0.000) 0.000 4.020 ( 0.000 0.000 0.000) 0.000 4.025 ( 0.000 0.000 0.000) 0.000 4.029 ( 0.000 0.000 0.000) 0.000 4.070 ( 0.000 0.000 0.000) 0.000 4.097 ( -0.000 -0.000 0.000) 0.000 4.152 ( 0.000 0.000 0.000) 0.000 4.189 ( 0.000 0.000 0.000) 0.000 4.196 ( -0.000 -0.000 0.000) 0.000 4.204 ( 0.000 0.000 0.000) 0.000 4.216 ( 0.000 0.000 0.000) 0.000 4.255 ( 0.000 0.000 0.000) 0.000 4.328 ( 0.000 0.000 0.000) 0.000 4.410 ( 0.000 0.000 0.000) 0.000 4.422 ( 0.000 0.000 0.000) 0.000 4.423 ( 0.000 0.000 0.000) 0.000 4.441 ( 0.000 0.000 0.000) 0.000 4.520 ( 0.000 0.000 0.000) 0.000 4.550 ( 0.000 0.000 0.000) 0.000 4.572 ( 0.000 0.000 0.000) 0.000 4.632 ( 0.000 0.000 0.000) 0.000 4.711 ( 0.000 0.000 0.000) 0.000 4.786 ( 0.000 0.000 0.000) 0.000 4.823 ( 0.000 0.000 0.000) 0.000 4.828 ( -0.000 -0.000 0.000) 0.000 4.864 ( -0.000 -0.000 0.000) 0.000 4.882 ( 0.000 0.000 0.000) 0.000 4.895 ( 0.000 0.000 0.000) 0.000 4.896 ( 0.000 0.000 0.000) 0.000 4.940 ( 0.000 0.000 0.000) 0.000 5.015 ( 0.000 0.000 0.000) 0.000 5.020 ( 0.000 0.000 0.000) 0.000 5.036 ( 0.000 0.000 0.000) 0.000 5.056 ( 0.000 0.000 0.000) 0.000 5.152 ( 0.000 0.000 0.000) 0.000 5.227 ( 0.000 0.000 0.000) 0.000 5.548 ( 0.000 0.000 0.000) 0.000 5.609 ( 0.000 0.000 0.000) 0.000 5.654 ( 0.000 0.000 0.000) 0.000 5.674 ( 0.000 0.000 0.000) 0.000 6.334 ( 0.000 0.000 0.000) 0.000 6.476 ( 0.000 0.000 0.000) 0.000 6.573 ( 0.000 0.000 0.000) 0.000 6.595 ( 0.000 0.000 0.000) 0.000 6.649 ( 0.000 0.000 0.000) 0.000 6.654 ( 0.000 0.000 0.000) 0.000 6.675 ( 0.000 0.000 0.000) 0.000 6.688 ( 0.000 0.000 0.000) 0.000 6.689 ( -0.000 -0.000 0.000) 0.000 6.690 ( 0.000 0.000 0.000) 0.000 6.782 ( 0.000 0.000 0.000) 0.000 6.849 ( 0.000 0.000 0.000) 0.000 6.883 ( 0.000 0.000 0.000) 0.000 6.926 ( 0.000 0.000 0.000) 0.000 6.983 ( 0.000 0.000 0.000) 0.000 7.060 ( 0.000 0.000 0.000) 0.000 7.070 ( 0.000 0.000 0.000) 0.000 7.074 ( 0.000 0.000 0.000) 0.000 7.365 ( 0.000 0.000 0.000) 0.000 7.405 ( 0.000 0.000 0.000) 0.000 7.405 ( 0.000 0.000 0.000) 0.000 7.462 ( 0.000 0.000 0.000) 0.000 7.463 ( 0.000 0.000 0.000) 0.000 7.579 ( 0.000 0.000 0.000) 0.000 7.591 ( 0.000 0.000 0.000) 0.000 7.618 ( 0.000 0.000 0.000) 0.000 7.636 ( -0.000 -0.000 0.000) 0.000 7.756 ( 0.000 0.000 0.000) 0.000 7.789 ( 0.000 0.000 0.000) 0.000 7.889 ( 0.000 0.000 0.000) 0.000 7.942 ( 0.000 0.000 0.000) 0.000 8.250 ( 0.000 0.000 0.000) 0.000 8.331 ( 0.000 0.000 0.000) 0.000 8.344 ( 0.000 0.000 0.000) 0.000 8.392 ( 0.000 0.000 0.000) 0.000 8.411 ( 0.000 0.000 0.000) 0.000 8.429 ( 0.000 0.000 0.000) 0.000 8.441 ( -0.000 -0.000 0.000) 0.000 8.450 ( 0.000 0.000 0.000) 0.000 8.450 ( 0.000 0.000 0.000) 0.000 8.511 ( 0.000 0.000 0.000) 0.000 8.519 ( 0.000 0.000 0.000) 0.000 8.679 ( 0.000 0.000 0.000) 0.000 8.831 ( 0.000 0.000 0.000) 0.000 9.415 ( 0.000 0.000 0.000) 0.000 9.435 ( 0.000 0.000 0.000) 0.000 9.596 ( 0.000 0.000 0.000) 0.000 9.613 ( 0.000 0.000 0.000) 0.000 10.082 ( 0.000 0.000 0.000) 0.000 10.082 ( 0.000 0.000 0.000) 0.000 10.151 ( 0.000 0.000 0.000) 0.000 10.215 ( 0.000 0.000 0.000) 0.000 10.228 ( 0.000 0.000 0.000) 0.000 10.295 ( 0.000 0.000 0.000) 0.000 10.318 ( 0.000 0.000 0.000) 0.000 10.389 ( 0.000 0.000 0.000) 0.000 10.400 ( 0.000 0.000 0.000) 0.000 10.513 ( 0.000 0.000 0.000) 0.000 10.521 ( 0.000 0.000 0.000) 0.000 10.620 ( 0.000 0.000 0.000) 0.000 10.645 ( 0.000 0.000 0.000) 0.000 10.787 ( 0.000 0.000 0.000) 0.000 11.016 ( 0.000 0.000 0.000) 0.000 11.044 ( 0.000 0.000 0.000) 0.000 11.082 ( 0.000 0.000 0.000) 0.000 11.231 ( 0.000 0.000 0.000) 0.000 11.238 ( 0.000 0.000 0.000) 0.000 11.300 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 8 (5/17) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.158 ( 0.796 1.379 -0.148) 1.599 0.315 ( -0.610 -1.056 -0.475) 1.309 0.611 ( 6.948 12.034 -4.463) 14.595 0.718 ( 8.183 14.173 -0.127) 16.366 0.878 ( 2.992 5.183 2.030) 6.319 0.933 ( 0.727 1.260 -2.048) 2.512 1.011 ( 5.316 9.208 4.187) 11.427 1.043 ( 1.499 2.596 0.969) 3.150 1.134 ( 2.163 3.746 2.420) 4.956 1.164 ( 4.109 7.118 5.288) 9.773 1.252 ( 3.402 5.892 -8.250) 10.693 1.382 ( 4.430 7.672 -6.602) 11.049 1.391 ( 3.126 5.415 10.967) 12.624 1.521 ( -3.445 -5.968 -3.561) 7.757 1.708 ( 1.704 2.952 -1.589) 3.761 1.757 ( 1.749 3.029 0.440) 3.525 1.810 ( 2.366 4.097 -3.986) 6.186 1.994 ( -4.048 -7.011 -1.615) 8.255 2.152 ( -2.574 -4.458 4.365) 6.749 2.227 ( -1.103 -1.911 7.259) 7.587 2.372 ( -1.135 -1.966 -2.113) 3.102 2.392 ( -0.974 -1.686 -0.338) 1.976 2.468 ( 0.131 0.228 -5.061) 5.067 2.518 ( 0.013 0.023 1.043) 1.044 2.897 ( 0.062 0.107 1.327) 1.332 2.904 ( -0.120 -0.209 -1.835) 1.851 2.958 ( 0.725 1.255 -1.422) 2.030 2.966 ( 0.221 0.383 -2.244) 2.287 3.016 ( 0.214 0.370 2.615) 2.650 3.057 ( -0.085 -0.147 3.501) 3.505 3.069 ( 1.332 2.308 0.193) 2.672 3.134 ( 1.316 2.279 -2.258) 3.467 3.201 ( 0.186 0.322 -0.846) 0.925 3.219 ( -0.140 -0.243 0.846) 0.891 3.279 ( -0.221 -0.382 -0.091) 0.450 3.279 ( 0.390 0.675 0.430) 0.890 3.356 ( -1.158 -2.005 0.939) 2.498 3.459 ( -0.891 -1.544 -0.075) 1.784 3.555 ( -1.757 -3.044 0.037) 3.515 3.569 ( -1.724 -2.986 0.605) 3.501 3.706 ( -0.606 -1.050 0.264) 1.240 3.710 ( -1.302 -2.255 -0.224) 2.613 3.804 ( -1.133 -1.963 0.929) 2.449 3.851 ( -0.948 -1.641 -2.140) 2.859 3.855 ( -0.996 -1.724 -0.927) 2.196 3.880 ( -0.523 -0.905 2.532) 2.739 3.894 ( -0.901 -1.560 0.726) 1.942 3.936 ( -1.341 -2.323 -4.464) 5.208 3.991 ( 0.353 0.611 -1.085) 1.294 4.023 ( 0.183 0.316 1.622) 1.662 4.062 ( -0.807 -1.397 -0.067) 1.615 4.083 ( -0.754 -1.306 -1.643) 2.230 4.119 ( -0.187 -0.323 -0.696) 0.790 4.125 ( -0.285 -0.494 -0.055) 0.573 4.171 ( -0.343 -0.595 2.000) 2.115 4.172 ( 0.282 0.489 -0.263) 0.623 4.204 ( -0.057 -0.099 1.474) 1.479 4.219 ( -0.140 -0.242 -2.391) 2.407 4.235 ( -1.693 -2.932 1.614) 3.750 4.261 ( -0.447 -0.774 1.965) 2.158 4.302 ( 0.574 0.994 0.974) 1.505 4.375 ( 1.053 1.823 -0.706) 2.220 4.443 ( -0.578 -1.001 0.836) 1.427 4.450 ( -0.064 -0.112 -0.322) 0.347 4.491 ( -0.312 -0.541 -0.036) 0.626 4.518 ( 0.253 0.438 -1.208) 1.310 4.518 ( 0.363 0.629 -2.236) 2.351 4.551 ( 0.514 0.890 0.684) 1.235 4.590 ( 1.805 3.127 4.523) 5.787 4.674 ( -0.182 -0.315 -5.785) 5.796 4.802 ( -0.165 -0.286 0.067) 0.337 4.805 ( 1.569 2.718 1.842) 3.639 4.831 ( -1.191 -2.062 0.221) 2.392 4.871 ( -0.323 -0.559 2.679) 2.755 4.881 ( -0.140 -0.243 -1.822) 1.843 4.898 ( 0.011 0.020 1.098) 1.098 4.910 ( -0.133 -0.230 0.167) 0.314 4.993 ( -0.319 -0.552 -1.273) 1.424 5.002 ( -0.655 -1.135 3.720) 3.944 5.019 ( -0.218 -0.377 -0.041) 0.438 5.036 ( 0.014 0.024 -0.431) 0.432 5.052 ( -0.749 -1.297 -3.666) 3.960 5.113 ( 0.985 1.706 -1.262) 2.339 5.127 ( 2.748 4.759 0.837) 5.559 5.564 ( 1.947 3.373 -4.050) 5.619 5.581 ( 2.666 4.617 4.274) 6.833 5.638 ( -0.838 -1.451 -4.129) 4.456 5.649 ( -1.254 -2.171 4.051) 4.764 6.372 ( -0.963 -1.669 -0.632) 2.028 6.459 ( -1.195 -2.070 -3.280) 4.059 6.543 ( 0.862 1.493 0.849) 1.921 6.553 ( 1.998 3.461 -2.216) 4.569 6.653 ( -0.012 -0.021 -0.171) 0.173 6.684 ( -0.222 -0.384 -0.034) 0.444 6.684 ( -1.139 -1.973 1.594) 2.781 6.720 ( 0.043 0.075 -0.357) 0.368 6.751 ( -1.305 -2.261 1.299) 2.916 6.756 ( -0.891 -1.543 -0.089) 1.784 6.782 ( -0.337 -0.584 0.226) 0.711 6.817 ( 0.354 0.614 -1.042) 1.260 6.862 ( 0.832 1.440 3.173) 3.583 6.867 ( -0.006 -0.010 6.638) 6.638 6.994 ( 0.733 1.269 -3.783) 4.057 7.040 ( -0.161 -0.278 1.774) 1.802 7.098 ( -1.332 -2.307 -2.630) 3.743 7.162 ( -2.511 -4.348 0.095) 5.022 7.388 ( 0.586 1.016 0.007) 1.173 7.389 ( 0.572 0.991 0.181) 1.158 7.440 ( 0.501 0.869 -0.196) 1.022 7.445 ( 0.553 0.957 0.003) 1.105 7.459 ( 2.286 3.960 -1.755) 4.898 7.481 ( -1.237 -2.143 -0.846) 2.615 7.591 ( -0.406 -0.703 0.009) 0.812 7.606 ( -0.343 -0.594 0.934) 1.159 7.655 ( -1.096 -1.899 -0.898) 2.369 7.773 ( -1.331 -2.306 1.660) 3.138 7.820 ( -0.633 -1.096 2.147) 2.493 7.873 ( -0.613 -1.062 -1.464) 1.910 8.154 ( -2.502 -4.334 -1.442) 5.208 8.159 ( 2.432 4.212 -0.620) 4.903 8.232 ( 1.010 1.749 1.046) 2.274 8.318 ( 1.244 2.155 0.940) 2.660 8.373 ( 0.690 1.195 -0.849) 1.619 8.390 ( 0.732 1.268 1.119) 1.843 8.438 ( -0.397 -0.687 -0.490) 0.933 8.452 ( -0.306 -0.530 0.082) 0.618 8.458 ( -0.255 -0.441 0.160) 0.534 8.462 ( -0.246 -0.425 -0.170) 0.520 8.521 ( -0.368 -0.638 0.271) 0.785 8.525 ( 0.258 0.448 -0.327) 0.611 8.739 ( -0.963 -1.668 -0.368) 1.961 8.768 ( 1.254 2.171 0.030) 2.508 9.410 ( 0.260 0.451 -0.473) 0.703 9.422 ( 0.462 0.799 0.158) 0.937 9.579 ( 0.502 0.869 -0.200) 1.023 9.585 ( 0.510 0.883 0.412) 1.100 10.081 ( 0.079 0.136 -0.002) 0.157 10.084 ( 0.063 0.109 -0.121) 0.175 10.162 ( -0.210 -0.364 -0.224) 0.477 10.231 ( 0.774 1.341 0.144) 1.555 10.273 ( 0.278 0.482 -0.080) 0.562 10.274 ( -1.035 -1.793 0.068) 2.072 10.301 ( 0.055 0.094 -0.289) 0.309 10.370 ( 1.516 2.626 0.520) 3.076 10.403 ( 0.186 0.322 -0.032) 0.374 10.493 ( 0.879 1.523 -0.837) 1.948 10.537 ( 1.421 2.461 0.911) 2.985 10.558 ( -1.190 -2.061 -0.242) 2.393 10.647 ( -0.959 -1.661 -0.229) 1.932 10.746 ( -0.226 -0.391 -1.527) 1.593 11.052 ( -0.794 -1.375 0.390) 1.635 11.082 ( 0.084 0.146 1.946) 1.953 11.150 ( -1.672 -2.896 -0.136) 3.347 11.223 ( -0.125 -0.217 -0.350) 0.430 11.260 ( 0.378 0.655 -0.242) 0.794 11.285 ( -0.835 -1.446 0.127) 1.674 ======================= Grid point 9 (6/17) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.199 ( 1.661 1.481 -0.181) 2.233 0.276 ( -1.459 -1.643 -0.065) 2.199 0.811 ( 1.452 8.826 -2.483) 9.283 0.910 ( 2.678 2.118 2.026) 3.970 0.943 ( 0.047 1.013 -1.504) 1.814 0.969 ( 0.569 1.390 0.995) 1.801 1.073 ( 1.745 3.605 -3.383) 5.243 1.097 ( -0.820 6.270 3.449) 7.203 1.227 ( 0.421 -1.603 7.538) 7.718 1.262 ( 1.953 -3.078 -3.528) 5.073 1.432 ( 5.051 7.967 -1.865) 9.616 1.484 ( 4.649 5.129 -0.305) 6.930 1.495 ( 2.169 -0.040 1.838) 2.843 1.517 ( 3.361 3.104 -2.434) 5.183 1.743 ( -1.642 -1.999 -0.458) 2.627 1.789 ( -3.339 1.367 -1.437) 3.884 1.846 ( -5.055 3.316 0.596) 6.075 1.860 ( 1.388 -2.044 1.110) 2.709 2.129 ( 4.614 -1.400 -0.415) 4.840 2.235 ( 1.787 1.385 3.885) 4.495 2.278 ( -3.876 -3.178 -1.503) 5.233 2.330 ( -3.771 -2.603 0.103) 4.584 2.479 ( 2.049 -2.370 -8.449) 9.011 2.498 ( -0.385 -1.881 5.105) 5.454 2.900 ( 0.074 0.456 -0.474) 0.662 2.904 ( 0.107 -0.033 -0.185) 0.216 2.953 ( -0.019 -1.252 -2.520) 2.814 