----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 01:20:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.349092970000001 4.349092970000001 4.349092970000001 b 4.349092970000001 -4.349092970000001 4.349092970000001 c 4.349092970000001 4.349092970000001 -4.349092970000001 Atomic positions (fractional): *1 Li 0.51971485516941 0.28308009961322 0.00000000000000 6.941 2 Li 0.51971485516941 0.00000000000000 0.28308009961322 6.941 3 Li 0.76336524444380 0.48028514483059 0.48028514483059 6.941 4 Li 0.71691990038678 0.23663475555620 0.71691990038678 6.941 5 Li 0.71691990038678 0.71691990038678 0.23663475555620 6.941 6 Li 0.28308009961322 0.51971485516941 0.00000000000000 6.941 7 Li 0.28308009961322 0.00000000000000 0.51971485516941 6.941 8 Li 0.48028514483059 0.48028514483059 0.76336524444380 6.941 9 Li 0.48028514483059 0.76336524444380 0.48028514483059 6.941 10 Li 0.00000000000000 0.51971485516941 0.28308009961322 6.941 11 Li 0.00000000000000 0.28308009961322 0.51971485516941 6.941 12 Li 0.23663475555620 0.71691990038678 0.71691990038678 6.941 *13 Bi 0.71843364157322 0.00000000000000 0.00000000000000 208.980 14 Bi 0.28156635842678 0.28156635842678 0.28156635842678 208.980 15 Bi 0.00000000000000 0.71843364157322 0.00000000000000 208.980 16 Bi 0.00000000000000 0.00000000000000 0.71843364157322 208.980 *17 O 0.75561538701036 0.25137196838254 0.25137196838254 15.999 18 O 0.74862803161746 0.50424341862783 0.00000000000000 15.999 19 O 0.74862803161746 0.00000000000000 0.50424341862783 15.999 *20 O 0.23167452937184 0.00000000000000 0.00000000000000 15.999 21 O 0.00000000000000 0.23167452937184 0.00000000000000 15.999 22 O 0.00000000000000 0.00000000000000 0.23167452937184 15.999 23 O 0.50424341862783 0.74862803161746 0.00000000000000 15.999 24 O 0.49575658137217 0.24438461298964 0.49575658137217 15.999 25 O 0.50424341862783 0.00000000000000 0.74862803161746 15.999 26 O 0.49575658137217 0.49575658137217 0.24438461298964 15.999 27 O 0.24438461298964 0.49575658137217 0.49575658137217 15.999 28 O 0.25137196838254 0.75561538701036 0.25137196838254 15.999 29 O 0.25137196838254 0.25137196838254 0.75561538701036 15.999 30 O 0.76832547062816 0.76832547062816 0.76832547062816 15.999 31 O 0.00000000000000 0.74862803161746 0.50424341862783 15.999 32 O 0.00000000000000 0.50424341862783 0.74862803161746 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.698185940000002 0.000000000000000 0.000000000000000 b 0.000000000000000 8.698185940000002 0.000000000000000 c 0.000000000000000 0.000000000000000 8.698185940000002 Atomic positions (fractional): *1 Li 0.88168262222190 0.11831737777810 0.40139747739131 6.941 > 1 2 Li 0.38168262222190 0.90139747739132 0.61831737777810 6.941 > 2 3 Li 0.59860252260868 0.88168262222190 0.88168262222190 6.941 > 3 4 Li 0.11831737777810 0.59860252260868 0.11831737777810 6.941 > 4 5 Li 0.11831737777810 0.11831737777810 0.59860252260868 6.941 > 5 6 Li 0.11831737777810 0.88168262222190 0.40139747739131 6.941 > 6 7 Li 0.11831737777810 0.40139747739131 0.88168262222190 6.941 > 7 8 Li 0.38168262222190 0.38168262222190 0.09860252260869 6.941 > 8 9 Li 0.88168262222190 0.59860252260868 0.88168262222190 6.941 > 9 10 Li 0.90139747739132 0.38168262222190 0.61831737777810 6.941 > 10 11 Li 0.40139747739131 0.11831737777810 0.88168262222190 6.941 > 11 12 Li 0.59860252260868 0.11831737777810 0.11831737777810 6.941 > 12 13 Li 0.38168262222190 0.61831737777810 0.90139747739132 6.941 > 1 14 Li 0.88168262222190 0.40139747739131 0.11831737777810 6.941 > 2 15 Li 0.09860252260869 0.38168262222190 0.38168262222190 6.941 > 3 16 Li 0.61831737777810 0.09860252260869 0.61831737777810 6.941 > 4 17 Li 0.61831737777810 0.61831737777810 0.09860252260869 6.941 > 5 18 Li 0.61831737777810 0.38168262222190 0.90139747739132 6.941 > 6 19 Li 0.61831737777810 0.90139747739132 0.38168262222190 6.941 > 7 20 Li 0.88168262222190 0.88168262222190 0.59860252260868 6.941 > 8 21 Li 0.38168262222190 0.09860252260869 0.38168262222190 6.941 > 9 22 Li 0.40139747739131 0.88168262222190 0.11831737777810 6.941 > 10 23 Li 0.90139747739132 0.61831737777810 0.38168262222190 6.941 > 11 24 Li 0.09860252260869 0.61831737777810 0.61831737777810 6.941 > 12 *25 Bi 0.14078317921339 0.85921682078661 0.85921682078661 208.980 > 13 26 Bi 0.14078317921339 0.14078317921339 0.14078317921339 208.980 > 14 27 Bi 0.85921682078661 0.14078317921339 0.85921682078661 208.980 > 15 28 Bi 0.35921682078661 0.35921682078661 0.64078317921339 208.980 > 16 29 Bi 0.64078317921339 0.35921682078661 0.35921682078661 208.980 > 13 30 Bi 0.64078317921339 0.64078317921339 0.64078317921339 208.980 > 14 31 Bi 0.35921682078661 0.64078317921339 0.35921682078661 208.980 > 15 32 Bi 0.85921682078661 0.85921682078661 0.14078317921339 208.980 > 16 *33 O 0.37356427487735 0.87780769350518 0.87780769350518 15.999 > 17 34 O 0.87780769350518 0.12219230649482 0.62643572512264 15.999 > 18 35 O 0.37780769350518 0.12643572512265 0.62219230649482 15.999 > 19 *36 O 0.38416273531408 0.61583726468592 0.61583726468592 15.999 > 20 37 O 0.61583726468592 0.38416273531408 0.61583726468592 15.999 > 21 38 O 0.11583726468592 0.11583726468592 0.88416273531408 15.999 > 22 39 O 0.12219230649482 0.87780769350518 0.62643572512264 15.999 > 23 40 O 0.12219230649482 0.37356427487735 0.12219230649482 15.999 > 24 41 O 0.12219230649482 0.62643572512264 0.87780769350518 15.999 > 25 42 O 0.12219230649482 0.12219230649482 0.37356427487735 15.999 > 26 43 O 0.37356427487735 0.12219230649482 0.12219230649482 15.999 > 27 44 O 0.87780769350518 0.37356427487735 0.87780769350518 15.999 > 28 45 O 0.37780769350518 0.37780769350518 0.87356427487736 15.999 > 29 46 O 0.38416273531408 0.38416273531408 0.38416273531408 15.999 > 30 47 O 0.12643572512265 0.37780769350518 0.62219230649482 15.999 > 31 48 O 0.62643572512264 0.12219230649482 0.87780769350518 15.999 > 32 49 O 0.87356427487736 0.37780769350518 0.37780769350518 15.999 > 17 50 O 0.37780769350518 0.62219230649482 0.12643572512265 15.999 > 18 51 O 0.87780769350518 0.62643572512264 0.12219230649482 15.999 > 19 52 O 0.88416273531408 0.11583726468592 0.11583726468592 15.999 > 20 53 O 0.11583726468592 0.88416273531408 0.11583726468592 15.999 > 21 54 O 0.61583726468592 0.61583726468592 0.38416273531408 15.999 > 22 55 O 0.62219230649482 0.37780769350518 0.12643572512265 15.999 > 23 56 O 0.62219230649482 0.87356427487736 0.62219230649482 15.999 > 24 57 O 0.62219230649482 0.12643572512265 0.37780769350518 15.999 > 25 58 O 0.62219230649482 0.62219230649482 0.87356427487736 15.999 > 26 59 O 0.87356427487736 0.62219230649482 0.62219230649482 15.999 > 27 60 O 0.37780769350518 0.87356427487736 0.37780769350518 15.999 > 28 61 O 0.87780769350518 0.87780769350518 0.37356427487735 15.999 > 29 62 O 0.88416273531408 0.88416273531408 0.88416273531408 15.999 > 30 63 O 0.62643572512264 0.87780769350518 0.12219230649482 15.999 > 31 64 O 0.12643572512265 0.62219230649482 0.37780769350518 15.999 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.698185940000002 0.000000000000000 0.000000000000000 b 0.000000000000000 8.698185940000002 0.000000000000000 c 0.000000000000000 0.000000000000000 8.698185940000002 Atomic positions (fractional): *1 Li 0.88168262222190 0.11831737777810 0.40139747739131 6.941 > 1 2 Li 0.38168262222190 0.90139747739132 0.61831737777810 6.941 > 2 3 Li 0.59860252260868 0.88168262222190 0.88168262222190 6.941 > 3 4 Li 0.11831737777810 0.59860252260868 0.11831737777810 6.941 > 4 5 Li 0.11831737777810 0.11831737777810 0.59860252260868 6.941 > 5 6 Li 0.11831737777810 0.88168262222190 0.40139747739131 6.941 > 6 7 Li 0.11831737777810 0.40139747739131 0.88168262222190 6.941 > 7 8 Li 0.38168262222190 0.38168262222190 0.09860252260869 6.941 > 8 9 Li 0.88168262222190 0.59860252260868 0.88168262222190 6.941 > 9 10 Li 0.90139747739132 0.38168262222190 0.61831737777810 6.941 > 10 11 Li 0.40139747739131 0.11831737777810 0.88168262222190 6.941 > 11 12 Li 0.59860252260868 0.11831737777810 0.11831737777810 6.941 > 12 13 Li 0.38168262222190 0.61831737777810 0.90139747739132 6.941 > 1 14 Li 0.88168262222190 0.40139747739131 0.11831737777810 6.941 > 2 15 Li 0.09860252260869 0.38168262222190 0.38168262222190 6.941 > 3 16 Li 0.61831737777810 0.09860252260869 0.61831737777810 6.941 > 4 17 Li 0.61831737777810 0.61831737777810 0.09860252260869 6.941 > 5 18 Li 0.61831737777810 0.38168262222190 0.90139747739132 6.941 > 6 19 Li 0.61831737777810 0.90139747739132 0.38168262222190 6.941 > 7 20 Li 0.88168262222190 0.88168262222190 0.59860252260868 6.941 > 8 21 Li 0.38168262222190 0.09860252260869 0.38168262222190 6.941 > 9 22 Li 0.40139747739131 0.88168262222190 0.11831737777810 6.941 > 10 23 Li 0.90139747739132 0.61831737777810 0.38168262222190 6.941 > 11 24 Li 0.09860252260869 0.61831737777810 0.61831737777810 6.941 > 12 *25 Bi 0.14078317921339 0.85921682078661 0.85921682078661 208.980 > 13 26 Bi 0.14078317921339 0.14078317921339 0.14078317921339 208.980 > 14 27 Bi 0.85921682078661 0.14078317921339 0.85921682078661 208.980 > 15 28 Bi 0.35921682078661 0.35921682078661 0.64078317921339 208.980 > 16 29 Bi 0.64078317921339 0.35921682078661 0.35921682078661 208.980 > 13 30 Bi 0.64078317921339 0.64078317921339 0.64078317921339 208.980 > 14 31 Bi 0.35921682078661 0.64078317921339 0.35921682078661 208.980 > 15 32 Bi 0.85921682078661 0.85921682078661 0.14078317921339 208.980 > 16 *33 O 0.37356427487735 0.87780769350518 0.87780769350518 15.999 > 17 34 O 0.87780769350518 0.12219230649482 0.62643572512264 15.999 > 18 35 O 0.37780769350518 0.12643572512265 0.62219230649482 15.999 > 19 *36 O 0.38416273531408 0.61583726468592 0.61583726468592 15.999 > 20 37 O 0.61583726468592 0.38416273531408 0.61583726468592 15.999 > 21 38 O 0.11583726468592 0.11583726468592 0.88416273531408 15.999 > 22 39 O 0.12219230649482 0.87780769350518 0.62643572512264 15.999 > 23 40 O 0.12219230649482 0.37356427487735 0.12219230649482 15.999 > 24 41 O 0.12219230649482 0.62643572512264 0.87780769350518 15.999 > 25 42 O 0.12219230649482 0.12219230649482 0.37356427487735 15.999 > 26 43 O 0.37356427487735 0.12219230649482 0.12219230649482 15.999 > 27 44 O 0.87780769350518 0.37356427487735 0.87780769350518 15.999 > 28 45 O 0.37780769350518 0.37780769350518 0.87356427487736 15.999 > 29 46 O 0.38416273531408 0.38416273531408 0.38416273531408 15.999 > 30 47 O 0.12643572512265 0.37780769350518 0.62219230649482 15.999 > 31 48 O 0.62643572512264 0.12219230649482 0.87780769350518 15.999 > 32 49 O 0.87356427487736 0.37780769350518 0.37780769350518 15.999 > 17 50 O 0.37780769350518 0.62219230649482 0.12643572512265 15.999 > 18 51 O 0.87780769350518 0.62643572512264 0.12219230649482 15.999 > 19 52 O 0.88416273531408 0.11583726468592 0.11583726468592 15.999 > 20 53 O 0.11583726468592 0.88416273531408 0.11583726468592 15.999 > 21 54 O 0.61583726468592 0.61583726468592 0.38416273531408 15.999 > 22 55 O 0.62219230649482 0.37780769350518 0.12643572512265 15.999 > 23 56 O 0.62219230649482 0.87356427487736 0.62219230649482 15.999 > 24 57 O 0.62219230649482 0.12643572512265 0.37780769350518 15.999 > 25 58 O 0.62219230649482 0.62219230649482 0.87356427487736 15.999 > 26 59 O 0.87356427487736 0.62219230649482 0.62219230649482 15.999 > 27 60 O 0.37780769350518 0.87356427487736 0.37780769350518 15.999 > 28 61 O 0.87780769350518 0.87780769350518 0.37356427487735 15.999 > 29 62 O 0.88416273531408 0.88416273531408 0.88416273531408 15.999 > 30 63 O 0.62643572512264 0.87780769350518 0.12219230649482 15.999 > 31 64 O 0.12643572512265 0.62219230649482 0.37780769350518 15.999 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8460505 0.0000000 0.0000000 0.0000000 4.8460505 0.0000000 0.0000000 0.0000000 4.8460505 -------------------------- Born effective charges -------------------------- 1 Li 1.0263358 -0.1848042 -0.0041516 -0.1848042 1.0263358 0.0041516 -0.2174229 0.2174229 1.5475318 2 Li 1.0263358 -0.0041516 -0.1848042 -0.2174229 1.5475318 0.2174229 -0.1848042 0.0041516 1.0263358 3 Li 1.5475318 0.2174229 0.2174229 0.0041516 1.0263358 0.1848042 0.0041516 0.1848042 1.0263358 4 Li 1.0263358 -0.0041516 0.1848042 -0.2174229 1.5475318 -0.2174229 0.1848042 -0.0041516 1.0263358 5 Li 1.0263358 0.1848042 -0.0041516 0.1848042 1.0263358 -0.0041516 -0.2174229 -0.2174229 1.5475318 6 Li 1.0263358 -0.1848042 0.0041516 -0.1848042 1.0263358 -0.0041516 0.2174229 -0.2174229 1.5475318 7 Li 1.0263358 0.0041516 -0.1848042 0.2174229 1.5475318 -0.2174229 -0.1848042 -0.0041516 1.0263358 8 Li 1.0263358 0.1848042 0.0041516 0.1848042 1.0263358 0.0041516 0.2174229 0.2174229 1.5475318 9 Li 1.0263358 0.0041516 0.1848042 0.2174229 1.5475318 0.2174229 0.1848042 0.0041516 1.0263358 10 Li 1.5475318 -0.2174229 0.2174229 -0.0041516 1.0263358 -0.1848042 0.0041516 -0.1848042 1.0263358 11 Li 1.5475318 0.2174229 -0.2174229 0.0041516 1.0263358 -0.1848042 -0.0041516 -0.1848042 1.0263358 12 Li 1.5475318 -0.2174229 -0.2174229 -0.0041516 1.0263358 0.1848042 -0.0041516 0.1848042 1.0263358 13 Bi 4.0415205 -0.4698345 -0.4698345 -0.4698345 4.0415205 0.4698345 -0.4698345 0.4698345 4.0415205 14 Bi 4.0415205 0.4698345 0.4698345 0.4698345 4.0415205 0.4698345 0.4698345 0.4698345 4.0415205 15 Bi 4.0415205 -0.4698345 0.4698345 -0.4698345 4.0415205 -0.4698345 0.4698345 -0.4698345 4.0415205 