2.965 ( -0.305 -0.702 -0.305) 0.824 3.050 ( 0.140 2.960 2.909) 4.153 3.084 ( 0.972 3.076 1.497) 3.556 3.111 ( -0.204 2.823 -0.026) 2.830 3.169 ( 0.589 -0.095 0.273) 0.656 3.203 ( 0.114 -0.537 0.852) 1.013 3.224 ( 0.737 -1.041 0.558) 1.393 3.272 ( -0.122 1.229 -2.077) 2.416 3.296 ( -0.605 0.068 -0.480) 0.776 3.318 ( -0.260 0.171 1.561) 1.592 3.420 ( -0.005 -3.331 0.488) 3.366 3.494 ( -1.811 -1.078 0.406) 2.147 3.517 ( -0.469 -2.420 0.174) 2.471 3.666 ( -1.325 -1.175 0.943) 2.006 3.671 ( -0.454 -1.437 -0.122) 1.512 3.780 ( -0.847 0.163 -1.193) 1.473 3.801 ( -2.322 0.418 -2.445) 3.398 3.847 ( 1.255 -1.544 -1.501) 2.493 3.861 ( -0.028 -0.642 2.198) 2.290 3.886 ( 1.308 -1.334 2.468) 3.096 3.918 ( 0.886 -1.889 -2.803) 3.495 3.997 ( -0.070 -0.628 -1.445) 1.577 4.025 ( -0.406 0.049 0.764) 0.867 4.033 ( -1.169 0.656 -0.327) 1.380 4.074 ( -1.102 2.249 -1.173) 2.765 4.097 ( -0.092 0.787 0.594) 0.991 4.133 ( -0.952 -1.798 0.740) 2.165 4.146 ( 0.089 0.572 1.230) 1.359 4.175 ( -0.386 0.667 -0.301) 0.827 4.188 ( -0.267 -1.599 -0.732) 1.779 4.199 ( -1.074 -0.005 -1.264) 1.659 4.217 ( 0.816 -1.374 4.707) 4.971 4.242 ( -0.332 -0.616 0.857) 1.106 4.323 ( 0.697 0.489 0.453) 0.965 4.408 ( 0.928 0.429 -0.734) 1.258 4.423 ( -0.881 0.231 0.752) 1.181 4.446 ( -0.341 0.321 -1.551) 1.621 4.473 ( -1.897 1.736 -0.375) 2.599 4.521 ( 0.245 -0.406 -0.910) 1.026 4.537 ( 1.239 -0.158 -0.917) 1.549 4.557 ( -0.249 -0.816 -0.825) 1.187 4.632 ( 0.435 0.945 2.575) 2.777 4.673 ( 1.594 -2.392 -4.528) 5.363 4.795 ( -0.734 -0.349 0.847) 1.174 4.815 ( 0.783 1.363 0.037) 1.572 4.850 ( -1.522 -0.043 0.542) 1.617 4.864 ( 1.736 0.829 2.452) 3.117 4.880 ( 0.024 0.742 0.263) 0.788 4.895 ( -1.044 -0.015 -0.066) 1.046 4.910 ( -0.108 1.660 0.339) 1.698 4.963 ( -1.915 -1.050 2.741) 3.505 4.992 ( 1.631 -0.875 -0.305) 1.876 5.022 ( -0.883 -1.448 -2.220) 2.794 5.025 ( 0.515 -0.196 -0.333) 0.643 5.044 ( 0.634 -0.479 -0.884) 1.189 5.151 ( 0.860 1.302 -2.143) 2.651 5.216 ( 1.978 2.198 1.034) 3.132 5.559 ( -1.329 -0.733 0.124) 1.523 5.602 ( -0.625 -2.177 2.960) 3.727 5.659 ( 1.023 2.492 0.286) 2.709 5.670 ( 1.384 1.799 -2.711) 3.536 6.344 ( -1.010 0.168 -1.007) 1.436 6.430 ( 1.227 -3.491 -3.449) 5.058 6.584 ( 1.173 1.839 1.991) 2.953 6.595 ( -0.048 1.244 -1.689) 2.098 6.649 ( -0.926 -1.018 1.534) 2.060 6.657 ( -0.022 0.406 -0.546) 0.681 6.676 ( -0.181 -0.441 -0.035) 0.478 6.702 ( -1.368 -1.044 0.895) 1.940 6.708 ( -1.384 0.862 -0.881) 1.853 6.727 ( -1.240 0.996 1.820) 2.417 6.768 ( 0.147 -1.056 -0.765) 1.312 6.836 ( 1.237 0.130 -0.373) 1.299 6.873 ( 0.233 -0.423 1.087) 1.189 6.890 ( 1.589 -1.319 7.636) 7.910 7.000 ( -0.637 0.399 -4.695) 4.755 7.046 ( 0.875 0.098 0.660) 1.101 7.068 ( -0.174 -0.859 -1.638) 1.857 7.082 ( -1.815 -2.223 0.171) 2.875 7.405 ( 0.056 0.893 -0.318) 0.949 7.407 ( 0.244 0.635 0.066) 0.683 7.423 ( -3.137 2.656 0.266) 4.119 7.458 ( 0.352 0.127 -0.092) 0.385 7.463 ( 0.125 1.054 -0.536) 1.189 7.574 ( 2.900 0.025 -1.713) 3.368 7.584 ( 2.820 0.345 0.632) 2.910 7.595 ( -0.263 -0.222 2.076) 2.105 7.632 ( -0.097 -0.555 -1.022) 1.167 7.701 ( -1.406 -5.655 1.646) 6.055 7.793 ( -1.763 0.055 -1.287) 2.184 7.860 ( 1.162 -2.159 -0.970) 2.637 8.068 ( -5.599 4.923 1.049) 7.529 8.246 ( 2.548 -0.387 -0.552) 2.636 8.270 ( 2.837 -0.540 1.418) 3.217 8.343 ( -0.121 0.015 -0.080) 0.145 8.394 ( 0.184 0.931 -0.807) 1.245 8.412 ( 0.615 0.066 2.019) 2.111 8.428 ( -0.311 0.217 -1.388) 1.439 8.443 ( -0.135 -0.270 -0.061) 0.308 8.450 ( -0.195 -0.179 0.142) 0.300 8.455 ( -0.163 -0.034 -0.349) 0.387 8.510 ( -0.133 -0.376 0.306) 0.503 8.526 ( -0.271 0.192 -0.326) 0.465 8.709 ( -1.793 1.461 -0.454) 2.357 8.805 ( 1.739 -0.995 0.063) 2.005 9.419 ( 0.021 0.525 -0.392) 0.655 9.434 ( 0.211 0.179 0.002) 0.277 9.593 ( 0.295 0.376 0.180) 0.511 9.602 ( 0.702 -0.171 0.344) 0.800 10.083 ( 0.005 0.157 -0.115) 0.195 10.084 ( -0.074 0.076 -0.179) 0.208 10.152 ( -0.256 -0.360 -0.099) 0.453 10.233 ( -0.715 -0.393 -0.046) 0.817 10.247 ( -1.582 1.980 0.279) 2.550 10.289 ( 1.101 -0.165 0.037) 1.114 10.312 ( 0.407 0.128 0.000) 0.427 10.387 ( -0.440 -0.831 -0.756) 1.206 10.425 ( 0.049 3.553 0.766) 3.635 10.522 ( -0.675 -0.801 -0.610) 1.212 10.531 ( 0.094 2.569 -1.136) 2.810 10.594 ( 2.990 -1.041 2.214) 3.864 10.622 ( -0.429 -0.750 -0.004) 0.864 10.729 ( 1.516 -4.368 -2.081) 5.070 11.031 ( -0.337 0.173 0.123) 0.398 11.072 ( -2.125 0.909 0.902) 2.481 11.102 ( -0.876 -0.306 1.032) 1.388 11.226 ( 0.392 0.179 -0.666) 0.793 11.247 ( -1.348 -0.201 0.005) 1.363 11.281 ( 1.193 -1.184 -0.003) 1.681 ======================= Grid point 15 (7/17) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 17 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.237 ( -0.995 -1.724 -0.085) 1.992 0.237 ( 0.995 1.724 -0.085) 1.992 0.927 ( -1.001 -1.734 -0.802) 2.157 0.927 ( 1.001 1.734 -0.802) 2.157 0.943 ( -0.000 -0.000 -0.915) 0.915 0.956 ( 0.000 0.000 1.774) 1.774 1.140 ( -0.000 -0.000 -3.768) 3.768 1.162 ( -0.000 -0.000 -2.127) 2.127 1.244 ( -1.802 -3.122 5.467) 6.548 1.244 ( 1.802 3.122 5.467) 6.548 1.487 ( -0.965 -1.672 -1.676) 2.556 1.487 ( 0.965 1.672 -1.676) 2.556 1.552 ( -0.333 -0.577 -3.181) 3.250 1.552 ( 0.333 0.577 -3.181) 3.250 1.697 ( -0.000 -0.000 13.090) 13.090 1.827 ( -1.092 -1.891 -0.378) 2.216 1.827 ( 1.092 1.891 -0.378) 2.216 1.889 ( -0.000 -0.000 -6.865) 6.865 2.173 ( -2.707 -4.689 1.316) 5.572 2.173 ( 2.707 4.689 1.316) 5.572 2.285 ( -1.083 -1.876 -0.640) 2.258 2.285 ( 1.083 1.876 -0.640) 2.258 2.443 ( -0.000 -0.000 -13.936) 13.936 2.466 ( -0.000 -0.000 10.912) 10.912 2.905 ( -0.288 -0.499 -0.916) 1.083 2.905 ( 0.288 0.499 -0.916) 1.083 2.946 ( -0.490 -0.849 -0.472) 1.089 2.946 ( 0.490 0.849 -0.472) 1.089 3.099 ( -0.000 -0.000 2.441) 2.441 3.136 ( -0.000 -0.000 -0.488) 0.488 3.159 ( -0.726 -1.258 -0.009) 1.453 3.159 ( 0.726 1.258 -0.009) 1.453 3.188 ( -0.415 -0.719 2.448) 2.585 3.188 ( 0.415 0.719 2.448) 2.585 3.291 ( -0.000 -0.000 -1.859) 1.859 3.319 ( 0.000 0.000 0.707) 0.707 3.339 ( -1.695 -2.936 -0.145) 3.394 3.339 ( 1.695 2.936 -0.145) 3.394 3.483 ( -0.186 -0.322 0.476) 0.604 3.483 ( 0.186 0.322 0.476) 0.604 3.653 ( -0.000 -0.000 1.815) 1.815 3.655 ( -0.000 -0.000 -0.351) 0.351 3.784 ( 0.000 0.000 -2.258) 2.258 3.810 ( -0.349 -0.605 -4.813) 4.863 3.810 ( 0.349 0.605 -4.813) 4.863 3.867 ( 0.000 0.000 3.950) 3.950 3.883 ( -0.757 -1.311 2.935) 3.302 3.883 ( 0.757 1.311 2.935) 3.302 3.988 ( -0.000 -0.000 -2.681) 2.681 4.044 ( -0.379 -0.656 -0.029) 0.759 4.044 ( 0.379 0.656 -0.029) 0.759 4.091 ( -0.227 -0.393 1.317) 1.393 4.091 ( 0.227 0.393 1.317) 1.393 4.138 ( -0.994 -1.721 -1.532) 2.509 4.138 ( 0.994 1.721 -1.532) 2.509 4.178 ( -0.000 -0.000 0.363) 0.363 4.193 ( -0.962 -1.665 2.376) 3.057 4.193 ( 0.962 1.665 2.376) 3.057 4.205 ( -0.000 -0.000 -7.504) 7.504 4.224 ( -0.000 -0.000 7.375) 7.375 4.330 ( -0.000 -0.000 0.383) 0.383 4.413 ( -0.000 -0.000 -1.031) 1.031 4.436 ( -0.486 -0.842 0.639) 1.163 4.436 ( 0.486 0.842 0.639) 1.163 4.498 ( -0.584 -1.012 -0.210) 1.188 4.498 ( 0.584 1.012 -0.210) 1.188 4.546 ( -0.303 -0.525 -2.398) 2.473 4.546 ( 0.303 0.525 -2.398) 2.473 4.641 ( -0.229 -0.396 -1.143) 1.231 4.641 ( 0.229 0.396 -1.143) 1.231 4.795 ( -0.000 -0.000 1.383) 1.383 4.844 ( -0.531 -0.921 -0.174) 1.077 4.844 ( 0.531 0.921 -0.174) 1.077 4.873 ( -0.380 -0.659 3.183) 3.272 4.873 ( 0.380 0.659 3.183) 3.272 4.890 ( -0.000 -0.000 -3.338) 3.338 4.954 ( -0.000 -0.000 5.060) 5.060 4.973 ( -1.192 -2.065 -0.691) 2.483 4.973 ( 1.192 2.065 -0.691) 2.483 4.980 ( -0.000 -0.000 -1.585) 1.585 5.030 ( -0.321 -0.556 -1.370) 1.513 5.030 ( 0.321 0.556 -1.370) 1.513 5.167 ( -0.000 -0.000 -3.632) 3.632 5.240 ( -0.000 -0.000 2.303) 2.303 5.562 ( -0.595 -1.031 2.266) 2.560 5.562 ( 0.595 1.031 2.266) 2.560 5.690 ( -0.122 -0.212 -1.648) 1.666 5.690 ( 0.122 0.212 -1.648) 1.666 6.367 ( -1.089 -1.886 -2.653) 3.433 6.367 ( 1.089 1.886 -2.653) 3.433 6.603 ( -0.000 -0.000 -1.194) 1.194 6.625 ( -0.796 -1.379 2.553) 3.009 6.625 ( 0.796 1.379 2.553) 3.009 6.665 ( -0.000 -0.000 -1.051) 1.051 6.667 ( -0.000 -0.000 0.383) 0.383 6.693 ( -0.000 -0.000 0.857) 0.857 6.727 ( -0.318 -0.551 0.747) 0.981 6.727 ( 0.318 0.551 0.747) 0.981 6.756 ( -0.000 -0.000 -2.804) 2.804 6.847 ( -0.611 -1.058 0.334) 1.267 6.847 ( 0.611 1.058 0.334) 1.267 6.884 ( -0.000 -0.000 7.788) 7.788 7.003 ( -0.000 -0.000 -4.504) 4.504 7.051 ( -0.256 -0.444 -1.021) 1.143 7.051 ( 0.256 0.444 -1.021) 1.143 7.057 ( -0.000 -0.000 0.892) 0.892 7.415 ( -0.001 -0.001 0.038) 0.038 7.415 ( 0.001 0.001 0.038) 0.038 7.456 ( -0.170 -0.295 0.229) 0.411 7.456 ( 0.170 0.295 0.229) 0.411 7.537 ( -2.600 -4.503 0.250) 5.206 7.537 ( 2.600 4.503 0.250) 5.206 7.573 ( -0.000 -0.000 -0.664) 0.664 7.592 ( -0.000 -0.000 2.491) 2.491 7.627 ( -0.000 -0.000 -0.904) 0.904 7.632 ( -0.000 -0.000 -0.294) 0.294 7.811 ( -0.911 -1.578 -1.636) 2.448 7.811 ( 0.911 1.578 -1.636) 2.448 8.184 ( -2.491 -4.314 1.863) 5.318 8.184 ( 2.491 4.314 1.863) 5.318 8.274 ( -0.000 -0.000 0.904) 0.904 8.333 ( -0.000 -0.000 -1.134) 1.134 8.410 ( -0.233 -0.404 -0.391) 0.609 8.410 ( 0.233 0.404 -0.391) 0.609 8.435 ( -0.232 -0.403 -0.173) 0.496 8.435 ( 0.232 0.403 -0.173) 0.496 8.452 ( -0.144 -0.250 -0.159) 0.329 8.452 ( 0.144 0.250 -0.159) 0.329 8.506 ( -0.000 -0.000 0.295) 0.295 8.528 ( -0.000 -0.000 -0.264) 0.264 8.761 ( -1.414 -2.449 -0.146) 2.831 8.761 ( 1.414 2.449 -0.146) 2.831 9.430 ( -0.225 -0.390 -0.273) 0.527 9.430 ( 0.225 0.390 -0.273) 0.527 9.598 ( -0.090 -0.156 0.400) 0.439 9.598 ( 0.090 0.156 0.400) 0.439 10.085 ( -0.006 -0.010 -0.207) 0.207 10.085 ( 0.006 0.010 -0.207) 0.207 10.147 ( -0.000 -0.000 -0.140) 0.140 10.226 ( -0.000 -0.000 0.025) 0.025 10.280 ( -0.000 -0.000 0.030) 0.030 10.297 ( -0.660 -1.144 0.350) 1.366 10.297 ( 0.660 1.144 0.350) 1.366 10.377 ( -0.000 -0.000 -1.034) 1.034 10.512 ( -0.000 -0.000 -0.792) 0.792 10.520 ( -2.357 -4.083 0.702) 4.766 10.520 ( 2.357 4.083 0.702) 4.766 10.611 ( -0.000 -0.000 2.230) 2.230 10.622 ( -2.506 -4.341 -1.807) 5.328 10.622 ( 2.506 4.341 -1.807) 5.328 11.048 ( -0.000 -0.000 -0.865) 0.865 11.086 ( -0.408 -0.706 1.257) 1.498 11.086 ( 0.408 0.706 1.257) 1.498 11.242 ( -0.000 -0.000 0.348) 0.348 11.250 ( -0.681 -1.179 -0.430) 1.428 11.250 ( 0.681 1.179 -0.430) 1.428 ======================= Grid point 43 (8/17) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 17 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.384 ( 0.000 0.000 0.740) 0.740 0.385 ( 0.000 0.000 18.933) 18.933 0.385 ( 0.000 0.000 18.933) 18.933 0.390 ( 0.000 0.000 -0.107) 0.107 0.717 ( 0.000 0.000 -14.565) 14.565 0.717 ( 0.000 0.000 -14.565) 14.565 0.771 ( 0.000 0.000 36.302) 36.302 0.985 ( 0.000 0.000 0.907) 0.907 0.985 ( 0.000 -0.000 0.907) 0.907 1.007 ( 0.000 0.000 -1.549) 1.549 1.007 ( 0.000 0.000 -1.549) 1.549 1.311 ( 0.000 0.000 11.639) 11.639 1.311 ( 0.000 0.000 11.639) 11.639 1.404 ( 0.000 0.000 -26.986) 26.986 1.522 ( 0.000 0.000 -8.808) 8.808 1.522 ( 0.000 0.000 -8.808) 8.808 1.905 ( 0.000 0.000 6.588) 6.588 2.051 ( 0.000 0.000 -7.554) 7.554 2.341 ( 0.000 0.000 1.991) 1.991 2.341 ( 0.000 -0.000 1.991) 1.991 2.388 ( 0.000 0.000 -2.083) 2.083 2.388 ( 0.000 0.000 -2.083) 2.083 2.476 ( 0.000 0.000 2.451) 2.451 2.479 ( 0.000 0.000 1.904) 1.904 2.902 ( 0.000 0.000 0.664) 0.664 2.902 ( 0.000 0.000 0.664) 0.664 2.915 ( -0.000 0.000 -0.841) 0.841 2.915 ( -0.000 0.000 -0.841) 0.841 3.070 ( 0.000 -0.000 4.106) 4.106 3.070 ( 0.000 0.000 4.106) 4.106 3.111 ( -0.000 0.000 1.070) 1.070 3.111 ( 0.000 -0.000 1.070) 1.070 3.191 ( 0.000 0.000 -0.391) 0.391 3.191 ( 0.000 0.000 -0.391) 0.391 3.241 ( 0.000 0.000 -3.824) 3.824 3.241 ( 0.000 0.000 -3.824) 3.824 3.483 ( 0.000 0.000 0.367) 0.367 3.492 ( 0.000 -0.000 -0.404) 0.404 3.640 ( 0.000 0.000 -0.223) 0.223 3.642 ( 0.000 0.000 -0.725) 0.725 3.754 ( 0.000 0.000 3.138) 3.138 3.797 ( 0.000 0.000 -1.226) 1.226 3.912 ( -0.000 0.000 3.873) 3.873 3.912 ( 0.000 0.000 3.873) 3.873 3.916 ( 0.000 0.000 2.414) 2.414 3.962 ( 0.000 0.000 -1.822) 1.822 3.963 ( 0.000 0.000 1.856) 1.856 4.009 ( 0.000 0.000 -5.417) 5.417 4.009 ( 0.000 0.000 -5.417) 5.417 4.014 ( 0.000 0.000 -2.621) 2.621 4.062 ( 0.000 0.000 2.312) 2.312 4.085 ( 0.000 0.000 1.116) 1.116 4.085 ( 0.000 0.000 1.116) 1.116 4.111 ( 0.000 -0.000 -1.354) 1.354 4.111 ( 0.000 -0.000 -1.354) 1.354 4.120 ( 0.000 -0.000 -3.047) 3.047 4.253 ( 0.000 0.000 2.156) 2.156 4.271 ( -0.000 0.000 1.068) 1.068 4.271 ( 0.000 -0.000 1.068) 1.068 4.283 ( -0.000 0.000 -0.311) 0.311 4.283 ( 0.000 0.000 -0.311) 0.311 4.300 ( 0.000 0.000 -2.496) 2.496 4.465 ( 0.000 0.000 3.029) 3.029 4.465 ( 0.000 0.000 3.029) 3.029 4.495 ( 0.000 0.000 0.465) 0.465 4.495 ( 0.000 0.000 0.465) 0.465 4.510 ( 0.000 -0.000 1.385) 1.385 4.510 ( 0.000 0.000 1.385) 1.385 4.591 ( 0.000 -0.000 -3.794) 3.794 4.591 ( 0.000 0.000 -3.794) 3.794 4.708 ( 0.000 0.000 3.948) 3.948 4.787 ( 0.000 0.000 -3.596) 3.596 4.881 ( 0.000 0.000 1.313) 1.313 4.881 ( 0.000 -0.000 1.313) 1.313 4.934 ( 0.000 -0.000 -2.572) 2.572 4.934 ( 0.000 0.000 -2.572) 2.572 4.947 ( 0.000 0.000 2.584) 2.584 4.983 ( 0.000 0.000 2.424) 2.424 4.983 ( 0.000 0.000 2.424) 2.424 4.992 ( 0.000 0.000 -1.387) 1.387 5.043 ( 0.000 0.000 -2.494) 2.494 5.043 ( 0.000 0.000 -2.494) 2.494 5.066 ( 0.000 0.000 -0.135) 0.135 5.071 ( 0.000 -0.000 -0.412) 0.412 5.508 ( -0.000 -0.000 6.882) 6.882 5.508 ( 0.000 -0.000 6.882) 6.882 5.640 ( -0.000 0.000 -5.699) 5.699 5.640 ( 0.000 0.000 -5.699) 5.699 6.457 ( 0.000 0.000 1.581) 1.581 6.457 ( 0.000 0.000 1.581) 1.581 6.494 ( 0.000 0.000 -1.852) 1.852 6.494 ( -0.000 0.000 -1.852) 1.852 6.667 ( 0.000 0.000 0.928) 0.928 6.687 ( 0.000 0.000 -0.981) 0.981 6.729 ( 0.000 0.000 -0.714) 0.714 6.729 ( 0.000 0.000 -0.714) 0.714 6.733 ( 0.000 -0.000 -0.750) 0.750 6.733 ( 0.000 0.000 -0.750) 0.750 6.829 ( 0.000 0.000 0.687) 0.687 6.844 ( 0.000 0.000 -0.734) 0.734 6.901 ( 0.000 -0.000 6.165) 6.165 6.901 ( 0.000 0.000 6.165) 6.165 7.010 ( 0.000 0.000 -4.431) 4.431 7.010 ( 0.000 -0.000 -4.431) 4.431 7.181 ( 0.000 0.000 4.776) 4.776 7.258 ( 0.000 0.000 -2.327) 2.327 7.344 ( 0.000 0.000 2.479) 2.479 7.376 ( 0.000 0.000 1.162) 1.162 7.376 ( 0.000 0.000 1.162) 1.162 7.402 ( 0.000 0.000 -1.223) 1.223 7.402 ( 0.000 0.000 -1.223) 1.223 7.449 ( 0.000 0.000 -7.926) 7.926 7.625 ( 0.000 0.000 0.721) 0.721 7.635 ( 0.000 0.000 -0.149) 0.149 7.809 ( 0.000 0.000 2.839) 2.839 7.809 ( 0.000 0.000 2.839) 2.839 7.870 ( 0.000 0.000 -2.865) 2.865 7.870 ( 0.000 0.000 -2.865) 2.865 8.050 ( 0.000 0.000 8.336) 8.336 8.217 ( 0.000 0.000 -8.368) 8.368 8.287 ( 0.000 0.000 1.924) 1.924 8.287 ( 0.000 0.000 1.924) 1.924 8.327 ( 0.000 -0.000 -1.789) 1.789 8.327 ( 0.000 0.000 -1.789) 1.789 8.467 ( 0.000 -0.000 0.290) 0.290 8.467 ( 0.000 0.000 0.290) 0.290 8.471 ( 0.000 0.000 -0.143) 0.143 8.471 ( 0.000 0.000 -0.143) 0.143 8.511 ( 0.000 0.000 3.519) 3.519 8.540 ( 0.000 0.000 -0.106) 0.106 8.707 ( 0.000 -0.000 2.039) 2.039 8.764 ( 0.000 0.000 -2.989) 2.989 9.431 ( 0.000 -0.000 3.213) 3.213 9.431 ( 0.000 0.000 3.213) 3.213 9.508 ( 0.000 -0.000 -4.064) 4.064 9.508 ( 0.000 0.000 -4.064) 4.064 10.121 ( 0.000 -0.000 3.917) 3.917 10.121 ( 0.000 0.000 3.917) 3.917 10.180 ( 0.000 0.000 -1.764) 1.764 10.180 ( 0.000 0.000 -1.764) 1.764 10.326 ( 0.000 0.000 0.102) 0.102 10.328 ( 0.000 -0.000 -0.105) 0.105 10.332 ( 0.000 -0.000 2.603) 2.603 10.332 ( 0.000 0.000 2.603) 2.603 10.411 ( 0.000 0.000 -4.741) 4.741 10.411 ( 0.000 -0.000 -4.741) 4.741 10.534 ( 0.000 0.000 0.950) 0.950 10.540 ( 0.000 0.000 0.290) 0.290 10.634 ( 0.000 0.000 1.125) 1.125 10.676 ( 0.000 0.000 -2.713) 2.713 11.125 ( 0.000 0.000 4.061) 4.061 11.125 ( 0.000 -0.000 4.061) 4.061 11.202 ( 0.000 -0.000 -3.202) 3.202 11.202 ( 0.000 0.000 -3.202) 3.202 11.266 ( 0.000 0.000 2.176) 2.176 11.308 ( 0.000 0.000 -1.791) 1.791 ======================= Grid point 44 (9/17) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.284 ( -3.788 -1.650 6.163) 7.420 0.344 ( -1.534 -2.080 0.394) 2.614 0.489 ( 12.086 -0.493 9.135) 15.158 0.611 ( 8.684 6.993 11.992) 16.375 0.732 ( 4.174 6.659 -8.985) 11.937 0.874 ( 7.004 2.032 -1.961) 7.552 0.946 ( 8.813 9.059 17.016) 21.196 1.008 ( 2.423 2.354 1.059) 3.540 1.017 ( 2.020 1.055 -1.970) 3.012 1.061 ( 5.462 3.332 -2.970) 7.054 1.079 ( 3.881 2.079 -2.654) 5.141 1.336 ( 3.801 1.140 11.975) 12.616 1.390 ( 3.542 -0.805 -6.463) 7.413 1.459 ( 5.343 5.327 -4.787) 8.935 1.563 ( 3.986 1.452 -9.321) 10.241 1.595 ( 4.484 2.640 -7.294) 8.960 1.863 ( -1.919 -3.617 6.249) 7.471 1.995 ( -4.265 -2.219 -7.025) 8.513 2.282 ( -6.441 1.322 3.324) 7.368 2.322 ( -3.897 1.425 1.929) 4.576 2.398 ( 1.287 -1.321 0.479) 1.906 2.411 ( 3.623 -1.684 -2.478) 4.701 2.438 ( -2.411 -1.553 1.558) 3.264 2.476 ( 0.100 -0.472 -1.871) 1.932 2.897 ( -0.319 0.610 0.777) 1.038 2.917 ( 0.799 -0.482 -1.204) 1.523 2.928 ( 1.843 -0.056 0.940) 2.070 2.938 ( 1.389 1.285 -0.370) 1.928 3.070 ( -1.413 1.051 2.335) 2.925 3.081 ( 0.342 0.255 4.041) 4.064 3.089 ( 0.133 -0.337 3.053) 3.074 3.141 ( 1.788 0.100 1.416) 2.283 3.179 ( -0.448 -0.564 -1.237) 1.432 3.189 ( -0.409 -0.254 -0.945) 1.060 3.230 ( -0.461 -0.149 -4.200) 4.228 3.242 ( -0.228 0.348 -3.500) 3.525 3.449 ( -2.570 -0.859 3.194) 4.188 3.477 ( -0.415 -0.392 -0.120) 0.583 3.587 ( -3.775 -1.908 -1.395) 4.454 3.591 ( -3.262 -1.919 -1.719) 4.157 3.742 ( -0.776 -0.565 2.059) 2.272 3.760 ( -2.255 -1.343 0.286) 2.640 3.854 ( -2.739 -0.412 0.634) 2.841 3.866 ( -2.649 -1.036 -0.483) 2.885 3.910 ( -2.794 -1.116 1.564) 3.391 3.930 ( -2.406 -0.446 1.483) 2.861 3.947 ( -0.904 -2.141 0.081) 2.326 3.953 ( 0.575 -3.023 -0.356) 3.098 4.018 ( 0.136 -0.125 1.110) 1.126 4.032 ( -0.585 -0.148 1.509) 1.625 4.067 ( 0.686 -0.071 -1.801) 1.928 4.102 ( 1.164 -0.043 -1.385) 1.810 4.116 ( 0.767 -0.150 0.240) 0.818 4.129 ( 1.120 0.570 0.352) 1.305 4.132 ( 0.440 1.862 -1.950) 2.732 4.157 ( 1.314 -0.056 -1.454) 1.961 4.194 ( -2.297 -0.517 1.758) 2.938 4.239 ( -1.803 -1.504 -1.786) 2.950 4.264 ( 0.353 -1.677 0.650) 1.833 4.282 ( -1.058 1.292 -0.484) 1.738 4.320 ( 0.229 2.249 2.415) 3.308 4.336 ( 2.753 -0.060 -0.519) 2.802 4.428 ( -1.283 2.592 0.677) 2.970 4.464 ( -1.669 0.332 0.320) 1.731 4.480 ( -1.214 -1.945 -1.352) 2.662 4.494 ( -1.643 -0.317 -2.627) 3.114 4.510 ( 1.494 -1.873 0.897) 2.558 4.527 ( 0.136 2.110 -0.781) 2.254 4.595 ( 1.720 4.390 2.873) 5.521 4.637 ( 4.304 -4.494 -1.509) 6.403 4.761 ( 1.953 2.877 0.694) 3.546 4.789 ( 0.184 -0.193 -2.048) 2.066 4.853 ( -0.676 -0.798 0.731) 1.276 4.891 ( -3.072 0.418 -1.231) 3.336 4.901 ( 0.210 -0.351 1.854) 1.898 4.929 ( -0.712 -0.513 1.568) 1.797 4.952 ( -1.259 0.375 1.572) 2.049 4.969 ( 0.578 0.181 -3.670) 3.720 4.987 ( 0.207 0.171 1.049) 1.083 5.002 ( 1.740 -1.221 0.966) 2.335 5.023 ( -0.395 -0.674 -1.731) 1.899 5.048 ( -0.375 0.987 -1.669) 1.975 5.097 ( 2.426 0.974 0.455) 2.654 5.103 ( 1.927 0.838 0.327) 2.127 5.471 ( 0.848 0.111 3.183) 3.296 5.578 ( -1.901 -1.329 -5.481) 5.951 5.601 ( 3.389 2.054 4.607) 6.077 5.683 ( 0.645 0.906 -2.399) 2.645 6.437 ( -2.228 1.397 1.571) 3.063 6.474 ( 1.329 -4.057 -2.168) 4.788 6.520 ( 4.869 -0.853 3.471) 6.040 6.557 ( 1.750 1.898 1.076) 2.797 6.664 ( -0.192 -0.185 0.862) 0.902 6.682 ( -0.404 -0.181 -0.836) 0.946 6.690 ( -2.223 -0.279 -1.232) 2.557 6.707 ( -1.550 1.764 -3.068) 3.863 6.735 ( -0.917 1.923 -0.469) 2.182 6.745 ( 0.816 -0.560 -0.988) 1.399 6.808 ( -1.364 -1.232 0.502) 1.905 6.823 ( -2.271 -0.364 -1.302) 2.643 6.867 ( -0.320 -1.480 5.376) 5.585 6.920 ( -1.054 2.457 5.798) 6.384 6.981 ( -0.850 -0.027 -4.291) 4.374 7.016 ( 0.150 -0.116 -2.082) 2.091 7.153 ( -1.549 -2.807 2.010) 3.784 7.208 ( -3.626 -2.027 -2.545) 4.872 7.378 ( 1.835 0.812 1.153) 2.314 7.384 ( 0.870 0.591 1.056) 1.490 7.391 ( 2.018 0.378 0.804) 2.204 7.411 ( 0.829 0.210 -1.381) 1.625 7.417 ( 1.098 0.781 -0.734) 1.535 7.457 ( 0.661 0.462 -4.730) 4.798 7.612 ( -0.766 -0.502 0.673) 1.136 7.621 ( -1.009 -0.463 -0.144) 1.119 7.754 ( -2.528 -3.517 3.794) 5.758 7.814 ( -1.323 1.998 3.092) 3.912 7.829 ( -3.750 -0.454 -3.401) 5.083 7.873 ( 0.172 -1.353 -2.146) 2.543 8.109 ( 3.806 1.618 4.025) 5.771 8.189 ( -0.504 -0.636 -3.382) 3.478 8.271 ( -0.426 -1.058 3.140) 3.341 8.303 ( 0.126 1.801 1.859) 2.591 8.329 ( 0.591 0.288 -2.299) 2.391 8.346 ( 1.032 0.534 -1.864) 2.196 8.457 ( -0.524 -0.515 0.412) 0.842 8.463 ( -0.483 -0.165 0.030) 0.512 8.465 ( -0.359 0.016 0.036) 0.362 8.468 ( -0.193 -0.273 -0.116) 0.354 8.521 ( 0.581 -0.041 1.171) 1.308 8.533 ( -0.568 -0.117 -0.030) 0.580 8.727 ( 1.378 0.861 0.692) 1.766 8.753 ( -0.530 -0.508 -1.680) 1.833 9.438 ( 