16 Bi 4.0415205 0.4698345 -0.4698345 0.4698345 4.0415205 -0.4698345 -0.4698345 -0.4698345 4.0415205 17 O -2.4751811 -0.0124475 -0.0124475 0.0410372 -1.5686834 0.0140901 0.0410372 0.0140901 -1.5686834 18 O -1.5686834 -0.0140901 -0.0410372 -0.0140901 -1.5686834 0.0410372 0.0124475 -0.0124475 -2.4751811 19 O -1.5686834 -0.0410372 -0.0140901 0.0124475 -2.4751811 -0.0124475 -0.0140901 0.0410372 -1.5686834 20 O -2.0291762 -0.2659314 -0.2659314 -0.2659314 -2.0291762 0.2659314 -0.2659314 0.2659314 -2.0291762 21 O -2.0291762 -0.2659314 0.2659314 -0.2659314 -2.0291762 -0.2659314 0.2659314 -0.2659314 -2.0291762 22 O -2.0291762 0.2659314 -0.2659314 0.2659314 -2.0291762 -0.2659314 -0.2659314 -0.2659314 -2.0291762 23 O -1.5686834 -0.0140901 0.0410372 -0.0140901 -1.5686834 -0.0410372 -0.0124475 0.0124475 -2.4751811 24 O -1.5686834 -0.0410372 0.0140901 0.0124475 -2.4751811 0.0124475 0.0140901 -0.0410372 -1.5686834 25 O -1.5686834 0.0410372 -0.0140901 -0.0124475 -2.4751811 0.0124475 -0.0140901 -0.0410372 -1.5686834 26 O -1.5686834 0.0140901 -0.0410372 0.0140901 -1.5686834 -0.0410372 0.0124475 0.0124475 -2.4751811 27 O -2.4751811 0.0124475 0.0124475 -0.0410372 -1.5686834 0.0140901 -0.0410372 0.0140901 -1.5686834 28 O -1.5686834 0.0410372 0.0140901 -0.0124475 -2.4751811 -0.0124475 0.0140901 0.0410372 -1.5686834 29 O -1.5686834 0.0140901 0.0410372 0.0140901 -1.5686834 0.0410372 -0.0124475 -0.0124475 -2.4751811 30 O -2.0291762 0.2659314 0.2659314 0.2659314 -2.0291762 0.2659314 0.2659314 0.2659314 -2.0291762 31 O -2.4751811 0.0124475 -0.0124475 -0.0410372 -1.5686834 -0.0140901 0.0410372 -0.0140901 -1.5686834 32 O -2.4751811 -0.0124475 0.0124475 0.0410372 -1.5686834 -0.0140901 -0.0410372 -0.0140901 -1.5686834 ---------------------------------------------------------------------------- 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: 192/192 Permutation basis: 11040/11040 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 440 Number of blocks in projector: 440 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 272 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 168 Use standard eigh solver. Tree of FC basis block matrices: - (440, 426), data: False |-- (168, 162), data: True |-- (272, 264), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 160 - Time: 0.204 Solver_block: 160 / 160 - Time: 0.141 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.350 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 192/192 Permutation basis: 11040/11040 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 440 Number of blocks in projector: 440 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 272 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 168 Use standard eigh solver. Tree of FC basis block matrices: - (440, 426), data: False |-- (168, 162), data: True |-- (272, 264), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 01:20:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 01:20:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.349092970000001 4.349092970000001 4.349092970000001 b 4.349092970000001 -4.349092970000001 4.349092970000001 c 4.349092970000001 4.349092970000001 -4.349092970000001 Atomic positions (fractional): 1 Li 0.51971485516941 0.28308009961322 0.00000000000000 6.941 2 Li 0.51971485516941 0.00000000000000 0.28308009961322 6.941 3 Li 0.76336524444380 0.48028514483059 0.48028514483059 6.941 4 Li 0.71691990038678 0.23663475555620 0.71691990038678 6.941 5 Li 0.71691990038678 0.71691990038678 0.23663475555620 6.941 6 Li 0.28308009961322 0.51971485516941 0.00000000000000 6.941 7 Li 0.28308009961322 0.00000000000000 0.51971485516941 6.941 8 Li 0.48028514483059 0.48028514483059 0.76336524444380 6.941 9 Li 0.48028514483059 0.76336524444380 0.48028514483059 6.941 10 Li 0.00000000000000 0.51971485516941 0.28308009961322 6.941 11 Li 0.00000000000000 0.28308009961322 0.51971485516941 6.941 12 Li 0.23663475555620 0.71691990038678 0.71691990038678 6.941 13 Bi 0.71843364157322 0.00000000000000 0.00000000000000 208.980 14 Bi 0.28156635842678 0.28156635842678 0.28156635842678 208.980 15 Bi 0.00000000000000 0.71843364157322 0.00000000000000 208.980 16 Bi 0.00000000000000 0.00000000000000 0.71843364157322 208.980 17 O 0.75561538701036 0.25137196838254 0.25137196838254 15.999 18 O 0.74862803161746 0.50424341862783 0.00000000000000 15.999 19 O 0.74862803161746 0.00000000000000 0.50424341862783 15.999 20 O 0.23167452937184 0.00000000000000 0.00000000000000 15.999 21 O 0.00000000000000 0.23167452937184 0.00000000000000 15.999 22 O 0.00000000000000 0.00000000000000 0.23167452937184 15.999 23 O 0.50424341862783 0.74862803161746 0.00000000000000 15.999 24 O 0.49575658137217 0.24438461298964 0.49575658137217 15.999 25 O 0.50424341862783 0.00000000000000 0.74862803161746 15.999 26 O 0.49575658137217 0.49575658137217 0.24438461298964 15.999 27 O 0.24438461298964 0.49575658137217 0.49575658137217 15.999 28 O 0.25137196838254 0.75561538701036 0.25137196838254 15.999 29 O 0.25137196838254 0.25137196838254 0.75561538701036 15.999 30 O 0.76832547062816 0.76832547062816 0.76832547062816 15.999 31 O 0.00000000000000 0.74862803161746 0.50424341862783 15.999 32 O 0.00000000000000 0.50424341862783 0.74862803161746 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.698185940000002 0.000000000000000 0.000000000000000 b 0.000000000000000 8.698185940000002 0.000000000000000 c 0.000000000000000 0.000000000000000 8.698185940000002 Atomic positions (fractional): 1 Li 0.88168262222190 0.11831737777810 0.40139747739131 6.941 > 1 2 Li 0.38168262222190 0.90139747739132 0.61831737777810 6.941 > 2 3 Li 0.59860252260868 0.88168262222190 0.88168262222190 6.941 > 3 4 Li 0.11831737777810 0.59860252260868 0.11831737777810 6.941 > 4 5 Li 0.11831737777810 0.11831737777810 0.59860252260868 6.941 > 5 6 Li 0.11831737777810 0.88168262222190 0.40139747739131 6.941 > 6 7 Li 0.11831737777810 0.40139747739131 0.88168262222190 6.941 > 7 8 Li 0.38168262222190 0.38168262222190 0.09860252260869 6.941 > 8 9 Li 0.88168262222190 0.59860252260868 0.88168262222190 6.941 > 9 10 Li 0.90139747739132 0.38168262222190 0.61831737777810 6.941 > 10 11 Li 0.40139747739131 0.11831737777810 0.88168262222190 6.941 > 11 12 Li 0.59860252260868 0.11831737777810 0.11831737777810 6.941 > 12 13 Li 0.38168262222190 0.61831737777810 0.90139747739132 6.941 > 1 14 Li 0.88168262222190 0.40139747739131 0.11831737777810 6.941 > 2 15 Li 0.09860252260869 0.38168262222190 0.38168262222190 6.941 > 3 16 Li 0.61831737777810 0.09860252260869 0.61831737777810 6.941 > 4 17 Li 0.61831737777810 0.61831737777810 0.09860252260869 6.941 > 5 18 Li 