0.510 0.285 3.163) 3.216 9.444 ( 0.842 0.221 3.419) 3.528 9.514 ( 0.679 0.236 -4.006) 4.070 9.523 ( 0.997 0.822 -4.067) 4.267 10.126 ( 0.358 0.086 4.000) 4.017 10.135 ( 0.737 0.480 4.627) 4.710 10.190 ( 0.523 0.504 -1.934) 2.066 10.213 ( 2.074 0.893 -2.311) 3.231 10.296 ( -2.876 -1.195 2.211) 3.819 10.304 ( -1.837 -1.080 0.079) 2.132 10.340 ( -1.621 -1.999 5.743) 6.293 10.354 ( 1.230 1.476 2.089) 2.838 10.383 ( 3.523 2.492 1.796) 4.674 10.424 ( 1.557 0.064 -4.207) 4.487 10.502 ( -2.698 -1.637 -1.947) 3.708 10.535 ( -0.739 -0.574 -5.704) 5.781 10.654 ( -1.067 -0.654 -1.534) 1.980 10.660 ( 1.781 0.727 -2.666) 3.288 11.118 ( -0.799 -0.092 3.834) 3.918 11.136 ( -0.345 0.801 4.064) 4.156 11.194 ( -0.592 -0.670 -2.608) 2.757 11.214 ( 0.616 0.683 -2.880) 3.023 11.239 ( -1.414 -1.455 2.184) 2.981 11.287 ( -1.481 -0.702 -2.143) 2.698 ======================= Grid point 45 (10/17) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.237 ( -0.530 -0.354 4.232) 4.279 0.293 ( -1.822 -1.215 -1.424) 2.612 0.704 ( 9.522 0.899 5.883) 11.229 0.812 ( 5.135 5.808 -2.683) 8.203 0.914 ( 6.315 5.012 2.396) 8.411 0.950 ( 2.052 -0.202 1.299) 2.437 1.008 ( -0.001 0.702 0.455) 0.837 1.078 ( 2.210 2.260 -4.413) 5.428 1.103 ( 1.902 1.533 1.851) 3.065 1.223 ( 4.466 3.523 -9.605) 11.163 1.344 ( 11.487 12.424 7.697) 18.589 1.417 ( 5.423 -1.203 7.047) 8.973 1.477 ( 5.161 0.387 0.962) 5.264 1.571 ( 0.496 1.204 -0.148) 1.311 1.693 ( 5.857 3.380 -4.037) 7.875 1.702 ( 4.432 0.889 -3.154) 5.512 1.806 ( 1.508 -3.664 2.211) 4.537 1.876 ( -5.854 -0.966 -4.808) 7.637 2.174 ( -6.133 1.329 3.009) 6.960 2.251 ( -3.752 -0.734 -1.593) 4.141 2.360 ( -3.168 -1.734 0.566) 3.656 2.367 ( -1.934 -2.605 1.862) 3.741 2.471 ( 4.902 -3.576 -1.495) 6.249 2.488 ( -0.665 3.213 -2.391) 4.060 2.899 ( -0.098 0.553 1.016) 1.161 2.925 ( 0.701 -0.791 -1.396) 1.751 2.960 ( 1.889 -0.759 2.314) 3.083 2.980 ( 1.461 0.692 0.990) 1.896 3.031 ( -2.331 0.250 0.803) 2.478 3.090 ( -0.261 0.210 -0.792) 0.859 3.096 ( -0.533 1.489 4.014) 4.314 3.154 ( -0.072 -0.289 0.978) 1.022 3.173 ( -0.751 -0.341 -2.768) 2.888 3.211 ( 3.758 0.927 0.684) 3.931 3.221 ( -0.400 -0.251 -3.258) 3.292 3.264 ( 1.582 1.546 -2.900) 3.648 3.389 ( -2.860 -0.960 4.452) 5.378 3.461 ( -0.768 -0.693 -1.263) 1.632 3.498 ( -3.417 -1.414 -1.233) 3.898 3.522 ( -2.182 -1.365 -2.673) 3.711 3.704 ( -1.833 -1.380 0.509) 2.350 3.706 ( -2.366 -0.785 0.369) 2.520 3.811 ( -1.358 -0.986 1.249) 2.092 3.833 ( -0.789 -0.410 -0.073) 0.892 3.846 ( -1.527 -0.671 1.799) 2.454 3.884 ( -2.023 0.782 -0.117) 2.172 3.907 ( -1.371 -0.871 0.053) 1.625 3.920 ( 0.415 -4.594 -2.353) 5.178 4.030 ( 0.344 -0.247 2.865) 2.896 4.031 ( 1.022 -0.753 1.827) 2.225 4.057 ( -2.081 0.734 0.388) 2.240 4.087 ( -1.905 -0.772 0.729) 2.181 4.101 ( -0.537 -0.487 -0.361) 0.810 4.114 ( -0.313 -0.486 -2.592) 2.656 4.143 ( -1.147 -1.153 -0.656) 1.754 4.171 ( -0.072 0.091 -1.537) 1.541 4.175 ( 0.342 -0.225 1.221) 1.288 4.208 ( -1.759 1.616 -2.154) 3.217 4.254 ( -0.039 -1.147 1.286) 1.724 4.257 ( -2.479 0.818 1.065) 2.820 4.344 ( 0.634 1.635 2.622) 3.155 4.382 ( 2.176 -0.017 -1.010) 2.399 4.435 ( 0.412 -1.807 0.251) 1.870 4.435 ( -1.148 0.000 0.494) 1.249 4.459 ( -0.074 1.102 -0.014) 1.105 4.488 ( 0.790 0.216 -2.153) 2.303 4.538 ( 2.359 -1.049 0.123) 2.584 4.554 ( 0.608 1.577 -1.267) 2.113 4.635 ( -1.388 2.842 1.930) 3.705 4.665 ( 3.014 -3.351 -1.910) 4.895 4.793 ( 0.548 0.361 -0.073) 0.660 4.806 ( 0.652 0.991 -1.361) 1.805 4.836 ( -1.258 -0.436 0.721) 1.514 4.845 ( -1.296 0.473 0.208) 1.395 4.892 ( -0.061 0.001 1.501) 1.502 4.911 ( -1.216 -0.113 1.421) 1.873 4.935 ( -0.756 -0.098 0.346) 0.837 4.964 ( -1.009 -0.070 -1.282) 1.633 5.004 ( 0.887 0.694 -0.141) 1.135 5.017 ( 1.037 -0.255 1.125) 1.551 5.028 ( 0.975 -0.259 -1.393) 1.720 5.061 ( 0.069 0.613 -1.359) 1.492 5.124 ( 0.986 -0.660 2.358) 2.640 5.165 ( 2.377 1.280 -0.727) 2.796 5.533 ( 2.487 1.980 -1.024) 3.340 5.558 ( 2.314 0.367 -3.254) 4.009 5.662 ( 0.137 1.427 2.218) 2.641 5.679 ( -0.626 -1.055 0.700) 1.413 6.401 ( -1.851 -0.334 3.410) 3.894 6.454 ( 0.917 -3.229 -2.236) 4.033 6.566 ( 1.170 0.032 2.700) 2.943 6.607 ( 2.523 -0.367 1.719) 3.075 6.647 ( -1.741 0.184 -0.504) 1.822 6.661 ( 0.123 -0.147 0.674) 0.700 6.674 ( -0.233 -0.197 -0.676) 0.742 6.699 ( -1.308 -0.155 -0.711) 1.496 6.713 ( -2.329 -0.373 0.256) 2.372 6.757 ( -1.812 0.343 1.260) 2.234 6.775 ( -0.702 0.226 -3.440) 3.518 6.782 ( -0.995 1.767 -4.776) 5.188 6.872 ( 1.358 0.245 4.064) 4.292 6.926 ( -0.672 1.737 4.438) 4.813 6.978 ( 0.046 1.364 -4.372) 4.580 7.023 ( 1.105 -1.306 -1.946) 2.592 7.094 ( -1.326 -2.705 1.155) 3.227 7.118 ( -3.305 -1.480 -1.070) 3.776 7.399 ( 0.484 0.205 1.101) 1.220 7.405 ( 0.619 0.488 0.840) 1.152 7.429 ( 0.574 -0.079 0.022) 0.580 7.433 ( 0.980 0.488 -1.274) 1.679 7.452 ( 1.500 0.321 1.900) 2.442 7.506 ( 3.704 1.726 -3.057) 5.103 7.594 ( -0.788 -0.404 0.379) 0.963 7.599 ( -0.654 -0.078 -0.116) 0.669 7.678 ( -1.846 -2.280 2.369) 3.771 7.742 ( -4.328 -0.679 -3.942) 5.894 7.807 ( -1.033 0.772 2.680) 2.974 7.862 ( 0.179 -1.077 -2.296) 2.543 8.116 ( -2.413 -1.656 5.769) 6.469 8.211 ( 2.127 0.417 -2.982) 3.687 8.291 ( 2.110 1.264 2.040) 3.196 8.328 ( 0.401 1.586 0.837) 1.837 8.345 ( 0.015 1.058 -2.474) 2.691 8.366 ( 1.106 -0.487 -1.978) 2.318 8.446 ( -0.220 -0.288 0.548) 0.657 8.450 ( -0.538 -0.280 -0.028) 0.607 8.458 ( -0.422 0.018 0.196) 0.465 8.460 ( -0.206 -0.420 0.014) 0.468 8.521 ( -0.523 0.028 0.268) 0.588 8.525 ( 0.086 -0.315 -0.035) 0.329 8.731 ( -0.320 -0.580 1.988) 2.095 8.775 ( 1.591 1.041 -2.174) 2.888 9.450 ( 0.620 -0.133 3.264) 3.325 9.458 ( 0.377 0.281 3.030) 3.066 9.537 ( 1.019 0.783 -3.563) 3.787 9.551 ( 0.867 0.720 -4.061) 4.214 10.133 ( 0.289 -0.027 4.285) 4.295 10.148 ( 0.293 0.077 5.520) 5.529 10.201 ( 0.125 0.281 -2.054) 2.077 10.231 ( -2.013 -0.942 3.980) 4.559 10.249 ( -0.421 -0.196 -2.406) 2.450 10.257 ( -0.646 -0.205 -1.856) 1.975 10.315 ( -0.104 -0.980 4.019) 4.139 10.390 ( 0.534 1.005 0.871) 1.433 10.425 ( -1.243 -1.304 1.116) 2.119 10.453 ( 1.902 0.228 -3.312) 3.826 10.499 ( 2.081 3.140 -5.458) 6.631 10.512 ( -0.416 -0.871 -3.163) 3.307 10.644 ( 0.513 0.502 1.518) 1.679 10.703 ( 2.238 -0.081 -4.466) 4.996 11.095 ( -1.049 -0.542 3.229) 3.438 11.117 ( -2.218 0.858 3.876) 4.548 11.148 ( -2.310 -1.835 1.681) 3.395 11.217 ( -1.038 -0.450 -3.455) 3.635 11.223 ( 0.765 -0.597 0.616) 1.149 11.266 ( 0.097 0.257 -2.450) 2.465 ======================= Grid point 46 (11/17) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.238 ( 0.127 -0.220 1.908) 1.925 0.264 ( -0.065 0.112 -0.566) 0.581 0.805 ( 1.213 -2.102 4.622) 5.220 0.890 ( -0.639 1.108 -3.111) 3.363 0.963 ( 0.328 -0.568 1.410) 1.555 0.998 ( -0.741 1.284 -1.331) 1.993 1.011 ( 0.021 -0.037 2.702) 2.702 1.113 ( -1.606 2.782 -7.354) 8.025 1.158 ( -0.012 0.020 5.479) 5.479 1.269 ( 0.634 -1.099 -5.222) 5.374 1.482 ( 2.045 -3.542 5.651) 6.976 1.512 ( -0.179 0.310 1.707) 1.744 1.543 ( -0.153 0.264 0.321) 0.443 1.577 ( -0.037 0.064 -3.171) 3.172 1.747 ( -1.667 2.887 2.981) 4.472 1.749 ( 1.589 -2.753 -0.006) 3.178 1.810 ( 0.280 -0.484 3.764) 3.806 1.831 ( -2.052 3.554 -3.239) 5.228 2.129 ( 0.330 -0.572 -2.131) 2.231 2.192 ( 1.345 -2.330 -5.435) 6.064 2.315 ( -0.286 0.495 2.865) 2.921 2.328 ( -0.927 1.605 2.068) 2.777 2.497 ( -3.118 5.401 -0.683) 6.274 2.502 ( 3.976 -6.886 -1.377) 8.070 2.902 ( -0.171 0.297 0.932) 0.994 2.928 ( 0.566 -0.981 -1.351) 1.763 2.974 ( 0.082 -0.142 4.618) 4.621 2.988 ( 1.667 -2.888 1.847) 3.812 3.019 ( -1.403 2.431 -0.667) 2.885 3.081 ( -1.173 2.031 -1.554) 2.814 3.105 ( -0.213 0.368 -1.977) 2.022 3.145 ( -0.187 0.324 2.377) 2.407 3.168 ( 0.091 -0.157 -2.821) 2.827 3.213 ( 0.202 -0.351 -2.459) 2.493 3.281 ( -1.322 -1.313 0.396) 1.905 3.281 ( 1.649 0.746 0.396) 1.853 3.358 ( -0.172 0.299 3.951) 3.966 3.443 ( -0.111 0.192 -3.795) 3.801 3.452 ( -0.362 0.627 0.968) 1.209 3.490 ( 0.171 -0.297 -2.674) 2.696 3.673 ( -0.379 0.656 0.855) 1.142 3.678 ( 0.121 -0.209 0.046) 0.246 3.789 ( 1.053 -1.823 2.296) 3.115 3.810 ( -0.103 0.178 2.990) 2.997 3.853 ( -1.667 2.887 -3.041) 4.512 3.878 ( -0.889 1.539 -0.600) 1.876 3.885 ( -0.437 0.757 0.296) 0.923 3.894 ( 3.107 -5.381 -3.075) 6.933 4.025 ( -0.191 0.330 0.575) 0.690 4.030 ( 0.123 -0.213 0.402) 0.471 4.038 ( 0.450 -0.780 3.061) 3.190 4.070 ( 0.787 -1.363 2.685) 3.113 4.098 ( -1.285 2.226 -0.385) 2.599 4.112 ( 0.888 -1.538 1.206) 2.147 4.114 ( -0.376 0.652 -3.649) 3.726 4.154 ( -1.000 1.732 -1.998) 2.827 4.190 ( 2.033 -3.521 -0.334) 4.080 4.200 ( -1.826 3.164 -1.919) 4.126 4.235 ( -0.577 0.999 1.673) 2.032 4.245 ( -0.451 0.781 1.267) 1.555 4.365 ( -0.397 0.687 2.892) 2.999 4.408 ( 0.466 -0.807 -1.212) 1.529 4.416 ( -0.502 0.869 0.404) 1.082 4.423 ( 0.861 -1.491 -0.176) 1.731 4.472 ( 0.375 -0.649 1.786) 1.937 4.500 ( -0.044 0.077 -1.335) 1.338 4.558 ( -0.301 0.521 -0.009) 0.602 4.570 ( 1.437 -2.488 -0.936) 3.022 4.630 ( -1.544 2.673 1.119) 3.284 4.671 ( 1.512 -2.619 -2.602) 3.989 4.807 ( -0.256 0.443 1.009) 1.131 4.811 ( 0.030 -0.052 -0.409) 0.413 4.821 ( -0.279 0.483 0.375) 0.672 4.840 ( -0.302 0.523 -1.506) 1.623 4.893 ( 0.065 -0.112 -0.022) 0.131 4.901 ( -0.263 0.456 0.666) 0.849 4.937 ( -0.876 1.517 1.234) 2.143 4.940 ( 0.268 -0.465 0.805) 0.968 5.022 ( 0.072 -0.124 -0.564) 0.582 5.027 ( 0.400 -0.693 1.884) 2.047 5.036 ( 0.319 -0.552 -1.660) 1.778 5.057 ( -0.455 0.787 1.125) 1.446 5.135 ( 1.333 -2.309 0.054) 2.667 5.188 ( -0.687 1.190 -3.460) 3.723 5.576 ( -0.644 1.116 2.422) 2.743 5.616 ( 0.333 -0.577 -0.652) 0.932 5.643 ( -1.336 2.314 0.025) 2.672 5.662 ( 1.471 -2.548 -1.065) 3.129 6.381 ( -0.119 0.206 3.787) 3.794 6.445 ( 1.579 -2.736 -2.623) 4.106 6.579 ( -0.474 0.821 1.526) 1.796 6.623 ( -0.220 0.381 -2.233) 2.276 6.635 ( 0.440 -0.762 3.227) 3.345 6.668 ( 0.596 -1.032 1.886) 2.231 6.670 ( 0.049 -0.085 -0.769) 0.776 6.673 ( -0.693 1.200 0.193) 1.399 6.683 ( 0.460 -0.798 -0.496) 1.046 6.738 ( -0.948 1.642 2.031) 2.779 6.772 ( 0.612 -1.059 -1.061) 1.619 6.783 ( -2.056 3.561 -8.408) 9.359 6.896 ( -0.044 0.077 4.301) 4.302 6.927 ( -0.197 0.342 3.964) 3.984 6.999 ( -0.082 0.142 -4.550) 4.553 7.022 ( 0.461 -0.798 -4.031) 4.135 7.060 ( 0.574 -0.995 2.524) 2.774 7.082 ( -0.124 0.215 -0.049) 0.253 7.402 ( 0.087 -0.151 