0.61831737777810 0.38168262222190 0.90139747739132 6.941 > 6 19 Li 0.61831737777810 0.90139747739132 0.38168262222190 6.941 > 7 20 Li 0.88168262222190 0.88168262222190 0.59860252260868 6.941 > 8 21 Li 0.38168262222190 0.09860252260869 0.38168262222190 6.941 > 9 22 Li 0.40139747739131 0.88168262222190 0.11831737777810 6.941 > 10 23 Li 0.90139747739132 0.61831737777810 0.38168262222190 6.941 > 11 24 Li 0.09860252260869 0.61831737777810 0.61831737777810 6.941 > 12 25 Bi 0.14078317921339 0.85921682078661 0.85921682078661 208.980 > 25 26 Bi 0.14078317921339 0.14078317921339 0.14078317921339 208.980 > 26 27 Bi 0.85921682078661 0.14078317921339 0.85921682078661 208.980 > 27 28 Bi 0.35921682078661 0.35921682078661 0.64078317921339 208.980 > 28 29 Bi 0.64078317921339 0.35921682078661 0.35921682078661 208.980 > 25 30 Bi 0.64078317921339 0.64078317921339 0.64078317921339 208.980 > 26 31 Bi 0.35921682078661 0.64078317921339 0.35921682078661 208.980 > 27 32 Bi 0.85921682078661 0.85921682078661 0.14078317921339 208.980 > 28 33 O 0.37356427487735 0.87780769350518 0.87780769350518 15.999 > 33 34 O 0.87780769350518 0.12219230649482 0.62643572512264 15.999 > 34 35 O 0.37780769350518 0.12643572512265 0.62219230649482 15.999 > 35 36 O 0.38416273531408 0.61583726468592 0.61583726468592 15.999 > 36 37 O 0.61583726468592 0.38416273531408 0.61583726468592 15.999 > 37 38 O 0.11583726468592 0.11583726468592 0.88416273531408 15.999 > 38 39 O 0.12219230649482 0.87780769350518 0.62643572512264 15.999 > 39 40 O 0.12219230649482 0.37356427487735 0.12219230649482 15.999 > 40 41 O 0.12219230649482 0.62643572512264 0.87780769350518 15.999 > 41 42 O 0.12219230649482 0.12219230649482 0.37356427487735 15.999 > 42 43 O 0.37356427487735 0.12219230649482 0.12219230649482 15.999 > 43 44 O 0.87780769350518 0.37356427487735 0.87780769350518 15.999 > 44 45 O 0.37780769350518 0.37780769350518 0.87356427487736 15.999 > 45 46 O 0.38416273531408 0.38416273531408 0.38416273531408 15.999 > 46 47 O 0.12643572512265 0.37780769350518 0.62219230649482 15.999 > 47 48 O 0.62643572512264 0.12219230649482 0.87780769350518 15.999 > 48 49 O 0.87356427487736 0.37780769350518 0.37780769350518 15.999 > 33 50 O 0.37780769350518 0.62219230649482 0.12643572512265 15.999 > 34 51 O 0.87780769350518 0.62643572512264 0.12219230649482 15.999 > 35 52 O 0.88416273531408 0.11583726468592 0.11583726468592 15.999 > 36 53 O 0.11583726468592 0.88416273531408 0.11583726468592 15.999 > 37 54 O 0.61583726468592 0.61583726468592 0.38416273531408 15.999 > 38 55 O 0.62219230649482 0.37780769350518 0.12643572512265 15.999 > 39 56 O 0.62219230649482 0.87356427487736 0.62219230649482 15.999 > 40 57 O 0.62219230649482 0.12643572512265 0.37780769350518 15.999 > 41 58 O 0.62219230649482 0.62219230649482 0.87356427487736 15.999 > 42 59 O 0.87356427487736 0.62219230649482 0.62219230649482 15.999 > 43 60 O 0.37780769350518 0.87356427487736 0.37780769350518 15.999 > 44 61 O 0.87780769350518 0.87780769350518 0.37356427487735 15.999 > 45 62 O 0.88416273531408 0.88416273531408 0.88416273531408 15.999 > 46 63 O 0.62643572512264 0.87780769350518 0.12219230649482 15.999 > 47 64 O 0.12643572512265 0.62219230649482 0.37780769350518 15.999 > 48 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8460505 0.0000000 0.0000000 0.0000000 4.8460505 0.0000000 0.0000000 0.0000000 4.8460505 -------------------------- Born effective charges -------------------------- 1 Li 1.0263358 -0.1848042 -0.0041516 -0.1848042 1.0263358 0.0041516 -0.2174229 0.2174229 1.5475318 2 Li 1.0263358 -0.0041516 -0.1848042 -0.2174229 1.5475318 0.2174229 -0.1848042 0.0041516 1.0263358 3 Li 1.5475318 0.2174229 0.2174229 0.0041516 1.0263358 0.1848042 0.0041516 0.1848042 1.0263358 4 Li 1.0263358 -0.0041516 0.1848042 -0.2174229 1.5475318 -0.2174229 0.1848042 -0.0041516 1.0263358 5 Li 1.0263358 0.1848042 -0.0041516 0.1848042 1.0263358 -0.0041516 -0.2174229 -0.2174229 1.5475318 6 Li 1.0263358 -0.1848042 0.0041516 -0.1848042 1.0263358 -0.0041516 0.2174229 -0.2174229 1.5475318 7 Li 1.0263358 0.0041516 -0.1848042 0.2174229 1.5475318 -0.2174229 -0.1848042 -0.0041516 1.0263358 8 Li 1.0263358 0.1848042 0.0041516 0.1848042 1.0263358 0.0041516 0.2174229 0.2174229 1.5475318 9 Li 1.0263358 0.0041516 0.1848042 0.2174229 1.5475318 0.2174229 0.1848042 0.0041516 1.0263358 10 Li 1.5475318 -0.2174229 0.2174229 -0.0041516 1.0263358 -0.1848042 0.0041516 -0.1848042 1.0263358 11 Li 1.5475318 0.2174229 -0.2174229 0.0041516 1.0263358 -0.1848042 -0.0041516 -0.1848042 1.0263358 12 Li 1.5475318 -0.2174229 -0.2174229 -0.0041516 1.0263358 0.1848042 -0.0041516 0.1848042 1.0263358 13 Bi 4.0415205 -0.4698345 -0.4698345 -0.4698345 4.0415205 0.4698345 -0.4698345 0.4698345 4.0415205 14 Bi 4.0415205 0.4698345 0.4698345 0.4698345 4.0415205 0.4698345 0.4698345 0.4698345 4.0415205 15 Bi 4.0415205 -0.4698345 0.4698345 -0.4698345 4.0415205 -0.4698345 0.4698345 -0.4698345 4.0415205 16 Bi 4.0415205 0.4698345 -0.4698345 0.4698345 4.0415205 -0.4698345 -0.4698345 -0.4698345 4.0415205 17 O -2.4751811 -0.0124475 -0.0124475 0.0410372 -1.5686834 0.0140901 0.0410372 0.0140901 -1.5686834 18 O -1.5686834 -0.0140901 -0.0410372 -0.0140901 -1.5686834 0.0410372 0.0124475 -0.0124475 -2.4751811 19 O -1.5686834 -0.0410372 -0.0140901 0.0124475 -2.4751811 -0.0124475 -0.0140901 0.0410372 -1.5686834 20 O -2.0291762 -0.2659314 -0.2659314 -0.2659314 -2.0291762 0.2659314 -0.2659314 0.2659314 -2.0291762 21 O -2.0291762 -0.2659314 0.2659314 -0.2659314 -2.0291762 -0.2659314 0.2659314 -0.2659314 -2.0291762 22 O -2.0291762 0.2659314 -0.2659314 0.2659314 -2.0291762 -0.2659314 -0.2659314 -0.2659314 -2.0291762 23 O -1.5686834 -0.0140901 0.0410372 -0.0140901 -1.5686834 -0.0410372 -0.0124475 0.0124475 -2.4751811 24 O -1.5686834 -0.0410372 0.0140901 0.0124475 -2.4751811 0.0124475 0.0140901 -0.0410372 -1.5686834 25 O -1.5686834 0.0410372 -0.0140901 -0.0124475 -2.4751811 0.0124475 -0.0140901 -0.0410372 -1.5686834 26 O -1.5686834 0.0140901 -0.0410372 0.0140901 -1.5686834 -0.0410372 0.0124475 0.0124475 -2.4751811 27 O -2.4751811 0.0124475 0.0124475 -0.0410372 -1.5686834 0.0140901 -0.0410372 0.0140901 -1.5686834 28 O -1.5686834 0.0410372 0.0140901 -0.0124475 -2.4751811 -0.0124475 0.0140901 0.0410372 -1.5686834 29 O -1.5686834 0.0140901 0.0410372 0.0140901 -1.5686834 0.0410372 -0.0124475 -0.0124475 -2.4751811 30 O -2.0291762 0.2659314 0.2659314 0.2659314 -2.0291762 0.2659314 0.2659314 0.2659314 -2.0291762 31 O -2.4751811 0.0124475 -0.0124475 -0.0410372 -1.5686834 -0.0140901 0.0410372 -0.0140901 -1.5686834 32 O -2.4751811 -0.0124475 0.0124475 0.0410372 -1.5686834 -0.0140901 -0.0410372 -0.0140901 -1.5686834 ---------------------------------------------------------------------------- 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[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 36, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yx) 0.00000000 (yx) 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 2026-01-09 01:20:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 01:20:45]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.349092970000001 4.349092970000001 4.349092970000001 b 4.349092970000001 -4.349092970000001 4.349092970000001 c 4.349092970000001 4.349092970000001 -4.349092970000001 Atomic positions (fractional): 1 Li 0.51971485516941 0.28308009961322 0.00000000000000 6.941 2 Li 0.51971485516941 0.00000000000000 0.28308009961322 6.941 3 Li 0.76336524444380 0.48028514483059 0.48028514483059 6.941 4 Li 0.71691990038678 0.23663475555620 0.71691990038678 6.941 5 Li 0.71691990038678 0.71691990038678 0.23663475555620 6.941 6 Li 0.28308009961322 0.51971485516941 0.00000000000000 6.941 7 Li 0.28308009961322 0.00000000000000 0.51971485516941 6.941 8 Li 0.48028514483059 0.48028514483059 0.76336524444380 6.941 9 Li 0.48028514483059 0.76336524444380 0.48028514483059 6.941 10 Li 0.00000000000000 0.51971485516941 0.28308009961322 6.941 11 Li 0.00000000000000 0.28308009961322 0.51971485516941 6.941 12 Li 0.23663475555620 0.71691990038678 0.71691990038678 6.941 13 Bi 0.71843364157322 0.00000000000000 0.00000000000000 208.980 14 Bi 0.28156635842678 0.28156635842678 0.28156635842678 208.980 15 Bi 0.00000000000000 0.71843364157322 0.00000000000000 208.980 16 Bi 0.00000000000000 0.00000000000000 0.71843364157322 208.980 17 O 0.75561538701036 0.25137196838254 0.25137196838254 15.999 18 O 0.74862803161746 0.50424341862783 0.00000000000000 15.999 19 O 0.74862803161746 0.00000000000000 0.50424341862783 15.999 20 O 0.23167452937184 0.00000000000000 0.00000000000000 15.999 21 O 0.00000000000000 0.23167452937184 0.00000000000000 15.999 22 O 0.00000000000000 0.00000000000000 0.23167452937184 15.999 23 O 0.50424341862783 0.74862803161746 0.00000000000000 15.999 24 O 0.49575658137217 0.24438461298964 0.49575658137217 15.999 25 O 0.50424341862783 0.00000000000000 0.74862803161746 15.999 26 O 0.49575658137217 0.49575658137217 0.24438461298964 15.999 27 O 0.24438461298964 0.49575658137217 0.49575658137217 15.999 28 O 0.25137196838254 0.75561538701036 0.25137196838254 15.999 29 O 0.25137196838254 0.25137196838254 0.75561538701036 15.999 30 O 0.76832547062816 0.76832547062816 0.76832547062816 15.999 31 O 0.00000000000000 0.74862803161746 0.50424341862783 15.999 32 O 0.00000000000000 0.50424341862783 0.74862803161746 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.698185940000002 0.000000000000000 0.000000000000000 b 0.000000000000000 8.698185940000002 0.000000000000000 c 0.000000000000000 0.000000000000000 8.698185940000002 Atomic positions (fractional): 1 Li 0.88168262222190 0.11831737777810 0.40139747739131 6.941 > 1 2 Li 0.38168262222190 0.90139747739132 0.61831737777810 6.941 > 2 3 Li 0.59860252260868 0.88168262222190 0.88168262222190 6.941 > 3 4 Li 0.11831737777810 0.59860252260868 0.11831737777810 6.941 > 4 5 Li 0.11831737777810 0.11831737777810 0.59860252260868 6.941 > 5 6 Li 0.11831737777810 0.88168262222190 0.40139747739131 6.941 > 6 7 Li 0.11831737777810 0.40139747739131 0.88168262222190 6.941 > 7 8 Li 0.38168262222190 0.38168262222190 0.09860252260869 6.941 > 8 9 Li 0.88168262222190 0.59860252260868 0.88168262222190 6.941 > 9 10 Li 0.90139747739132 0.38168262222190 0.61831737777810 6.941 > 10 11 Li 0.40139747739131 0.11831737777810 0.88168262222190 6.941 > 11 12 Li 0.59860252260868 0.11831737777810 0.11831737777810 6.941 > 12 13 Li 0.38168262222190 0.61831737777810 0.90139747739132 6.941 > 1 14 Li 0.88168262222190 0.40139747739131 0.11831737777810 6.941 > 2 15 Li 0.09860252260869 0.38168262222190 0.38168262222190 6.941 > 3 16 Li 0.61831737777810 0.09860252260869 0.61831737777810 6.941 > 4 17 Li 0.61831737777810 0.61831737777810 0.09860252260869 6.941 > 5 18 Li 0.61831737777810 0.38168262222190 0.90139747739132 6.941 > 6 19 Li 0.61831737777810 0.90139747739132 0.38168262222190 6.941 > 7 20 Li 0.88168262222190 0.88168262222190 0.59860252260868 6.941 > 8 21 Li 0.38168262222190 0.09860252260869 0.38168262222190 6.941 > 9 22 Li 0.40139747739131 0.88168262222190 0.11831737777810 6.941 > 10 23 Li 0.90139747739132 0.61831737777810 0.38168262222190 6.941 > 11 24 Li 0.09860252260869 0.61831737777810 0.61831737777810 6.941 > 12 25 Bi 0.14078317921339 0.85921682078661 0.85921682078661 208.980 > 25 26 Bi 0.14078317921339 0.14078317921339 0.14078317921339 208.980 > 26 27 Bi 0.85921682078661 0.14078317921339 0.85921682078661 208.980 > 27 28 Bi 0.35921682078661 0.35921682078661 0.64078317921339 208.980 > 28 29 Bi 0.64078317921339 0.35921682078661 0.35921682078661 208.980 > 25 30 Bi 0.64078317921339 0.64078317921339 0.64078317921339 208.980 > 26 31 Bi 0.35921682078661 0.64078317921339 0.35921682078661 208.980 > 27 32 Bi 0.85921682078661 0.85921682078661 0.14078317921339 208.980 > 28 33 O 0.37356427487735 0.87780769350518 0.87780769350518 15.999 > 33 34 O 0.87780769350518 0.12219230649482 0.62643572512264 15.999 > 34 35 O 0.37780769350518 0.12643572512265 0.62219230649482 15.999 > 35 36 O 0.38416273531408 0.61583726468592 0.61583726468592 15.999 > 36 37 O 0.61583726468592 0.38416273531408 0.61583726468592 15.999 > 37 38 O 0.11583726468592 0.11583726468592 0.88416273531408 15.999 > 38 39 O 0.12219230649482 0.87780769350518 0.62643572512264 15.999 > 39 40 O 0.12219230649482 0.37356427487735 0.12219230649482 15.999 > 40 41 O 0.12219230649482 0.62643572512264 0.87780769350518 15.999 > 41 42 O 0.12219230649482 0.12219230649482 0.37356427487735 15.999 > 42 43 O 0.37356427487735 0.12219230649482 0.12219230649482 15.999 > 43 44 O 0.87780769350518 0.37356427487735 0.87780769350518 15.999 > 44 45 O 0.37780769350518 0.37780769350518 0.87356427487736 15.999 > 45 46 O 0.38416273531408 0.38416273531408 0.38416273531408 15.999 > 46 47 O 0.12643572512265 0.37780769350518 0.62219230649482 15.999 > 47 48 O 0.62643572512264 0.12219230649482 0.87780769350518 15.999 > 48 49 O 0.87356427487736 0.37780769350518 0.37780769350518 15.999 > 33 50 O 0.37780769350518 0.62219230649482 0.12643572512265 15.999 > 34 51 O 0.87780769350518 0.62643572512264 0.12219230649482 15.999 > 35 52 O 0.88416273531408 0.11583726468592 0.11583726468592 15.999 > 36 53 O 0.11583726468592 0.88416273531408 0.11583726468592 15.999 > 37 54 O 0.61583726468592 0.61583726468592 0.38416273531408 15.999 > 38 55 O 0.62219230649482 