1.878) 1.887 7.414 ( -0.034 0.059 0.646) 0.649 7.431 ( -0.005 0.008 1.241) 1.241 7.445 ( 0.035 -0.061 -1.385) 1.387 7.473 ( 0.359 -0.622 3.043) 3.126 7.560 ( -0.820 1.421 -3.330) 3.713 7.578 ( 0.176 -0.306 0.523) 0.631 7.607 ( 0.010 -0.018 -1.745) 1.745 7.648 ( -0.155 0.268 0.972) 1.020 7.684 ( 0.323 -0.560 -3.978) 4.030 7.800 ( 0.107 -0.185 2.629) 2.637 7.858 ( 0.323 -0.560 -2.815) 2.888 8.076 ( -0.540 0.935 9.331) 9.394 8.230 ( 0.259 -0.449 -4.437) 4.467 8.334 ( 0.585 -1.014 -1.311) 1.758 8.336 ( 0.135 -0.233 -0.680) 0.732 8.348 ( -1.633 2.829 0.146) 3.270 8.374 ( 0.615 -1.065 -1.575) 1.998 8.442 ( -0.087 0.151 0.193) 0.260 8.443 ( 0.075 -0.130 0.062) 0.162 8.453 ( -0.092 0.159 0.248) 0.309 8.456 ( 0.186 -0.323 0.068) 0.379 8.516 ( -0.136 0.235 0.467) 0.541 8.523 ( 0.184 -0.318 -0.058) 0.372 8.725 ( 0.201 -0.349 3.857) 3.878 8.798 ( -0.093 0.161 -3.110) 3.116 9.455 ( 0.215 -0.372 3.415) 3.442 9.463 ( -0.032 0.055 2.458) 2.459 9.554 ( -0.101 0.175 -3.273) 3.280 9.563 ( -0.117 0.203 -3.992) 3.999 10.135 ( 0.145 -0.251 4.395) 4.404 10.150 ( 0.046 -0.080 5.895) 5.896 10.198 ( -0.163 0.283 0.276) 0.427 10.210 ( -0.050 0.086 1.187) 1.191 10.226 ( -0.010 0.018 -0.222) 0.223 10.267 ( -0.051 0.089 -4.902) 4.903 10.308 ( 0.125 -0.217 2.947) 2.958 10.384 ( 0.344 -0.597 -1.471) 1.624 10.420 ( -0.434 0.752 1.893) 2.082 10.472 ( 0.517 -0.896 -3.217) 3.380 10.505 ( 0.283 -0.491 -1.179) 1.308 10.535 ( -0.658 1.140 -5.644) 5.796 10.663 ( -0.603 1.045 1.994) 2.330 10.726 ( 0.971 -1.682 -4.227) 4.652 11.081 ( 0.235 -0.407 2.951) 2.989 11.094 ( -0.596 1.033 5.409) 5.539 11.114 ( -0.293 0.508 1.457) 1.571 11.198 ( -0.063 0.110 -3.924) 3.926 11.230 ( 0.442 -0.765 0.838) 1.217 11.273 ( -0.098 0.170 -2.509) 2.516 ======================= Grid point 51 (12/17) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.242 ( -0.877 -1.518 5.305) 5.587 0.305 ( -1.047 -1.814 -1.330) 2.481 0.619 ( 6.254 10.833 4.984) 13.465 0.808 ( 6.294 10.902 7.543) 14.675 0.870 ( 2.933 5.081 -4.318) 7.284 0.921 ( 0.878 1.520 0.310) 1.782 1.046 ( 0.106 0.183 -0.085) 0.228 1.065 ( 2.029 3.515 1.138) 4.215 1.125 ( 2.355 4.079 -3.741) 6.015 1.157 ( 5.506 9.536 -7.298) 13.210 1.294 ( 8.287 14.354 12.924) 21.017 1.385 ( 0.746 1.293 -10.056) 10.166 1.395 ( 2.432 4.212 10.458) 11.533 1.601 ( 2.657 4.601 6.978) 8.771 1.619 ( 1.958 3.391 -7.151) 8.153 1.660 ( 1.709 2.961 -7.280) 8.043 1.772 ( -1.421 -2.461 1.458) 3.194 1.926 ( -2.084 -3.610 -3.133) 5.215 2.272 ( -2.623 -4.543 -1.122) 5.365 2.312 ( -1.079 -1.870 -2.643) 3.412 2.345 ( -1.707 -2.956 -0.307) 3.428 2.357 ( -2.000 -3.464 3.540) 5.341 2.395 ( -1.256 -2.176 0.643) 2.593 2.514 ( 2.510 4.348 -0.702) 5.069 2.904 ( -0.019 -0.034 0.637) 0.638 2.920 ( -0.128 -0.222 0.677) 0.723 2.928 ( 0.711 1.232 -0.518) 1.514 2.972 ( 0.566 0.980 2.852) 3.069 3.055 ( -0.210 -0.364 -0.888) 0.983 3.109 ( 0.588 1.019 3.232) 3.439 3.130 ( 1.833 3.176 2.228) 4.291 3.137 ( 0.054 0.094 3.953) 3.955 3.159 ( -0.553 -0.958 -1.369) 1.760 3.179 ( -0.362 -0.627 -4.216) 4.278 3.229 ( 0.098 0.169 -4.225) 4.229 3.254 ( 0.578 1.000 -2.415) 2.677 3.422 ( -1.095 -1.897 4.064) 4.617 3.459 ( -0.671 -1.162 -0.574) 1.459 3.523 ( -1.827 -3.164 -2.292) 4.313 3.537 ( -1.813 -3.140 -2.540) 4.427 3.714 ( -1.487 -2.575 0.508) 3.017 3.724 ( -0.856 -1.483 0.593) 1.813 3.828 ( -1.404 -2.433 -1.193) 3.052 3.834 ( -1.344 -2.328 0.249) 2.700 3.850 ( -0.486 -0.841 -2.661) 2.833 3.851 ( -1.909 -3.307 3.024) 4.871 3.924 ( -0.248 -0.430 1.024) 1.138 3.962 ( -0.319 -0.552 5.117) 5.157 4.018 ( -0.286 -0.496 3.550) 3.596 4.036 ( 0.571 0.988 -0.827) 1.410 4.059 ( -0.131 -0.227 -0.433) 0.506 4.083 ( -1.329 -2.301 1.365) 2.988 4.119 ( 0.102 0.176 -3.724) 3.730 4.122 ( -0.564 -0.978 0.981) 1.496 4.125 ( -0.455 -0.788 0.089) 0.914 4.151 ( -0.650 -1.127 -2.347) 2.683 4.214 ( -0.438 -0.758 -1.827) 2.026 4.223 ( 1.183 2.050 -0.076) 2.368 4.228 ( -0.941 -1.629 -0.342) 1.912 4.302 ( -0.026 -0.044 2.030) 2.030 4.348 ( 0.478 0.829 2.752) 2.914 4.350 ( 0.974 1.686 -1.805) 2.655 4.441 ( -1.078 -1.867 -0.509) 2.215 4.465 ( -0.362 -0.627 0.976) 1.216 4.483 ( 0.969 1.678 -1.802) 2.646 4.488 ( 0.212 0.368 -0.219) 0.478 4.509 ( -0.303 -0.526 -5.112) 5.148 4.513 ( -0.870 -1.507 2.543) 3.082 4.594 ( 1.058 1.832 -0.997) 2.339 4.677 ( 1.292 2.238 3.821) 4.613 4.794 ( 0.471 0.816 -0.753) 1.206 4.809 ( 0.777 1.346 -1.155) 1.936 4.836 ( -0.317 -0.549 -1.469) 1.600 4.872 ( -0.408 -0.707 3.974) 4.057 4.905 ( -0.325 -0.564 -2.845) 2.919 4.918 ( 0.008 0.013 2.714) 2.714 4.963 ( -0.633 -1.097 -3.067) 3.318 4.976 ( 0.178 0.308 4.305) 4.320 4.983 ( 0.318 0.551 -3.190) 3.252 4.985 ( -0.062 -0.107 0.564) 0.577 5.006 ( -0.307 -0.533 -1.213) 1.360 5.068 ( 0.351 0.607 -1.048) 1.261 5.118 ( -0.209 -0.361 3.447) 3.472 5.139 ( 2.061 3.570 0.112) 4.124 5.511 ( 2.269 3.930 -0.681) 4.589 5.549 ( -0.456 -0.790 -4.082) 4.183 5.645 ( 0.705 1.221 1.879) 2.349 5.699 ( 0.158 0.273 0.884) 0.938 6.411 ( -1.119 -1.937 -1.411) 2.645 6.431 ( -1.374 -2.380 5.577) 6.218 6.550 ( 1.989 3.444 2.039) 4.469 6.577 ( 0.593 1.028 1.759) 2.122 6.659 ( -0.124 -0.216 0.673) 0.717 6.675 ( -0.220 -0.381 -0.762) 0.880 6.685 ( -1.287 -2.229 -1.780) 3.129 6.691 ( -0.117 -0.202 -1.523) 1.541 6.742 ( -0.992 -1.717 -0.364) 2.016 6.777 ( -0.457 -0.792 -0.460) 1.023 6.778 ( -0.819 -1.419 0.613) 1.749 6.804 ( 1.303 2.257 -5.011) 5.648 6.867 ( 0.522 0.905 1.567) 1.884 6.955 ( 0.107 0.185 3.254) 3.261 6.978 ( 0.293 0.507 -3.221) 3.274 7.014 ( -0.250 -0.433 -3.072) 3.113 7.076 ( -2.020 -3.499 3.062) 5.070 7.143 ( -2.014 -3.489 -1.228) 4.212 7.399 ( 0.485 0.841 1.019) 1.408 7.403 ( 0.512 0.888 0.973) 1.413 7.424 ( 1.492 2.585 -1.086) 3.176 7.425 ( 0.619 1.072 -1.081) 1.644 7.438 ( 0.819 1.419 -0.093) 1.641 7.475 ( 0.789 1.367 0.263) 1.601 7.598 ( -0.379 -0.657 0.460) 0.887 7.608 ( -0.356 -0.616 -0.464) 0.849 7.680 ( -1.716 -2.973 2.741) 4.393 7.809 ( -1.617 -2.800 -2.789) 4.270 7.820 ( -1.154 -1.999 2.127) 3.138 7.824 ( -0.728 -1.261 -3.056) 3.385 8.165 ( -0.464 -0.803 1.904) 2.118 8.167 ( 1.724 2.987 1.202) 3.652 8.272 ( 0.658 1.140 2.790) 3.084 8.333 ( 0.262 0.454 -0.927) 1.065 8.343 ( 0.547 0.948 -1.985) 2.267 8.365 ( 0.791 1.370 -1.697) 2.320 8.446 ( -0.252 -0.437 0.672) 0.840 8.454 ( -0.329 -0.569 0.038) 0.659 8.459 ( -0.267 -0.463 -0.150) 0.556 8.462 ( -0.140 -0.242 0.252) 0.376 8.520 ( -0.030 -0.053 -0.088) 0.107 8.527 ( -0.234 -0.406 0.270) 0.541 8.737 ( -0.367 -0.636 0.359) 0.817 8.757 ( 0.895 1.550 -0.808) 1.964 9.443 ( 0.204 0.353 3.394) 3.418 9.457 ( 0.446 0.772 3.253) 3.373 9.530 ( 0.597 1.034 -3.887) 4.066 9.543 ( 0.536 0.929 -4.018) 4.159 10.132 ( 0.194 0.336 4.222) 4.240 10.144 ( 0.154 0.267 5.223) 5.232 10.210 ( 0.625 1.083 -2.458) 2.758 10.238 ( 0.524 0.908 -0.863) 1.358 10.253 ( -1.198 -2.075 2.398) 3.390 10.273 ( -1.051 -1.821 -0.348) 2.131 10.309 ( -0.353 -0.611 3.798) 3.863 10.396 ( 1.564 2.709 2.319) 3.894 10.426 ( -1.233 -2.136 0.391) 2.497 10.437 ( 0.898 1.555 -2.727) 3.265 10.491 ( 1.989 3.446 -4.974) 6.369 10.511 ( -0.787 -1.363 -4.222) 4.506 10.638 ( -0.341 -0.590 0.787) 1.041 10.672 ( 0.027 0.047 -3.508) 3.509 11.101 ( -0.773 -1.338 3.392) 3.727 11.154 ( 0.255 0.441 3.215) 3.255 11.186 ( -0.240 -0.415 -2.674) 2.716 11.189 ( -1.420 -2.460 3.417) 4.444 11.229 ( 0.385 0.667 -2.705) 2.813 11.261 ( -0.878 -1.520 -2.388) 2.963 ======================= Grid point 52 (13/17) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.233 ( 0.277 0.186 2.575) 2.597 0.269 ( -0.897 -1.128 -0.822) 1.660 0.812 ( 2.432 7.016 2.298) 7.773 0.921 ( -0.337 2.682 -0.916) 2.854 0.947 ( 1.069 0.053 1.147) 1.569 1.014 ( 0.485 1.531 -2.792) 3.221 1.036 ( 2.002 5.347 5.249) 7.755 1.169 ( 1.154 2.106 -1.230) 2.698 1.174 ( 0.947 6.837 0.871) 6.957 1.308 ( -0.841 6.128 -7.510) 9.729 1.423 ( 1.436 2.308 7.139) 7.639 1.499 ( 3.605 1.250 2.521) 4.573 1.515 ( 3.193 1.298 1.842) 3.908 1.562 ( -1.172 -3.041 3.764) 4.979 1.687 ( 1.818 -0.236 -4.692) 5.037 1.727 ( 5.018 0.266 -4.794) 6.945 1.797 ( 0.292 0.010 -3.858) 3.869 1.894 ( -0.310 3.566 4.079) 5.427 2.168 ( -2.828 -2.491 -2.149) 4.338 2.195 ( -6.176 -1.378 -1.844) 6.591 2.304 ( 1.460 -3.290 -1.013) 3.739 2.329 ( 0.283 -1.840 2.095) 2.803 2.355 ( 1.651 -6.020 -1.398) 6.397 2.590 ( -0.309 4.689 3.361) 5.778 2.909 ( 0.402 0.178 0.793) 0.907 2.917 ( -0.175 0.271 0.230) 0.396 2.950 ( 0.133 -0.274 1.522) 1.552 2.968 ( 0.378 -0.900 3.199) 3.345 3.080 ( -0.228 3.725 -1.002) 3.864 3.108 ( -0.354 -0.282 -0.357) 0.577 3.123 ( -1.705 1.580 -2.160) 3.173 3.154 ( 0.410 -0.189 0.563) 0.722 3.165 ( -0.480 0.496 -2.093) 2.204 3.210 ( 1.449 0.024 -1.176) 1.866 3.241 ( 1.968 1.362 -0.725) 2.501 3.287 ( 0.710 1.000 -0.499) 1.324 3.371 ( -1.655 -0.826 3.900) 4.316 3.440 ( 0.140 -1.659 0.438) 1.722 3.460 ( -1.692 -2.135 -3.045) 4.085 3.480 ( -0.833 -2.251 -3.049) 3.880 3.672 ( -0.465 -1.436 -0.007) 1.510 3.691 ( -1.020 -0.287 0.692) 1.265 3.772 ( -1.308 -1.672 0.560) 2.195 3.800 ( 0.224 -2.108 1.780) 2.769 3.804 ( 0.894 -3.579 -0.486) 3.721 3.878 ( 1.414 2.709 -1.617) 3.457 3.918 ( -1.151 1.423 0.078) 1.832 3.937 ( -2.886 1.555 3.549) 4.832 4.011 ( 0.942 -1.773 2.831) 3.471 4.037 ( -0.677 0.589 0.844) 1.232 4.045 ( -0.758 -0.196 0.863) 1.165 4.066 ( -0.917 -0.190 1.397) 1.682 4.085 ( 0.491 -0.226 -0.750) 0.925 4.114 ( 1.743 -2.892 -1.242) 3.598 4.128 ( -0.987 -0.041 -3.142) 3.294 4.130 ( -0.471 0.534 -3.464) 3.536 4.179 ( -1.346 -1.328 -1.052) 2.164 4.206 ( -0.177 -0.850 0.249) 0.903 4.255 ( 0.298 -0.369 -0.263) 0.543 4.295 ( -0.820 2.008 1.883) 2.872 4.366 ( 0.335 0.578 3.191) 3.260 4.383 ( 1.219 0.052 -1.702) 2.095 4.409 ( -0.759 0.095 -0.532) 0.932 4.444 ( -1.347 0.564 1.336) 1.979 4.476 ( -0.464 0.504 -0.470) 0.831 4.493 ( -0.055 -1.075 -1.578) 1.910 4.508 ( 1.854 -1.771 -0.345) 2.587 4.530 ( 1.634 -1.962 -0.852) 2.692 4.639 ( 1.459 1.773 0.874) 2.457 4.689 ( -1.407 0.935 2.618) 3.116 4.813 ( 0.237 1.104 -0.366) 1.187 4.821 ( -0.282 0.956 0.370) 1.063 4.839 ( 0.185 1.146 -0.663) 1.336 4.861 ( -1.417 0.506 0.668) 1.646 4.893 ( -0.139 -0.010 -1.825) 1.831 4.923 ( -0.928 1.104 0.447) 1.510 4.933 ( -0.373 0.115 0.625) 0.737 4.969 ( -1.166 0.380 -0.095) 1.230 4.989 ( 1.623 -2.204 1.420) 3.083 4.999 ( 1.153 -1.198 -0.695) 1.802 5.006 ( 1.188 -1.572 -2.119) 2.894 5.068 ( -0.433 -0.219 2.887) 2.928 5.102 ( 0.146 -1.125 -0.847) 1.415 5.213 ( 0.875 3.165 -1.216) 3.501 5.564 ( 2.272 0.653 -0.891) 2.526 5.605 ( 1.783 3.613 -0.681) 4.086 5.631 ( -0.786 -2.390 -1.199) 2.787 5.693 ( -1.412 0.510 2.287) 2.735 6.380 ( -0.259 -1.302 2.977) 3.260 6.392 ( 0.230 -2.430 1.129) 2.690 6.598 ( 0.180 1.941 1.397) 2.398 6.610 ( 1.258 0.711 1.008) 1.762 6.640 ( -1.300 -1.072 -2.283) 2.837 6.657 ( 0.060 -0.183 0.500) 0.536 6.668 ( -0.107 -0.379 -0.799) 0.891 6.688 ( -0.645 0.769 -0.642) 1.191 6.707 ( -1.087 -0.286 -0.510) 1.234 6.743 ( 0.033 -1.461 -0.495) 1.543 6.761 ( -0.513 -0.708 0.016) 0.875 6.854 ( -0.240 3.252 -5.363) 6.277 6.883 ( 0.586 0.817 2.519) 2.712 6.937 ( -1.343 -1.016 2.928) 3.378 6.996 ( 0.983 -0.356 -3.918) 4.055 6.999 ( -0.088 -0.285 -2.293) 2.312 7.031 ( 0.319 -2.862 2.625) 3.896 7.086 ( -1.004 -1.312 0.209) 1.665 7.412 ( -0.123 0.934 1.018) 1.387 7.418 ( 0.100 0.734 0.842) 1.121 7.443 ( 0.197 0.446 -1.129) 1.230 7.446 ( 0.047 0.708 -1.107) 1.315 7.474 ( -0.727 2.634 3.379) 4.345 7.545 ( 4.327 1.554 -0.540) 4.629 7.590 ( -0.024 0.294 -0.393) 0.491 7.601 ( -0.134 0.284 -0.918) 0.970 7.642 ( 0.035 -1.040 1.513) 1.837 7.708 ( -4.736 -3.406 -2.926) 6.526 7.776 ( -0.366 -2.122 2.921) 3.629 7.816 ( 1.586 -3.015 -3.015) 4.550 8.149 ( -2.661 3.890 5.552) 7.282 8.225 ( 1.409 0.836 -2.735) 3.188 8.303 ( 1.474 0.307 1.892) 2.418 8.328 ( 0.045 -1.363 -2.131) 2.530 8.361 ( 0.326 0.566 -1.928) 2.036 8.386 ( -0.169 1.004 -0.837) 1.318 8.442 ( 0.077 -0.093 0.611) 0.623 8.444 ( -0.211 -0.229 0.112) 0.331 8.452 ( -0.115 -0.084 -0.058) 0.154 8.456 ( -0.249 -0.157 0.373) 0.475 8.518 ( -0.058 -0.126 -0.185) 0.231 8.519 ( -0.138 -0.261 0.290) 0.414 8.730 ( -0.453 0.643 2.255) 2.389 8.783 ( 1.101 -0.456 -1.963) 2.296 9.452 ( 0.186 0.393 3.334) 3.363 9.466 ( -0.033 0.220 3.050) 3.059 9.550 ( 0.549 0.367 -3.655) 3.714 9.558 ( 0.476 -0.008 -4.133) 4.160 10.137 ( -0.071 0.389 4.598) 4.615 10.147 ( 0.134 -0.056 5.570) 5.572 10.208 ( -0.819 -0.956 3.516) 3.735 10.225 ( -0.151 0.965 -1.670) 1.934 10.239 ( -1.335 0.268 -1.240) 1.842 10.264 ( 0.556 0.188 -4.382) 4.421 10.306 ( 0.039 0.075 3.570) 3.571 10.377 ( -0.727 -1.653 -1.326) 2.240 10.452 ( 0.118 3.741 1.974) 4.231 10.473 ( -0.126 1.634 -3.173) 3.571 10.494 ( 0.582 -0.324 -2.343) 2.436 10.549 ( 0.606 1.394 -5.015) 5.240 10.637 ( 1.591 -1.902 2.507) 3.526 10.659 ( 1.196 -3.955 -3.457) 5.387 11.085 ( 0.227 0.398 3.441) 3.471 11.122 ( -3.180 -0.111 3.765) 4.930 11.162 ( -0.851 2.101 1.602) 2.776 11.194 ( 1.533 -1.787 -0.415) 2.390 11.213 ( -1.724 -0.035 -3.229) 3.661 11.256 ( 1.307 -1.254 -2.222) 2.866 ======================= Grid point 58 (14/17) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 17 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.246 ( -0.495 -0.857 0.683) 1.202 0.246 ( 0.495 0.857 0.683) 1.202 0.921 ( -1.496 -2.591 0.280) 3.004 0.921 ( 1.496 2.591 0.280) 3.004 0.947 ( -0.000 -0.000 0.892) 0.892 1.005 ( -0.000 -0.000 0.343) 0.343 1.138 ( -0.000 -0.000 4.543) 4.543 1.175 ( -0.000 -0.000 3.632) 3.632 1.365 ( -3.784 -6.554 -3.123) 8.187 1.365 ( 3.784 6.554 -3.123) 8.187 1.437 ( -1.382 -2.394 5.611) 6.255 1.437 ( 1.382 2.394 5.611) 6.255 1.530 ( -0.803 -1.390 0.575) 1.705 1.530 ( 0.803 1.390 0.575) 1.705 1.687 ( -0.000 -0.000 -12.687) 12.687 1.750 ( -1.545 -2.677 -4.724) 5.645 1.750 ( 1.545 2.677 -4.724) 5.645 1.962 ( 0.000 0.000 12.956) 12.956 2.170 ( -0.000 -0.000 -12.013) 12.013 2.193 ( -0.539 -0.933 -0.166) 1.090 2.193 ( 0.539 0.933 -0.166) 1.090 2.304 ( -0.014 -0.024 1.762) 1.762 2.304 ( 0.014 0.024 1.762) 1.762 2.644 ( -0.000 -0.000 6.249) 6.249 2.916 ( -0.275 -0.477 0.696) 0.887 2.916 ( 0.275 0.477 0.696) 0.887 2.953 ( -0.359 -0.621 2.604) 2.701 2.953 ( 0.359 0.621 2.604) 2.701 3.101 ( -0.000 -0.000 -3.034) 3.034 3.135 ( -0.413 -0.715 -4.023) 4.107 3.135 ( 0.413 0.715 -4.023) 4.107 3.143 ( -0.000 -0.000 1.490) 1.490 3.198 ( -0.788 -1.365 0.282) 1.601 3.198 ( 0.788 1.365 0.282) 1.601 3.258 ( -0.000 -0.000 -0.861) 0.861 3.319 ( -0.000 -0.000 -0.043) 0.043 3.371 ( -1.280 -2.217 2.686) 3.711 3.371 ( 1.280 2.217 2.686) 3.711 3.449 ( -0.269 -0.465 -3.492) 3.533 3.449 ( 0.269 0.465 -3.492) 3.533 3.655 ( -0.000 -0.000 -0.068) 0.068 3.695 ( 0.000 0.000 1.076) 1.076 3.761 ( -0.379 -0.656 0.500) 0.908 3.761 ( 0.379 0.656 0.500) 0.908 3.766 ( -0.000 -0.000 0.567) 0.567 3.924 ( -0.000 -0.000 -0.985) 0.985 3.948 ( -0.835 -1.446 2.548) 3.046 3.948 ( 0.835 1.446 2.548) 3.046 3.971 ( -0.000 -0.000 2.552) 2.552 4.045 ( -0.181 -0.313 0.606) 0.706 4.045 ( 0.181 0.313 0.606) 0.706 4.087 ( -0.000 -0.000 -2.051) 2.051 4.103 ( -1.061 -1.837 -2.078) 2.970 4.103 ( 1.061 1.837 -2.078) 2.970 4.112 ( -1.541 -2.670 0.094) 3.084 4.112 ( 1.541 2.670 0.094) 3.084 4.139 ( -0.000 -0.000 -3.737) 3.737 4.219 ( -0.981 -1.698 -0.222) 1.974 4.219 ( 0.981 1.698 -0.222) 1.974 4.321 ( -0.000 -0.000 2.112) 2.112 4.377 ( -0.000 -0.000 3.659) 3.659 4.384 ( -0.000 -0.000 -1.785) 1.785 4.431 ( -0.964 -1.669 -1.728) 2.589 4.431 ( 0.964 1.669 -1.728) 2.589 4.470 ( -0.527 -0.913 -0.557) 1.192 4.470 ( 0.527 0.913 -0.557) 1.192 4.506 ( -0.517 -0.896 0.444) 1.126 4.506 ( 0.517 0.896 0.444) 1.126 4.680 ( -0.787 -1.364 2.868) 3.272 4.680 ( 0.787 1.364 2.868) 3.272 4.829 ( 0.000 0.000 -2.374) 2.374 4.850 ( -0.000 -0.000 3.770) 3.770 4.852 ( -0.168 -0.291 0.333) 0.473 4.852 ( 0.168 0.291 0.333) 0.473 4.926 ( -1.467 -2.540 -0.948) 3.083 4.926 ( 1.467 2.540 -0.948) 3.083 4.927 ( 0.000 0.000 -3.509) 3.509 4.958 ( -0.739 -1.279 2.144) 2.604 4.958 ( 0.739 1.279 2.144) 2.604 4.985 ( -0.077 -0.133 -2.338) 2.343 4.985 ( 0.077 0.133 -2.338) 2.343 5.062 ( -0.000 -0.000 5.520) 5.520 5.091 ( -0.000 -0.000 -3.813) 3.813 5.257 ( -0.000 -0.000 -0.479) 0.479 5.582 ( -0.700 -1.212 -1.473) 2.032 5.582 ( 0.700 1.212 -1.473) 2.032 5.676 ( -1.108 -1.920 1.257) 2.548 5.676 ( 1.108 1.920 1.257) 2.548 6.364 ( -0.054 -0.093 2.331) 2.334 6.364 ( 0.054 0.093 2.331) 2.334 6.616 ( -0.000 -0.000 2.789) 2.789 6.623 ( -0.248 -0.430 -2.389) 2.440 6.623 ( 0.248 0.430 -2.389) 2.440 6.659 ( -0.000 -0.000 0.303) 0.303 6.662 ( -0.000 -0.000 -0.828) 0.828 6.707 ( -0.000 -0.000 -1.968) 1.968 6.715 ( -0.000 -0.000 0.810) 0.810 6.732 ( -0.652 -1.129 -0.420) 1.369 6.732 ( 0.652 1.129 -0.420) 1.369 6.899 ( -0.000 -0.000 -5.664) 5.664 6.905 ( -0.825 -1.429 4.055) 4.378 6.905 ( 0.825 1.429 4.055) 4.378 6.988 ( -0.007 -0.012 -3.941) 3.941 6.988 ( 0.007 0.012 -3.941) 3.941 7.001 ( -0.000 -0.000 3.878) 3.878 7.072 ( -0.000 -0.000 0.414) 0.414 7.426 ( -0.116 -0.201 0.984) 1.011 7.426 ( 0.116 0.201 0.984) 1.011 7.448 ( -0.120 -0.207 -1.064) 1.091 7.448 ( 0.120 0.207 -1.064) 1.091 7.549 ( 0.000 0.000 -1.172) 1.172 7.572 ( -1.736 -3.007 2.031) 4.023 7.572 ( 1.736 3.007 2.031) 4.023 7.605 ( -0.000 -0.000 -1.271) 1.271 7.632 ( -0.000 -0.000 1.377) 1.377 7.637 ( -0.000 -0.000 0.449) 0.449 7.766 ( -0.556 -0.964 -1.341) 1.743 7.766 ( 0.556 0.964 -1.341) 1.743 8.222 ( -0.992 -1.719 0.529) 2.054 8.222 ( 0.992 1.719 0.529) 2.054 8.302 ( -0.000 -0.000 -1.730) 1.730 8.306 ( -0.000 -0.000 2.063) 2.063 8.380 ( -0.518 -0.897 -1.116) 1.522 8.380 ( 0.518 0.897 -1.116) 1.522 8.442 ( -0.039 -0.068 0.308) 0.318 8.442 ( 0.039 0.068 0.308) 0.318 8.454 ( -0.025 -0.044 0.273) 0.278 8.454 ( 0.025 0.044 0.273) 0.278 8.515 ( -0.000 -0.000 0.626) 0.626 8.518 ( -0.000 -0.000 -0.666) 0.666 8.758 ( -0.852 -1.476 -0.077) 1.706 8.758 ( 0.852 1.476 -0.077) 1.706 9.463 ( -0.231 -0.401 3.337) 3.369 9.463 ( 0.231 0.401 3.337) 3.369 9.555 ( -0.088 -0.152 -4.068) 4.072 9.555 ( 0.088 0.152 -4.068) 4.072 10.145 ( -0.124 -0.214 5.237) 5.243 10.145 ( 0.124 0.214 5.237) 5.243 10.197 ( -0.000 -0.000 3.375) 3.375 10.226 ( -0.000 -0.000 -0.268) 0.268 10.260 ( -0.357 -0.618 -4.120) 4.182 10.260 ( 0.357 0.618 -4.120) 4.182 10.309 ( -0.000 -0.000 4.230) 4.230 10.357 ( -0.000 -0.000 -1.766) 1.766 10.478 ( -0.000 -0.000 -2.454) 2.454 10.536 ( -0.170 -0.294 -0.040) 0.342 10.536 ( 0.170 0.294 -0.040) 0.342 10.563 ( -0.000 -0.000 -4.659) 4.659 10.576 ( -0.044 -0.077 -0.693) 0.699 10.576 ( 0.044 0.077 -0.693) 0.699 11.105 ( -0.000 -0.000 5.205) 5.205 11.137 ( -1.092 -1.892 2.407) 3.250 11.137 ( 1.092 1.892 2.407) 3.250 11.212 ( -0.000 -0.000 -3.305) 3.305 11.219 ( -0.896 -1.552 -1.934) 2.637 11.219 ( 0.896 1.552 -1.934) 2.637 ======================= Grid point 63 (15/17) ======================= q-point: (-0.17 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.242 ( 0.688 -1.191 5.013) 5.198 0.310 ( 1.246 -2.159 -1.599) 2.961 0.733 ( -5.060 8.765 -2.250) 10.368 0.770 ( -5.188 8.985 10.008) 14.416 0.817 ( -4.675 8.097 -2.471) 9.671 0.947 ( -0.744 1.289 -1.259) 1.950 1.039 ( -1.520 2.633 0.937) 3.182 1.071 ( -2.670 4.625 4.526) 7.001 1.104 ( -1.302 2.255 -0.865) 2.743 1.135 ( -6.023 10.433 8.002) 14.462 1.163 ( -3.281 5.683 -9.574) 11.607 1.433 ( -3.422 5.927 8.963) 11.277 1.510 ( -2.581 4.471 6.993) 8.692 1.520 ( -2.390 4.140 -6.554) 8.112 1.640 ( -2.345 4.061 -10.337) 11.351 1.691 ( -3.203 5.548 -2.749) 6.971 1.874 ( -0.737 1.276 2.638) 3.022 1.892 ( 4.076 -7.060 -8.410) 11.713 2.155 ( 2.613 -4.526 2.457) 5.775 2.217 ( 2.915 -5.050 6.487) 8.722 2.394 ( 1.328 -2.300 -0.033) 2.656 2.395 ( 1.383 -2.396 -0.388) 2.794 2.459 ( 1.308 -2.266 -4.889) 5.545 2.511 ( -2.883 4.994 0.110) 5.768 2.893 ( -0.125 0.216 0.720) 0.762 2.941 ( -0.234 0.405 -0.813) 0.938 2.953 ( -0.985 1.706 -1.833) 2.691 2.980 ( -1.235 2.138 2.316) 3.385 3.029 ( 0.725 -1.256 1.002) 1.763 3.071 ( 0.573 -0.993 5.729) 5.842 3.115 ( -0.963 1.668 3.154) 3.696 3.166 ( 0.501 -0.868 -2.068) 2.298 3.176 ( 0.473 -0.820 0.929) 1.327 3.177 ( -0.612 1.060 -2.441) 2.730 3.232 ( -0.434 0.752 -4.121) 4.212 3.240 ( -0.612 1.060 -2.337) 2.638 3.403 ( 1.373 -2.378 4.100) 4.934 3.465 ( 0.598 -1.036 0.108) 1.201 3.527 ( 2.181 -3.777 -1.861) 4.742 3.528 ( 1.588 -2.750 -2.302) 3.922 3.717 ( 1.313 -2.275 0.528) 2.679 3.720 ( 1.343 -2.325 0.613) 2.754 3.804 ( 0.754 -1.306 0.788) 1.702 3.842 ( 0.512 -0.887 -0.957) 1.402 3.846 ( 1.273 -2.204 -0.993) 2.732 3.889 ( 1.506 -2.608 -0.487) 3.051 3.920 ( 0.702 -1.216 2.256) 2.657 4.009 ( 0.427 -0.739 2.348) 2.498 4.022 ( -0.940 1.628 2.182) 2.880 4.041 ( -0.483 0.837 3.258) 3.399 4.048 ( 0.338 -0.585 -2.284) 2.382 4.101 ( 0.293 -0.507 -3.544) 3.592 4.110 ( 0.809 -1.401 -2.548) 3.019 4.124 ( 1.891 -3.275 0.877) 3.881 4.133 ( 1.366 -2.365 0.256) 2.743 4.137 ( 0.002 -0.004 -0.084) 0.084 4.176 ( 0.437 -0.756 -0.992) 1.322 4.211 ( -0.093 0.162 0.048) 0.193 4.240 ( 0.831 -1.439 -0.638) 1.779 4.294 ( 0.141 -0.243 3.838) 3.848 4.314 ( -0.886 1.535 1.674) 2.438 4.384 ( -1.031 1.786 -0.121) 2.066 4.427 ( -1.125 1.949 -1.340) 2.619 4.435 ( 0.733 -1.269 0.005) 1.465 4.487 ( -0.088 0.152 -0.576) 0.603 4.502 ( -0.171 0.296 -1.459) 1.499 4.507 ( -0.270 0.467 -2.054) 2.124 4.554 ( 0.691 -1.197 -0.552) 1.488 4.574 ( -1.600 2.772 1.313) 3.459 4.727 ( -0.916 1.587 -0.727) 1.971 4.782 ( -1.247 2.160 -0.085) 2.496 4.796 ( -0.293 0.507 -0.078) 0.591 4.832 ( 1.284 -2.224 -0.225) 2.578 4.851 ( 0.059 -0.103 1.472) 1.476 4.902 ( 0.372 -0.645 2.437) 2.548 4.909 ( 0.640 -1.108 1.622) 2.066 4.939 ( 0.048 -0.083 -0.375) 0.387 4.970 ( 0.698 -1.209 0.876) 1.648 4.983 ( -0.306 0.530 -2.289) 2.369 5.011 ( 0.308 -0.534 0.100) 0.624 5.026 ( -0.171 0.295 -1.553) 1.590 5.057 ( -0.335 0.579 -1.178) 1.355 5.133 ( -1.480 2.563 0.700) 3.041 5.148 ( -1.140 1.975 1.160) 2.558 5.514 ( -1.595 2.762 -1.475) 3.514 5.557 ( -0.185 0.320 -4.514) 4.529 5.638 ( 0.042 -0.073 2.723) 2.725 5.692 ( -0.724 1.254 1.401) 2.015 6.399 ( 0.670 -1.161 0.452) 1.415 6.506 ( 0.699 -1.210 -0.027) 1.398 6.586 ( -0.236 0.409 3.586) 3.617 6.606 ( -0.777 1.345 -0.241) 1.572 6.648 ( 0.496 -0.859 0.954) 1.376 6.653 ( -0.306 0.530 -4.283) 4.327 6.672 ( -0.774 1.341 1.922) 2.468 6.676 ( 0.176 -0.305 -0.730) 0.811 6.714 ( 0.393 -0.680 -1.148) 1.391 6.752 ( 0.422 -0.731 -0.994) 1.305 6.768 ( 1.575 -2.729 -0.232) 3.159 6.783 ( 0.691 -1.197 0.121) 1.387 6.882 ( 0.328 -0.568 5.029) 5.072 6.889 ( -0.522 0.905 4.315) 4.440 6.961 ( 0.077 -0.134 -5.555) 5.557 7.038 ( -0.494 0.856 -0.448) 1.085 7.125 ( 1.305 -2.260 0.676) 2.696 7.136 ( 2.331 -4.037 -2.297) 5.196 7.397 ( -0.527 0.913 0.886) 1.376 7.398 ( -0.575 0.995 0.949) 1.491 7.431 ( -0.560 0.970 -1.297) 1.714 7.431 ( -0.604 1.047 -1.000) 1.569 7.465 ( -0.354 0.614 -2.335) 2.440 7.475 ( -2.649 4.587 0.278) 5.304 7.599 ( 0.418 -0.724 0.525) 0.987 7.601 ( 0.652 -1.129 0.213) 1.321 7.716 ( 1.827 -3.164 4.931) 6.137 7.745 ( 2.421 -4.194 -3.045) 5.721 7.779 ( 0.286 -0.496 0.472) 0.742 7.870 ( 0.639 -1.107 -1.754) 2.170 8.180 ( -1.743 3.019 0.771) 3.571 8.188 ( 0.560 -0.970 -0.142) 1.129 8.254 ( 0.141 -0.245 4.362) 4.371 8.313 ( -0.994 1.721 0.541) 2.060 8.337 ( -0.241 0.417 -3.477) 3.510 8.373 ( -0.883 1.530 -0.722) 1.908 8.451 ( 0.241 -0.418 0.469) 0.673 8.453 ( 0.279 -0.483 -0.031) 0.558 8.456 ( 0.237 -0.410 0.062) 0.477 8.465 ( 0.123 -0.212 0.034) 0.247 8.519 ( 0.406 -0.704 0.038) 0.814 8.529 ( -0.052 0.090 0.089) 0.137 8.746 ( 0.156 -0.270 0.353) 0.471 8.754 ( -0.800 1.385 -1.140) 1.964 9.451 ( -0.465 0.805 2.876) 3.022 9.458 ( -0.359 0.622 3.919) 3.984 9.531 ( -0.418 0.723 -4.172) 4.255 9.534 ( -0.458 0.793 -3.979) 4.083 10.135 ( -0.259 0.448 4.549) 4.578 10.145 ( -0.246 0.427 5.034) 5.058 10.206 ( -0.596 1.033 -2.368) 2.651 10.236 ( 0.034 -0.059 -0.418) 0.423 10.247 ( 0.808 -1.399 0.846) 1.823 10.273 ( 1.151 -1.993 -0.091) 2.303 10.332 ( 0.385 -0.666 4.997) 5.056 10.378 ( -1.321 2.288 1.666) 3.124 10.431 ( -0.705 1.221 2.456) 2.832 10.456 ( -0.243 0.421 -4.835) 4.860 10.462 ( -0.382 0.662 -5.446) 5.499 10.522 ( 0.357 -0.618 -3.755) 3.823 10.638 ( 0.464 -0.803 0.116) 0.935 10.691 ( -0.732 1.268 -4.524) 4.755 11.097 ( 0.582 -1.007 4.190) 4.349 11.113 ( 0.728 -1.261 3.084) 3.410 11.189 ( 1.078 -1.867 2.686) 3.444 11.205 ( -0.313 0.542 -1.404) 1.537 11.239 ( -0.235 0.407 -1.888) 1.945 11.255 ( 1.025 -1.775 -2.807) 3.476 ======================= Grid point 70 (16/17) ======================= q-point: (-0.33 0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.236 ( -0.378 0.248 2.498) 2.538 0.269 ( 1.102 -1.183 -0.988) 1.894 0.869 ( -2.141 4.408 -1.468) 5.116 0.891 ( 0.323 5.620 2.071) 5.998 0.961 ( -2.690 1.158 0.589) 2.987 0.969 ( -0.876 0.412 0.504) 1.091 1.072 ( 2.058 6.548 1.687) 7.068 1.125 ( 1.556 3.253 -0.791) 3.692 1.170 ( -1.154 6.047 3.932) 7.305 1.274 ( -3.880 2.256 -3.108) 5.459 1.419 ( -12.477 3.230 1.403) 12.965 1.506 ( 1.214 0.543 1.945) 2.356 1.554 ( 1.131 1.051 3.570) 3.890 1.570 ( -1.433 2.601 2.397) 3.817 1.708 ( 1.814 -4.259 -4.643) 6.557 1.743 ( -1.908 -4.771 -7.712) 9.267 1.772 ( -0.713 1.088 -1.937) 2.333 1.884 ( 4.559 4.540 4.807) 8.032 2.143 ( -2.063 3.677 -4.562) 6.212 2.182 ( -4.988 -3.082 3.211) 6.685 2.305 ( 4.340 -4.662 -0.569) 6.395 2.324 ( 3.661 -2.013 0.923) 4.278 2.406 ( -0.997 -4.988 -4.086) 6.524 2.599 ( -0.278 4.901 2.893) 5.698 2.903 ( -0.216 0.727 0.600) 0.967 2.939 ( 0.304 -0.047 -1.817) 1.843 2.975 ( 0.359 -0.796 4.570) 4.653 2.998 ( -1.602 1.702 -1.518) 2.788 3.032 ( 1.290 0.053 3.301) 3.545 3.078 ( -1.532 1.856 1.047) 2.625 3.101 ( 2.815 0.623 -2.940) 4.118 3.148 ( 0.502 -1.646 -2.139) 2.745 3.164 ( -0.054 0.536 1.791) 1.870 3.212 ( -1.653 -0.455 -0.989) 1.979 3.260 ( -1.316 1.374 -2.445) 3.098 3.287 ( -1.543 1.930 -0.440) 2.510 3.361 ( 0.898 -0.586 4.611) 4.734 3.432 ( 0.782 -3.049 1.615) 3.538 3.451 ( 1.772 -1.211 -3.680) 4.260 3.483 ( 0.368 -2.446 -2.396) 3.444 3.666 ( 0.917 -1.745 0.520) 2.038 3.683 ( 0.634 -0.720 0.993) 1.381 3.799 ( -0.556 -0.528 -0.940) 1.213 3.816 ( 0.510 -0.999 -1.921) 2.224 3.831 ( 0.764 0.512 1.300) 1.592 3.845 ( -0.151 -2.059 -1.070) 2.326 3.891 ( 1.572 0.674 2.621) 3.130 4.010 ( 0.893 1.710 2.354) 3.044 4.016 ( 0.663 0.335 -1.550) 1.719 4.045 ( 0.808 0.213 2.323) 2.469 4.050 ( 0.368 0.482 2.810) 2.874 4.060 ( 1.280 -1.459 0.711) 2.067 4.086 ( -0.388 0.154 -0.449) 0.613 4.098 ( -1.085 -2.538 -2.156) 3.502 4.102 ( -0.540 -1.263 -4.467) 4.673 4.139 ( -0.111 -0.516 -0.797) 0.956 4.149 ( 0.681 -0.841 -1.044) 1.504 4.209 ( 0.639 -1.792 -0.464) 1.958 4.223 ( -0.571 -0.729 2.338) 2.515 4.285 ( 1.652 2.324 2.910) 4.074 4.344 ( -1.038 0.276 1.963) 2.238 4.409 ( 0.353 -0.288 -0.751) 0.878 4.414 ( -0.291 0.543 -0.403) 0.737 4.448 ( -0.092 -0.431 -0.152) 0.466 4.477 ( 0.382 0.633 -0.842) 1.120 4.509 ( 0.909 1.027 -1.533) 2.057 4.522 ( -1.545 -1.725 -0.984) 2.516 4.548 ( -1.641 -1.787 -2.311) 3.351 4.640 ( -0.864 3.769 1.663) 4.209 4.724 ( 1.577 0.694 -0.328) 1.754 4.802 ( 0.283 -0.654 0.982) 1.213 4.817 ( -0.485 1.799 0.523) 1.935 4.824 ( -0.331 1.235 -0.088) 1.282 4.845 ( 0.892 0.517 -0.173) 1.046 4.891 ( -0.243 -0.983 2.213) 2.434 4.894 ( -0.396 0.158 0.800) 0.907 4.923 ( 1.373 -0.594 -0.110) 1.500 4.947 ( 0.362 -0.737 0.832) 1.169 5.002 ( -1.700 -0.433 -0.398) 1.798 5.016 ( -1.095 -0.307 0.176) 1.151 5.032 ( -0.332 -0.411 -1.904) 1.976 5.046 ( 0.758 -1.560 0.064) 1.735 5.169 ( -0.255 0.919 -2.487) 2.664 5.186 ( -0.054 2.260 0.505) 2.317 5.540 ( -1.839 0.090 -0.363) 1.877 5.597 ( 1.218 -3.658 1.785) 4.248 5.633 ( -2.259 4.201 -1.955) 5.155 5.711 ( 0.953 1.119 0.711) 1.633 6.384 ( 0.505 0.190 1.144) 1.265 6.470 ( 0.543 -1.505 -1.605) 2.266 6.572 ( 0.375 -0.410 1.826) 1.909 6.598 ( -0.523 -1.728 -0.766) 1.961 6.643 ( 0.246 -0.251 1.928) 1.960 6.668 ( 0.212 -0.339 -0.743) 0.844 6.680 ( 0.528 1.224 -1.194) 1.789 6.694 ( 0.918 0.097 1.967) 2.173 6.707 ( -0.228 0.866 1.366) 1.633 6.721 ( -0.556 -0.665 -4.974) 5.048 6.737 ( 0.997 -0.475 -0.274) 1.138 6.781 ( -0.027 0.662 0.575) 0.877 6.883 ( -0.953 -0.333 3.830) 3.960 6.906 ( -0.823 -0.824 3.695) 3.874 6.984 ( -1.585 1.141 -4.866) 5.243 7.040 ( 0.999 -0.184 -2.292) 2.507 7.069 ( 0.652 -1.870 -0.423) 2.025 7.079 ( 1.191 -1.536 0.518) 2.011 7.413 ( -0.015 0.854 0.833) 1.193 7.416 ( -0.160 0.635 0.849) 1.072 7.441 ( 0.295 0.445 -0.253) 0.591 7.445 ( -0.237 0.399 -1.151) 1.241 7.490 ( -0.556 2.698 2.405) 3.657 7.547 ( 0.307 1.130 -1.582) 1.968 7.583 ( 0.057 -0.232 0.648) 0.691 7.593 ( -1.277 -0.107 -0.364) 1.332 7.655 ( 1.509 -1.249 1.075) 2.235 7.681 ( 0.269 -3.021 -0.987) 3.189 7.778 ( -0.441 -0.601 -0.289) 0.799 7.843 ( -0.196 -2.180 -2.727) 3.497 8.130 ( 3.935 2.303 5.851) 7.418 8.236 ( -1.571 -0.143 -2.775) 3.192 8.275 ( -2.006 -1.152 2.469) 3.384 8.338 ( -0.090 0.147 -0.858) 0.875 8.355 ( -0.326 1.898 -2.248) 2.960 8.393 ( 0.171 0.856 -0.752) 1.152 8.442 ( 0.240 -0.177 0.238) 0.381 8.448 ( 0.113 0.252 0.198) 0.339 8.449 ( 0.031 -0.418 0.056) 0.423 8.461 ( 0.190 -0.011 0.005) 0.190 8.510 ( -0.064 -0.393 0.323) 0.512 8.528 ( 0.101 -0.038 -0.235) 0.258 8.740 ( 0.628 0.758 2.226) 2.434 8.779 ( -1.145 -0.515 -2.323) 2.641 9.464 ( -0.067 0.624 2.994) 3.059 9.466 ( 0.130 0.500 3.664) 3.700 9.544 ( -0.549 0.099 -3.920) 3.959 9.550 ( -0.656 -0.392 -4.009) 4.081 10.143 ( -0.033 0.558 4.917) 4.948 10.150 ( -0.031 0.084 5.568) 5.569 10.205 ( 0.761 -0.655 2.917) 3.085 10.221 ( 0.457 1.299 -2.193) 2.589 10.234 ( 1.043 -0.607 -0.349) 1.256 10.259 ( -0.869 0.002 -4.307) 4.393 10.313 ( 0.583 -0.694 2.840) 2.981 10.408 ( 1.081 0.226 -0.970) 1.470 10.422 ( 0.317 2.208 1.222) 2.544 10.496 ( -2.948 -0.167 -5.628) 6.355 10.508 ( 0.186 3.609 -2.926) 4.650 10.514 ( 0.173 0.200 -0.878) 0.917 10.615 ( -0.393 -3.334 0.856) 3.464 10.703 ( -1.509 -2.609 -3.624) 4.713 11.088 ( 0.247 0.578 4.344) 4.389 11.098 ( 0.162 0.593 2.722) 2.790 11.140 ( 2.333 -0.335 3.562) 4.271 11.205 ( 0.978 -0.417 -3.109) 3.286 11.229 ( -0.379 -0.121 -0.430) 0.586 11.253 ( -1.015 -1.114 -2.797) 3.177 ======================= Grid point 76 (17/17) ======================= q-point: (-0.33 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 17 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.248 ( -0.419 -0.726 0.598) 1.030 0.248 ( 0.419 0.726 0.598) 1.030 0.932 ( -0.625 -1.083 -0.532) 1.358 0.932 ( 0.625 1.083 -0.532) 1.358 0.955 ( -0.000 -0.000 0.341) 0.341 0.976 ( 0.000 0.000 2.100) 2.100 1.207 ( -0.000 -0.000 0.162) 0.162 1.232 ( 0.000 0.000 2.143) 2.143 1.239 ( -0.756 -1.310 4.880) 5.109 1.239 ( 0.756 1.310 4.880) 5.109 1.505 ( -1.073 -1.858 0.524) 2.209 1.505 ( 1.073 1.858 0.524) 2.209 1.520 ( 0.000 0.000 -1.003) 1.003 1.594 ( -1.954 -3.385 -1.067) 4.051 1.594 ( 1.954 3.385 -1.067) 4.051 1.739 ( -1.604 -2.779 -5.703) 6.544 1.739 ( 1.604 2.779 -5.703) 6.544 1.976 ( 0.000 0.000 4.433) 4.433 2.177 ( -1.968 -3.408 1.075) 4.080 2.177 ( 1.968 3.408 1.075) 4.080 2.240 ( 0.000 0.000 -12.153) 12.153 2.311 ( -0.827 -1.432 1.141) 2.009 2.311 ( 0.827 1.432 1.141) 2.009 2.653 ( 0.000 0.000 6.090) 6.090 2.924 ( -0.543 -0.941 -0.234) 1.112 2.924 ( 0.543 0.941 -0.234) 1.112 2.984 ( -0.767 -1.329 3.204) 3.552 2.984 ( 0.767 1.329 3.204) 3.552 3.065 ( 0.000 0.000 -0.355) 0.355 3.095 ( -0.207 -0.359 -4.049) 4.070 3.095 ( 0.207 0.359 -4.049) 4.070 3.144 ( 0.000 0.000 0.680) 0.680 3.185 ( -0.610 -1.056 1.626) 2.033 3.185 ( 0.610 1.056 1.626) 2.033 3.280 ( 0.000 0.000 -2.586) 2.586 3.316 ( 0.000 0.000 0.585) 0.585 3.372 ( -0.959 -1.660 2.664) 3.283 3.372 ( 0.959 1.660 2.664) 3.283 3.442 ( -0.371 -0.643 -3.075) 3.163 3.442 ( 0.371 0.643 -3.075) 3.163 3.646 ( 0.000 0.000 0.592) 0.592 3.679 ( 0.000 0.000 1.870) 1.870 3.801 ( -0.000 -0.000 -2.731) 2.731 3.805 ( -0.631 -1.093 -3.119) 3.365 3.805 ( 0.631 1.093 -3.119) 3.365 3.849 ( -0.000 -0.000 4.327) 4.327 3.933 ( -1.778 -3.079 4.258) 5.548 3.933 ( 1.778 3.079 4.258) 5.548 4.054 ( -0.380 -0.658 1.474) 1.658 4.054 ( 0.380 0.658 1.474) 1.658 4.057 ( 0.000 0.000 4.223) 4.223 4.073 ( -0.000 -0.000 -7.143) 7.143 4.076 ( -0.407 -0.705 -0.806) 1.145 4.076 ( 0.407 0.705 -0.806) 1.145 4.125 ( -1.723 -2.984 -2.264) 4.123 4.125 ( 1.723 2.984 -2.264) 4.123 4.131 ( 0.000 0.000 -3.902) 3.902 4.186 ( -0.795 -1.377 2.126) 2.655 4.186 ( 0.795 1.377 2.126) 2.655 4.316 ( 0.000 0.000 3.030) 3.030 4.349 ( 0.000 0.000 1.738) 1.738 4.419 ( 0.000 0.000 -0.607) 0.607 4.422 ( -0.737 -1.277 -0.602) 1.592 4.422 ( 0.737 1.277 -0.602) 1.592 4.490 ( -0.539 -0.933 -1.267) 1.663 4.490 ( 0.539 0.933 -1.267) 1.663 4.527 ( -0.379 -0.656 -1.762) 1.918 4.527 ( 0.379 0.656 -1.762) 1.918 4.706 ( -1.053 -1.824 1.529) 2.603 4.706 ( 1.053 1.824 1.529) 2.603 4.799 ( 0.000 0.000 1.187) 1.187 4.839 ( -0.065 -0.113 0.573) 0.588 4.839 ( 0.065 0.113 0.573) 0.588 4.873 ( -0.458 -0.793 2.580) 2.738 4.873 ( 0.458 0.793 2.580) 2.738 4.888 ( 0.000 0.000 -0.852) 0.852 4.914 ( 0.000 0.000 -1.793) 1.793 4.969 ( -1.459 -2.527 -0.618) 2.983 4.969 ( 1.459 2.527 -0.618) 2.983 5.016 ( -0.000 -0.000 3.159) 3.159 5.021 ( -0.205 -0.354 -2.347) 2.383 5.021 ( 0.205 0.354 -2.347) 2.383 5.169 ( 0.000 0.000 -4.847) 4.847 5.227 ( 0.000 0.000 2.452) 2.452 5.545 ( -0.395 -0.684 0.974) 1.254 5.545 ( 0.395 0.684 0.974) 1.254 5.703 ( -1.004 -1.740 -0.571) 2.089 5.703 ( 1.004 1.740 -0.571) 2.089 6.415 ( -1.330 -2.304 -0.426) 2.695 6.415 ( 1.330 2.304 -0.426) 2.695 6.574 ( -0.319 -0.552 0.249) 0.685 6.574 ( 0.319 0.552 0.249) 0.685 6.638 ( 0.000 0.000 1.730) 1.730 6.658 ( 0.000 0.000 -0.451) 0.451 6.685 ( 0.000 0.000 -0.094) 0.094 6.701 ( 0.000 0.000 2.178) 2.178 6.723 ( -0.401 -0.695 0.281) 0.850 6.723 ( 0.401 0.695 0.281) 0.850 6.728 ( 0.000 0.000 -7.109) 7.109 6.810 ( 0.000 0.000 3.129) 3.129 6.883 ( -0.454 -0.787 3.319) 3.441 6.883 ( 0.454 0.787 3.319) 3.441 7.018 ( -0.911 -1.578 -3.826) 4.238 7.018 ( 0.911 1.578 -3.826) 4.238 7.041 ( 0.000 0.000 -0.905) 0.905 7.063 ( 0.000 0.000 1.623) 1.623 7.424 ( -0.018 -0.031 0.924) 0.924 7.424 ( 0.018 0.031 0.924) 0.924 7.447 ( -0.087 -0.150 -0.769) 0.789 7.447 ( 0.087 0.150 -0.769) 0.789 7.550 ( -0.000 -0.000 -1.377) 1.377 7.563 ( -1.396 -2.418 2.223) 3.569 7.563 ( 1.396 2.418 2.223) 3.569 7.582 ( 0.000 0.000 0.801) 0.801 7.639 ( -0.000 -0.000 0.318) 0.318 7.642 ( 0.000 0.000 0.272) 0.272 7.794 ( -0.965 -1.671 -2.882) 3.468 7.794 ( 0.965 1.671 -2.882) 3.468 8.190 ( -1.523 -2.637 2.338) 3.840 8.190 ( 1.523 2.637 2.338) 3.840 8.275 ( 0.000 0.000 0.897) 0.897 8.337 ( 0.000 0.000 -0.793) 0.793 8.391 ( -0.549 -0.952 -1.494) 1.855 8.391 ( 0.549 0.952 -1.494) 1.855 8.442 ( -0.081 -0.140 0.190) 0.249 8.442 ( 0.081 0.140 0.190) 0.249 8.457 ( -0.187 -0.324 0.094) 0.386 8.457 ( 0.187 0.324 0.094) 0.386 8.506 ( 0.000 0.000 0.380) 0.380 8.526 ( 0.000 0.000 -0.389) 0.389 8.760 ( -0.543 -0.941 -0.223) 1.109 8.760 ( 0.543 0.941 -0.223) 1.109 9.472 ( -0.017 -0.029 3.682) 3.682 9.472 ( 0.017 0.029 3.682) 3.682 9.544 ( -0.000 -0.000 -4.288) 4.288 9.544 ( 0.000 0.000 -4.288) 4.288 10.151 ( -0.064 -0.112 5.414) 5.416 10.151 ( 0.064 0.112 5.414) 5.416 10.197 ( 0.000 0.000 3.206) 3.206 10.225 ( 0.000 0.000 -0.248) 0.248 10.251 ( -0.469 -0.813 -4.150) 4.255 10.251 ( 0.469 0.813 -4.150) 4.255 10.300 ( 0.000 0.000 2.565) 2.565 10.404 ( 0.000 0.000 0.579) 0.579 10.485 ( -0.000 -0.000 -7.631) 7.631 10.516 ( 0.000 0.000 0.272) 0.272 10.518 ( -2.382 -4.127 0.592) 4.802 10.518 ( 2.382 4.127 0.592) 4.802 10.610 ( -2.661 -4.609 -2.423) 5.848 10.610 ( 2.661 4.609 -2.423) 5.848 11.112 ( -0.155 -0.269 3.258) 3.273 11.112 ( 0.155 0.269 3.258) 3.273 11.124 ( 0.000 0.000 5.290) 5.290 11.200 ( 0.000 0.000 -3.873) 3.873 11.232 ( -0.296 -0.512 -1.968) 2.055 11.232 ( 0.296 0.512 -1.968) 2.055 =================== 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 3/16848 10.0 0.330 0.330 0.980 0.000 -0.000 0.000 3/16848 20.0 0.327 0.327 0.687 -0.000 -0.000 0.000 3/16848 30.0 0.329 0.329 0.639 -0.000 -0.000 0.000 3/16848 40.0 0.308 0.308 0.581 -0.000 -0.000 0.000 3/16848 50.0 0.281 0.281 0.524 -0.000 -0.000 0.000 3/16848 60.0 0.256 0.256 0.475 -0.000 -0.000 0.000 3/16848 70.0 0.233 0.233 0.435 -0.000 -0.000 0.000 3/16848 80.0 0.214 0.214 0.400 -0.000 -0.000 0.000 3/16848 90.0 0.198 0.198 0.372 -0.000 -0.000 0.000 3/16848 100.0 0.183 0.183 0.348 -0.000 -0.000 0.000 3/16848 110.0 0.171 0.171 0.327 -0.000 -0.000 0.000 3/16848 120.0 0.160 0.160 0.308 -0.000 -0.000 0.000 3/16848 130.0 0.151 0.151 0.292 -0.000 -0.000 0.000 3/16848 140.0 0.142 0.142 0.278 -0.000 -0.000 0.000 3/16848 150.0 0.135 0.135 0.265 -0.000 -0.000 0.000 3/16848 160.0 0.128 0.128 0.254 -0.000 -0.000 0.000 3/16848 170.0 0.122 0.122 0.243 -0.000 -0.000 0.000 3/16848 180.0 0.116 0.116 0.233 -0.000 -0.000 0.000 3/16848 190.0 0.111 0.111 0.224 -0.000 -0.000 0.000 3/16848 200.0 0.106 0.106 0.216 -0.000 -0.000 0.000 3/16848 210.0 0.102 0.102 0.208 -0.000 -0.000 0.000 3/16848 220.0 0.098 0.098 0.201 -0.000 -0.000 0.000 3/16848 230.0 0.094 0.094 0.194 -0.000 -0.000 0.000 3/16848 240.0 0.091 0.091 0.188 -0.000 -0.000 0.000 3/16848 250.0 0.088 0.088 0.182 -0.000 -0.000 0.000 3/16848 260.0 0.085 0.085 0.177 -0.000 -0.000 0.000 3/16848 270.0 0.082 0.082 0.171 -0.000 -0.000 0.000 3/16848 280.0 0.079 0.079 0.167 -0.000 -0.000 0.000 3/16848 290.0 0.077 0.077 0.162 -0.000 -0.000 0.000 3/16848 300.0 0.075 0.075 0.158 -0.000 -0.000 0.000 3/16848 310.0 0.072 0.072 0.153 -0.000 -0.000 0.000 3/16848 320.0 0.070 0.070 0.149 -0.000 -0.000 0.000 3/16848 330.0 0.068 0.068 0.146 -0.000 -0.000 0.000 3/16848 340.0 0.067 0.067 0.142 -0.000 -0.000 0.000 3/16848 350.0 0.065 0.065 0.139 -0.000 -0.000 0.000 3/16848 360.0 0.063 0.063 0.136 -0.000 -0.000 0.000 3/16848 370.0 0.062 0.062 0.132 -0.000 -0.000 0.000 3/16848 380.0 0.060 0.060 0.129 -0.000 -0.000 0.000 3/16848 390.0 0.059 0.059 0.127 -0.000 -0.000 0.000 3/16848 400.0 0.057 0.057 0.124 -0.000 -0.000 0.000 3/16848 410.0 0.056 0.056 0.121 -0.000 -0.000 0.000 3/16848 420.0 0.055 0.055 0.119 -0.000 -0.000 0.000 3/16848 430.0 0.054 0.054 0.117 -0.000 -0.000 0.000 3/16848 440.0 0.053 0.053 0.114 -0.000 -0.000 0.000 3/16848 450.0 0.051 0.051 0.112 -0.000 -0.000 0.000 3/16848 460.0 0.050 0.050 0.110 -0.000 -0.000 0.000 3/16848 470.0 0.049 0.049 0.108 -0.000 -0.000 0.000 3/16848 480.0 0.048 0.048 0.106 -0.000 -0.000 0.000 3/16848 490.0 0.047 0.047 0.104 -0.000 -0.000 0.000 3/16848 500.0 0.047 0.047 0.102 -0.000 -0.000 0.000 3/16848 510.0 0.046 0.046 0.100 -0.000 -0.000 0.000 3/16848 520.0 0.045 0.045 0.099 -0.000 -0.000 0.000 3/16848 530.0 0.044 0.044 0.097 -0.000 -0.000 0.000 3/16848 540.0 0.043 0.043 0.095 -0.000 -0.000 0.000 3/16848 550.0 0.043 0.043 0.094 -0.000 -0.000 0.000 3/16848 560.0 0.042 0.042 0.092 -0.000 -0.000 0.000 3/16848 570.0 0.041 0.041 0.091 -0.000 -0.000 0.000 3/16848 580.0 0.040 0.040 0.090 -0.000 -0.000 0.000 3/16848 590.0 0.040 0.040 0.088 -0.000 -0.000 0.000 3/16848 600.0 0.039 0.039 0.087 -0.000 -0.000 0.000 3/16848 610.0 0.039 0.039 0.086 -0.000 -0.000 0.000 3/16848 620.0 0.038 0.038 0.084 -0.000 -0.000 0.000 3/16848 630.0 0.037 0.037 0.083 -0.000 -0.000 0.000 3/16848 640.0 0.037 0.037 0.082 -0.000 -0.000 0.000 3/16848 650.0 0.036 0.036 0.081 -0.000 -0.000 0.000 3/16848 660.0 0.036 0.036 0.080 -0.000 -0.000 0.000 3/16848 670.0 0.035 0.035 0.079 -0.000 -0.000 0.000 3/16848 680.0 0.035 0.035 0.078 -0.000 -0.000 0.000 3/16848 690.0 0.034 0.034 0.077 -0.000 -0.000 0.000 3/16848 700.0 0.034 0.034 0.076 -0.000 -0.000 0.000 3/16848 710.0 0.033 0.033 0.075 -0.000 -0.000 0.000 3/16848 720.0 0.033 0.033 0.074 -0.000 -0.000 0.000 3/16848 730.0 0.032 0.032 0.073 -0.000 -0.000 0.000 3/16848 740.0 0.032 0.032 0.072 -0.000 -0.000 0.000 3/16848 750.0 0.032 0.032 0.071 -0.000 -0.000 0.000 3/16848 760.0 0.031 0.031 0.070 -0.000 -0.000 0.000 3/16848 770.0 0.031 0.031 0.069 -0.000 -0.000 0.000 3/16848 780.0 0.030 0.030 0.069 -0.000 -0.000 0.000 3/16848 790.0 0.030 0.030 0.068 -0.000 -0.000 0.000 3/16848 800.0 0.030 0.030 0.067 -0.000 -0.000 0.000 3/16848 810.0 0.029 0.029 0.066 -0.000 -0.000 0.000 3/16848 820.0 0.029 0.029 0.065 -0.000 -0.000 0.000 3/16848 830.0 0.029 0.029 0.065 -0.000 -0.000 0.000 3/16848 840.0 0.028 0.028 0.064 -0.000 -0.000 0.000 3/16848 850.0 0.028 0.028 0.063 -0.000 -0.000 0.000 3/16848 860.0 0.028 0.028 0.063 -0.000 -0.000 0.000 3/16848 870.0 0.027 0.027 0.062 -0.000 -0.000 0.000 3/16848 880.0 0.027 0.027 0.061 -0.000 -0.000 0.000 3/16848 890.0 0.027 0.027 0.061 -0.000 -0.000 0.000 3/16848 900.0 0.027 0.027 0.060 -0.000 -0.000 0.000 3/16848 910.0 0.026 0.026 0.060 -0.000 -0.000 0.000 3/16848 920.0 0.026 0.026 0.059 -0.000 -0.000 0.000 3/16848 930.0 0.026 0.026 0.058 -0.000 -0.000 0.000 3/16848 940.0 0.025 0.025 0.058 -0.000 -0.000 0.000 3/16848 950.0 0.025 0.025 0.057 -0.000 -0.000 0.000 3/16848 960.0 0.025 0.025 0.057 -0.000 -0.000 0.000 3/16848 970.0 0.025 0.025 0.056 -0.000 -0.000 0.000 3/16848 980.0 0.024 0.024 0.056 -0.000 -0.000 0.000 3/16848 990.0 0.024 0.024 0.055 -0.000 -0.000 0.000 3/16848 1000.0 0.024 0.024 0.055 -0.000 -0.000 0.000 3/16848 Thermal conductivity related properties were written into "kappa-m663.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:12:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|