0.37780769350518 0.12643572512265 15.999 > 39 56 O 0.62219230649482 0.87356427487736 0.62219230649482 15.999 > 40 57 O 0.62219230649482 0.12643572512265 0.37780769350518 15.999 > 41 58 O 0.62219230649482 0.62219230649482 0.87356427487736 15.999 > 42 59 O 0.87356427487736 0.62219230649482 0.62219230649482 15.999 > 43 60 O 0.37780769350518 0.87356427487736 0.37780769350518 15.999 > 44 61 O 0.87780769350518 0.87780769350518 0.37356427487735 15.999 > 45 62 O 0.88416273531408 0.88416273531408 0.88416273531408 15.999 > 46 63 O 0.62643572512264 0.87780769350518 0.12219230649482 15.999 > 47 64 O 0.12643572512265 0.62219230649482 0.37780769350518 15.999 > 48 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.8460505 0.0000000 0.0000000 0.0000000 4.8460505 0.0000000 0.0000000 0.0000000 4.8460505 -------------------------- Born effective charges -------------------------- 1 Li 1.0263358 -0.1848042 -0.0041516 -0.1848042 1.0263358 0.0041516 -0.2174229 0.2174229 1.5475318 2 Li 1.0263358 -0.0041516 -0.1848042 -0.2174229 1.5475318 0.2174229 -0.1848042 0.0041516 1.0263358 3 Li 1.5475318 0.2174229 0.2174229 0.0041516 1.0263358 0.1848042 0.0041516 0.1848042 1.0263358 4 Li 1.0263358 -0.0041516 0.1848042 -0.2174229 1.5475318 -0.2174229 0.1848042 -0.0041516 1.0263358 5 Li 1.0263358 0.1848042 -0.0041516 0.1848042 1.0263358 -0.0041516 -0.2174229 -0.2174229 1.5475318 6 Li 1.0263358 -0.1848042 0.0041516 -0.1848042 1.0263358 -0.0041516 0.2174229 -0.2174229 1.5475318 7 Li 1.0263358 0.0041516 -0.1848042 0.2174229 1.5475318 -0.2174229 -0.1848042 -0.0041516 1.0263358 8 Li 1.0263358 0.1848042 0.0041516 0.1848042 1.0263358 0.0041516 0.2174229 0.2174229 1.5475318 9 Li 1.0263358 0.0041516 0.1848042 0.2174229 1.5475318 0.2174229 0.1848042 0.0041516 1.0263358 10 Li 1.5475318 -0.2174229 0.2174229 -0.0041516 1.0263358 -0.1848042 0.0041516 -0.1848042 1.0263358 11 Li 1.5475318 0.2174229 -0.2174229 0.0041516 1.0263358 -0.1848042 -0.0041516 -0.1848042 1.0263358 12 Li 1.5475318 -0.2174229 -0.2174229 -0.0041516 1.0263358 0.1848042 -0.0041516 0.1848042 1.0263358 13 Bi 4.0415205 -0.4698345 -0.4698345 -0.4698345 4.0415205 0.4698345 -0.4698345 0.4698345 4.0415205 14 Bi 4.0415205 0.4698345 0.4698345 0.4698345 4.0415205 0.4698345 0.4698345 0.4698345 4.0415205 15 Bi 4.0415205 -0.4698345 0.4698345 -0.4698345 4.0415205 -0.4698345 0.4698345 -0.4698345 4.0415205 16 Bi 4.0415205 0.4698345 -0.4698345 0.4698345 4.0415205 -0.4698345 -0.4698345 -0.4698345 4.0415205 17 O -2.4751811 -0.0124475 -0.0124475 0.0410372 -1.5686834 0.0140901 0.0410372 0.0140901 -1.5686834 18 O -1.5686834 -0.0140901 -0.0410372 -0.0140901 -1.5686834 0.0410372 0.0124475 -0.0124475 -2.4751811 19 O -1.5686834 -0.0410372 -0.0140901 0.0124475 -2.4751811 -0.0124475 -0.0140901 0.0410372 -1.5686834 20 O -2.0291762 -0.2659314 -0.2659314 -0.2659314 -2.0291762 0.2659314 -0.2659314 0.2659314 -2.0291762 21 O -2.0291762 -0.2659314 0.2659314 -0.2659314 -2.0291762 -0.2659314 0.2659314 -0.2659314 -2.0291762 22 O -2.0291762 0.2659314 -0.2659314 0.2659314 -2.0291762 -0.2659314 -0.2659314 -0.2659314 -2.0291762 23 O -1.5686834 -0.0140901 0.0410372 -0.0140901 -1.5686834 -0.0410372 -0.0124475 0.0124475 -2.4751811 24 O -1.5686834 -0.0410372 0.0140901 0.0124475 -2.4751811 0.0124475 0.0140901 -0.0410372 -1.5686834 25 O -1.5686834 0.0410372 -0.0140901 -0.0124475 -2.4751811 0.0124475 -0.0140901 -0.0410372 -1.5686834 26 O -1.5686834 0.0140901 -0.0410372 0.0140901 -1.5686834 -0.0410372 0.0124475 0.0124475 -2.4751811 27 O -2.4751811 0.0124475 0.0124475 -0.0410372 -1.5686834 0.0140901 -0.0410372 0.0140901 -1.5686834 28 O -1.5686834 0.0410372 0.0140901 -0.0124475 -2.4751811 -0.0124475 0.0140901 0.0410372 -1.5686834 29 O -1.5686834 0.0140901 0.0410372 0.0140901 -1.5686834 0.0410372 -0.0124475 -0.0124475 -2.4751811 30 O -2.0291762 0.2659314 0.2659314 0.2659314 -2.0291762 0.2659314 0.2659314 0.2659314 -2.0291762 31 O -2.4751811 0.0124475 -0.0124475 -0.0410372 -1.5686834 -0.0140901 0.0410372 -0.0140901 -1.5686834 32 O -2.4751811 -0.0124475 0.0124475 0.0410372 -1.5686834 -0.0140901 -0.0410372 -0.0140901 -1.5686834 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.60, Number of G-points: 321, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/29) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 29 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.248 ( -0.000 -0.000 0.000) 0.000 2.248 ( 0.000 0.000 0.000) 0.000 2.248 ( 0.000 0.000 0.000) 0.000 3.431 ( -0.000 0.000 0.000) 0.000 3.431 ( 0.000 0.000 0.000) 0.000 3.431 ( 0.000 0.000 0.000) 0.000 3.555 ( -0.000 0.000 0.000) 0.000 3.555 ( 0.000 -0.000 0.000) 0.000 3.753 ( 0.000 -0.000 0.000) 0.000 3.753 ( 0.000 -0.000 0.000) 0.000 3.753 ( 0.000 0.000 0.000) 0.000 4.155 ( 0.000 0.000 0.000) 0.000 5.089 ( 0.000 -0.000 0.000) 0.000 5.089 ( -0.000 -0.000 0.000) 0.000 5.089 ( 0.000 0.000 0.000) 0.000 5.339 ( -0.000 -0.000 0.000) 0.000 5.803 ( -0.000 -0.000 0.000) 0.000 5.803 ( 0.000 0.000 0.000) 0.000 5.803 ( 0.000 0.000 0.000) 0.000 6.326 ( 0.000 -0.000 0.000) 0.000 6.326 ( 0.000 0.000 0.000) 0.000 6.326 ( 0.000 0.000 0.000) 0.000 6.851 ( -0.000 -0.000 0.000) 0.000 6.851 ( 0.000 0.000 0.000) 0.000 6.851 ( 0.000 -0.000 0.000) 0.000 6.991 ( -0.000 -0.000 0.000) 0.000 7.106 ( -0.000 0.000 0.000) 0.000 7.106 ( -0.000 -0.000 0.000) 0.000 7.106 ( -0.000 0.000 0.000) 0.000 7.363 ( 0.000 0.000 0.000) 0.000 7.363 ( -0.000 0.000 0.000) 0.000 7.455 ( 0.000 0.000 0.000) 0.000 7.455 ( 0.000 0.000 0.000) 0.000 7.455 ( 0.000 -0.000 0.000) 0.000 7.764 ( -0.000 -0.000 0.000) 0.000 7.764 ( -0.000 -0.000 0.000) 0.000 7.764 ( 0.000 -0.000 0.000) 0.000 7.856 ( 0.000 0.000 0.000) 0.000 7.856 ( 0.000 0.000 0.000) 0.000 8.395 ( 0.000 0.000 0.000) 0.000 8.395 ( -0.000 -0.000 0.000) 0.000 8.395 ( 0.000 -0.000 0.000) 0.000 8.694 ( -0.000 -0.000 0.000) 0.000 8.694 ( 0.000 0.000 0.000) 0.000 8.694 ( 0.000 -0.000 0.000) 0.000 8.756 ( 0.000 0.000 0.000) 0.000 9.534 ( 0.000 0.000 0.000) 0.000 9.534 ( -0.000 0.000 0.000) 0.000 9.647 ( 0.000 -0.000 0.000) 0.000 9.647 ( 0.000 0.000 0.000) 0.000 9.647 ( 0.000 -0.000 0.000) 0.000 9.688 ( 0.000 0.000 0.000) 0.000 9.688 ( 0.000 -0.000 0.000) 0.000 9.688 ( -0.000 -0.000 0.000) 0.000 10.265 ( 0.000 -0.000 0.000) 0.000 10.265 ( 0.000 0.000 0.000) 0.000 10.265 ( -0.000 0.000 0.000) 0.000 11.408 ( -0.000 -0.000 0.000) 0.000 11.408 ( 0.000 0.000 0.000) 0.000 11.408 ( 0.000 0.000 0.000) 0.000 11.482 ( 0.000 0.000 0.000) 0.000 11.607 ( 0.000 -0.000 0.000) 0.000 11.607 ( 0.000 0.000 0.000) 0.000 11.607 ( 0.000 -0.000 0.000) 0.000 11.762 ( -0.000 -0.000 0.000) 0.000 11.762 ( 0.000 0.000 0.000) 0.000 12.524 ( 0.000 -0.000 0.000) 0.000 12.524 ( -0.000 -0.000 0.000) 0.000 12.524 ( 0.000 0.000 0.000) 0.000 12.616 ( -0.000 -0.000 0.000) 0.000 12.616 ( -0.000 -0.000 0.000) 0.000 12.682 ( -0.000 0.000 0.000) 0.000 13.490 ( 0.000 0.000 0.000) 0.000 13.490 ( 0.000 0.000 0.000) 0.000 13.631 ( -0.000 -0.000 0.000) 0.000 13.680 ( -0.000 -0.000 0.000) 0.000 13.680 ( 0.000 0.000 0.000) 0.000 13.680 ( -0.000 0.000 0.000) 0.000 14.534 ( -0.000 -0.000 0.000) 0.000 14.534 ( 0.000 -0.000 0.000) 0.000 14.534 ( -0.000 -0.000 0.000) 0.000 18.114 ( 0.000 0.000 0.000) 0.000 18.114 ( 0.000 0.000 0.000) 0.000 18.114 ( 0.000 0.000 0.000) 0.000 18.971 ( 0.000 -0.000 0.000) 0.000 18.971 ( 0.000 0.000 0.000) 0.000 18.971 ( 0.000 -0.000 0.000) 0.000 19.400 ( -0.000 -0.000 0.000) 0.000 19.400 ( -0.000 0.000 0.000) 0.000 19.400 ( 0.000 -0.000 0.000) 0.000 19.475 ( 0.000 0.000 0.000) 0.000 19.475 ( 0.000 -0.000 0.000) 0.000 19.968 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/29) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.175 ( 0.000 8.647 8.647) 12.228 0.565 ( 0.000 19.700 19.700) 27.861 0.911 ( 0.000 29.969 29.969) 42.383 2.220 ( 0.000 -2.602 -2.602) 3.680 2.234 ( 0.000 -0.959 -0.959) 1.357 2.349 ( 0.000 6.003 6.003) 8.489 3.389 ( 0.000 -9.509 -9.509) 13.448 3.466 ( 0.000 -4.424 -4.424) 6.256 3.476 ( 0.000 3.150 3.150) 4.455 3.521 ( 0.000 5.376 5.376) 7.603 3.539 ( 0.000 5.466 5.466) 7.730 3.756 ( 0.000 0.847 0.847) 1.198 3.765 ( 0.000 0.397 0.397) 0.562 3.808 ( 0.000 1.546 1.546) 2.186 4.183 ( 0.000 2.107 2.107) 2.980 5.087 ( 0.000 -0.383 -0.383) 0.541 5.098 ( 0.000 0.536 0.536) 0.759 5.144 ( 0.000 3.606 3.606) 5.099 5.303 ( 0.000 -2.091 -2.091) 2.957 5.701 ( 0.000 -6.815 -6.815) 9.638 5.780 ( 0.000 -1.693 -1.693) 2.395 6.072 ( 0.000 -4.532 -4.532) 6.409 6.256 ( 0.000 -4.847 -4.847) 6.855 6.316 ( 0.000 -0.688 -0.688) 0.973 6.733 ( 0.000 -5.284 -5.284) 7.472 6.835 ( 0.000 -1.290 -1.290) 1.824 6.852 ( 0.000 -0.774 -0.774) 1.095 6.915 ( 0.000 -1.545 -1.545) 2.185 7.051 ( 0.000 -2.470 -2.470) 3.493 7.084 ( 0.000 -1.413 -1.413) 1.998 7.108 ( 0.000 4.841 4.841) 6.847 7.299 ( 0.000 -8.670 -8.670) 12.261 7.327 ( 0.000 -3.850 -3.850) 5.444 7.362 ( 0.000 -3.909 -3.909) 5.528 7.396 ( 0.000 -3.928 -3.928) 5.555 7.430 ( 0.000 2.837 2.837) 4.012 7.550 ( 0.000 -0.979 -0.979) 1.384 7.738 ( 0.000 -3.576 -3.576) 5.057 7.765 ( 0.000 0.058 0.058) 0.081 7.821 ( 0.000 0.329 0.329) 0.465 7.916 ( 0.000 4.030 4.030) 5.700 7.989 ( 0.000 1.046 1.046) 1.480 8.455 ( 0.000 3.512 3.512) 4.967 8.461 ( 0.000 4.213 4.213) 5.958 8.471 ( 0.000 4.006 4.006) 5.665 8.706 ( 0.000 -1.711 -1.711) 2.419 8.711 ( 0.000 1.361 1.361) 1.924 8.740 ( 0.000 2.104 2.104) 2.976 9.448 ( 0.000 -2.236 -2.236) 3.162 9.470 ( 0.000 -3.348 -3.348) 4.735 9.530 ( 0.000 4.353 4.353) 6.157 9.598 ( 0.000 -2.356 -2.356) 3.332 9.668 ( 0.000 0.368 0.368) 0.520 9.671 ( 0.000 0.579 0.579) 0.818 9.741 ( 0.000 2.989 2.989) 4.227 9.790 ( 0.000 5.889 5.889) 8.328 10.168 ( 0.000 -0.312 -0.312) 0.441 10.278 ( 0.000 0.661 0.661) 0.935 10.314 ( 0.000 3.226 3.226) 4.563 10.639 ( 0.000 0.123 0.123) 0.174 11.241 ( 0.000 -8.523 -8.523) 12.053 11.259 ( 0.000 -6.301 -6.301) 8.911 11.337 ( 0.000 -4.097 -4.097) 5.794 11.541 ( 0.000 3.932 3.932) 5.561 11.630 ( 0.000 -0.915 -0.915) 1.295 11.657 ( 0.000 -0.399 -0.399) 0.564 11.832 ( 0.000 4.020 4.020) 5.685 11.855 ( 0.000 6.458 6.458) 9.133 12.502 ( 0.000 -1.576 -1.576) 2.229 12.577 ( 0.000 3.733 3.733) 5.279 12.614 ( 0.000 5.735 5.735) 8.111 12.623 ( 0.000 -0.113 -0.113) 0.160 12.662 ( 0.000 -0.859 -0.859) 1.214 12.704 ( 0.000 5.474 5.474) 7.741 13.338 ( 0.000 -7.696 -7.696) 10.883 13.442 ( 0.000 -2.221 -2.221) 3.141 13.516 ( 0.000 -1.702 -1.702) 2.407 13.650 ( 0.000 -1.988 -1.988) 2.811 13.762 ( 0.000 4.641 4.641) 6.563 13.763 ( 0.000 5.277 5.277) 7.463 13.845 ( 0.000 0.527 0.527) 0.746 14.519 ( 0.000 -0.865 -0.865) 1.224 14.565 ( 0.000 2.063 2.063) 2.917 14.576 ( 0.000 -0.159 -0.159) 0.224 18.105 ( 0.000 -0.521 -0.521) 0.737 18.114 ( 0.000 -0.026 -0.026) 0.036 18.867 ( 0.000 -6.133 -6.133) 8.673 18.913 ( 0.000 -4.127 -4.127) 5.836 18.946 ( 0.000 -1.561 -1.561) 2.208 19.064 ( 0.000 0.203 0.203) 0.288 19.298 ( 0.000 -3.551 -3.551) 5.021 19.415 ( 0.000 0.995 0.995) 1.407 19.561 ( 0.000 5.001 5.001) 7.072 19.581 ( 0.000 4.019 4.019) 5.683 19.987 ( 0.000 1.253 1.253) 1.772 20.547 ( 0.000 -1.129 -1.129) 1.597 ======================= Grid point 2 (3/29) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( 0.000 12.857 12.857) 18.182 1.123 ( 0.000 18.838 18.838) 26.642 1.661 ( 0.000 20.932 20.932) 29.602 2.062 ( 0.000 -8.561 -8.561) 12.107 2.199 ( 0.000 -1.206 -1.206) 1.706 2.507 ( 0.000 3.586 3.586) 5.071 3.026 ( 0.000 -14.590 -14.590) 20.634 3.274 ( 0.000 -7.237 -7.237) 10.235 3.625 ( 0.000 7.096 7.096) 10.036 3.716 ( 0.000 3.835 3.835) 5.424 3.741 ( 0.000 6.938 6.938) 9.811 3.789 ( 0.000 3.598 3.598) 5.089 3.845 ( 0.000 4.499 4.499) 6.362 3.925 ( 0.000 9.732 9.732) 13.764 4.286 ( 0.000 5.065 5.065) 7.163 5.050 ( 0.000 -2.365 -2.365) 3.345 5.098 ( 0.000 -1.314 -1.314) 1.859 5.247 ( 0.000 -1.483 -1.483) 2.098 5.268 ( 0.000 4.128 4.128) 5.838 5.447 ( 0.000 -9.705 -9.705) 13.726 5.686 ( 0.000 -5.702 -5.702) 8.063 5.913 ( 0.000 -4.844 -4.844) 6.850 6.057 ( 0.000 -8.636 -8.636) 12.213 6.288 ( 0.000 -1.254 -1.254) 1.773 6.595 ( 0.000 -4.123 -4.123) 5.831 6.762 ( 0.000 -3.981 -3.981) 5.630 6.775 ( 0.000 -3.784 -3.784) 5.352 6.863 ( 0.000 -3.273 -3.273) 4.629 6.969 ( 0.000 -6.269 -6.269) 8.865 7.029 ( 0.000 -2.470 -2.470) 3.493 7.031 ( 0.000 -3.589 -3.589) 5.075 7.171 ( 0.000 -4.349 -4.349) 6.151 7.228 ( 0.000 -2.837 -2.837) 4.012 7.282 ( 0.000 -3.066 -3.066) 4.335 7.289 ( 0.000 1.697 1.697) 2.400 7.493 ( 0.000 -2.704 -2.704) 3.824 7.501 ( 0.000 1.791 1.791) 2.532 7.637 ( 0.000 -2.369 -2.369) 3.351 7.770 ( 0.000 0.307 0.307) 0.435 7.842 ( 0.000 0.637 0.637) 0.901 8.011 ( 0.000 0.277 0.277) 0.392 8.061 ( 0.000 5.410 5.410) 7.650 8.556 ( 0.000 1.046 1.046) 1.479 8.560 ( 0.000 3.456 3.456) 4.887 8.607 ( 0.000 5.508 5.508) 7.790 8.659 ( 0.000 -0.623 -0.623) 0.881 8.782 ( 0.000 3.460 3.460) 4.893 8.846 ( 0.000 4.609 4.609) 6.518 9.362 ( 0.000 -4.138 -4.138) 5.852 9.417 ( 0.000 0.279 0.279) 0.394 9.542 ( 0.000 -1.089 -1.089) 1.540 9.630 ( 0.000 0.996 0.996) 1.409 9.664 ( 0.000 -0.473 -0.473) 0.669 9.726 ( 0.000 3.804 3.804) 5.380 9.836 ( 0.000 3.514 3.514) 4.969 9.964 ( 0.000 5.614 5.614) 7.940 10.160 ( 0.000 0.247 0.247) 0.350 10.288 ( 0.000 -0.171 -0.171) 0.241 10.429 ( 0.000 3.937 3.937) 5.568 10.666 ( 0.000 2.336 2.336) 3.304 10.983 ( 0.000 -9.040 -9.040) 12.785 11.123 ( 0.000 -2.727 -2.727) 3.857 11.214 ( 0.000 -3.991 -3.991) 5.644 11.556 ( 0.000 -3.603 -3.603) 5.096 11.587 ( 0.000 -2.989 -2.989) 4.228 11.707 ( 0.000 6.095 6.095) 8.619 11.934 ( 0.000 2.731 2.731) 3.862 12.041 ( 0.000 5.659 5.659) 8.003 12.432 ( 0.000 -3.180 -3.180) 4.498 12.575 ( 0.000 -2.583 -2.583) 3.653 12.657 ( 0.000 -0.540 -0.540) 0.764 12.724 ( 0.000 5.973 5.973) 8.447 12.808 ( 0.000 6.902 6.902) 9.762 12.881 ( 0.000 5.947 5.947) 8.410 13.128 ( 0.000 -5.904 -5.904) 8.349 13.396 ( 0.000 -0.751 -0.751) 1.062 13.461 ( 0.000 -1.965 -1.965) 2.779 13.560 ( 0.000 -4.301 -4.301) 6.082 13.850 ( 0.000 0.308 0.308) 0.435 13.908 ( 0.000 4.231 4.231) 5.983 13.912 ( 0.000 5.486 5.486) 7.758 14.493 ( 0.000 -0.801 -0.801) 1.132 14.569 ( 0.000 -0.270 -0.270) 0.381 14.638 ( 0.000 2.675 2.675) 3.784 18.092 ( 0.000 -0.267 -0.267) 0.377 18.109 ( 0.000 -0.394 -0.394) 0.557 18.675 ( 0.000 -6.653 -6.653) 9.409 18.756 ( 0.000 -6.038 -6.038) 8.539 18.895 ( 0.000 -1.799 -1.799) 2.545 19.066 ( 0.000 -0.184 -0.184) 0.260 19.224 ( 0.000 -1.764 -1.764) 2.494 19.455 ( 0.000 1.696 1.696) 2.399 19.672 ( 0.000 2.281 2.281) 3.226 19.713 ( 0.000 5.088 5.088) 7.195 20.033 ( 0.000 1.808 1.808) 2.556 20.502 ( 0.000 -1.944 -1.944) 2.749 ======================= Grid point 3 (4/29) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( 0.000 14.230 14.230) 20.124 1.621 ( 0.000 15.098 15.098) 21.352 1.751 ( 0.000 -12.431 -12.431) 17.580 2.046 ( 0.000 5.453 5.453) 7.711 2.187 ( 0.000 0.866 0.866) 1.224 2.530 ( 0.000 -1.407 -1.407) 1.989 2.609 ( 0.000 -13.324 -13.324) 18.844 3.112 ( 0.000 -3.506 -3.506) 4.958 3.769 ( 0.000 0.989 0.989) 1.398 3.801 ( 0.000 2.897 2.897) 4.097 3.899 ( 0.000 9.511 9.511) 13.450 3.968 ( 0.000 3.791 3.791) 5.361 4.041 ( 0.000 8.632 8.632) 12.207 4.333 ( 0.000 16.669 16.669) 23.573 4.451 ( 0.000 5.497 5.497) 7.774 4.923 ( 0.000 -9.984 -9.984) 14.120 4.974 ( 0.000 -3.220 -3.220) 4.553 5.205 ( 0.000 -4.247 -4.247) 6.007 5.268 ( 0.000 -1.668 -1.668) 2.360 5.270 ( 0.000 -4.893 -4.893) 6.920 5.494 ( 0.000 -3.726 -3.726) 5.270 5.791 ( 0.000 -9.051 -9.051) 12.801 5.882 ( 0.000 2.460 2.460) 3.479 6.235 ( 0.000 -2.578 -2.578) 3.646 6.502 ( 0.000 -2.273 -2.273) 3.215 6.622 ( 0.000 -4.659 -4.659) 6.589 6.675 ( 0.000 -2.672 -2.672) 3.779 6.733 ( 0.000 -4.501 -4.501) 6.365 6.797 ( 0.000 -3.886 -3.886) 5.495 6.943 ( 0.000 -3.265 -3.265) 4.618 7.010 ( 0.000 0.015 0.015) 0.021 7.099 ( 0.000 -3.682 -3.682) 5.208 7.107 ( 0.000 -0.478 -0.478) 0.676 7.186 ( 0.000 -3.187 -3.187) 4.507 7.384 ( 0.000 2.763 2.763) 3.908 7.425 ( 0.000 -1.692 -1.692) 2.393 7.534 ( 0.000 0.624 0.624) 0.882 7.608 ( 0.000 -0.067 -0.067) 0.094 7.782 ( 0.000 0.433 0.433) 0.613 7.857 ( 0.000 0.409 0.409) 0.579 8.006 ( 0.000 -0.361 -0.361) 0.510 8.192 ( 0.000 3.278 3.278) 4.635 8.535 ( 0.000 -1.509 -1.509) 2.134 8.650 ( 0.000 2.732 2.732) 3.863 8.665 ( 0.000 0.412 0.412) 0.583 8.762 ( 0.000 4.961 4.961) 7.016 8.872 ( 0.000 2.135 2.135) 3.020 8.979 ( 0.000 4.005 4.005) 5.665 9.238 ( 0.000 -4.258 -4.258) 6.021 9.441 ( 0.000 0.862 0.862) 1.219 9.544 ( 0.000 0.970 0.970) 1.372 9.627 ( 0.000 -0.624 -0.624) 0.882 9.647 ( 0.000 -0.613 -0.613) 0.866 9.826 ( 0.000 2.657 2.657) 3.758 9.942 ( 0.000 3.705 3.705) 5.240 10.076 ( 0.000 1.976 1.976) 2.795 10.215 ( 0.000 3.334 3.334) 4.716 10.271 ( 0.000 -0.699 -0.699) 0.988 10.483 ( 0.000 -0.266 -0.266) 0.376 10.740 ( 0.000 -7.394 -7.394) 10.457 10.790 ( 0.000 5.298 5.298) 7.492 11.118 ( 0.000 2.555 2.555) 3.613 11.121 ( 0.000 -2.351 -2.351) 3.325 11.457 ( 0.000 -2.797 -2.797) 3.956 11.468 ( 0.000 -5.224 -5.224) 7.387 11.870 ( 0.000 4.225 4.225) 5.976 11.990 ( 0.000 1.262 1.262) 1.785 12.170 ( 0.000 3.436 3.436) 4.859 12.339 ( 0.000 -2.770 -2.770) 3.917 12.500 ( 0.000 -2.345 -2.345) 3.316 12.595 ( 0.000 -3.285 -3.285) 4.645 12.885 ( 0.000 4.614 4.614) 6.526 12.968 ( 0.000 3.807 3.807) 5.384 13.008 ( 0.000 2.554 2.554) 3.613 13.049 ( 0.000 0.338 0.338) 0.479 13.402 ( 0.000 0.977 0.977) 1.381 13.407 ( 0.000 -3.188 -3.188) 4.508 13.421 ( 0.000 -3.316 -3.316) 4.690 13.854 ( 0.000 0.022 0.022) 0.032 14.008 ( 0.000 2.481 2.481) 3.509 14.057 ( 0.000 4.158 4.158) 5.880 14.479 ( 0.000 -0.178 -0.178) 0.252 14.561 ( 0.000 -0.325 -0.325) 0.459 14.703 ( 0.000 1.630 1.630) 2.306 18.090 ( 0.000 -0.892 -0.892) 1.262 18.094 ( 0.000 0.365 0.365) 0.516 18.509 ( 0.000 -4.478 -4.478) 6.332 18.610 ( 0.000 -3.604 -3.604) 5.097 18.851 ( 0.000 -1.128 -1.128) 1.595 19.056 ( 0.000 -0.373 -0.373) 0.527 19.186 ( 0.000 -0.940 -0.940) 1.329 19.502 ( 0.000 1.348 1.348) 1.906 19.716 ( 0.000 0.862 0.862) 1.218 19.838 ( 0.000 3.382 3.382) 4.782 20.079 ( 0.000 1.211 1.211) 1.713 20.445 ( 0.000 -1.767 -1.767) 2.499 ======================= Grid point 4 (5/29) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 0.000 -0.000 -0.000) 0.000 1.451 ( 0.000 0.000 0.000) 0.000 1.900 ( 0.000 0.000 0.000) 0.000 2.061 ( 0.000 0.000 0.000) 0.000 2.252 ( 0.000 -0.000 -0.000) 0.000 2.349 ( 0.000 0.000 0.000) 0.000 2.491 ( 0.000 0.000 0.000) 0.000 3.066 ( 0.000 0.000 0.000) 0.000 3.780 ( 0.000 0.000 0.000) 0.000 3.856 ( 0.000 0.000 0.000) 0.000 4.028 ( 0.000 0.000 0.000) 0.000 4.098 ( 0.000 0.000 0.000) 0.000 4.179 ( 0.000 -0.000 -0.000) 0.000 4.561 ( 0.000 0.000 0.000) 0.000 4.675 ( 0.000 -0.000 -0.000) 0.000 4.795 ( 0.000 -0.000 -0.000) 0.000 4.859 ( 0.000 0.000 0.000) 0.000 4.938 ( 0.000 0.000 0.000) 0.000 5.237 ( 0.000 0.000 0.000) 0.000 5.268 ( 0.000 0.000 0.000) 0.000 5.459 ( 0.000 0.000 0.000) 0.000 5.628 ( 0.000 0.000 0.000) 0.000 5.958 ( 0.000 0.000 0.000) 0.000 6.172 ( 0.000 0.000 0.000) 0.000 6.469 ( 0.000 0.000 0.000) 0.000 6.549 ( 0.000 0.000 0.000) 0.000 6.638 ( 0.000 0.000 0.000) 0.000 6.659 ( 0.000 0.000 0.000) 0.000 6.742 ( 0.000 0.000 0.000) 0.000 6.885 ( 0.000 0.000 0.000) 0.000 7.011 ( 0.000 0.000 0.000) 0.000 7.045 ( 0.000 0.000 0.000) 0.000 7.121 ( 0.000 -1.287 -1.287) 1.820 7.121 ( 0.000 1.287 1.287) 1.820 7.401 ( 0.000 0.000 0.000) 0.000 7.426 ( 0.000 0.000 0.000) 0.000 7.542 ( 0.000 0.000 0.000) 0.000 7.610 ( 0.000 0.000 0.000) 0.000 7.789 ( 0.000 0.000 0.000) 0.000 7.863 ( 0.000 0.000 0.000) 0.000 8.000 ( 0.000 0.000 0.000) 0.000 8.239 ( 0.000 0.000 0.000) 0.000 8.509 ( 0.000 0.000 0.000) 0.000 8.671 ( 0.000 0.000 0.000) 0.000 8.696 ( 0.000 0.000 0.000) 0.000 8.852 ( 0.000 0.000 0.000) 0.000 8.897 ( 0.000 0.000 0.000) 0.000 9.042 ( 0.000 0.000 0.000) 0.000 9.159 ( 0.000 0.000 0.000) 0.000 9.453 ( 0.000 0.000 0.000) 0.000 9.566 ( 0.000 0.000 0.000) 0.000 9.615 ( 0.000 0.000 0.000) 0.000 9.635 ( 0.000 0.000 0.000) 0.000 9.868 ( 0.000 0.000 0.000) 0.000 10.009 ( 0.000 0.000 0.000) 0.000 10.100 ( 0.000 0.000 0.000) 0.000 10.262 ( 0.000 0.000 0.000) 0.000 10.283 ( 0.000 0.000 0.000) 0.000 10.461 ( 0.000 0.000 0.000) 0.000 10.615 ( 0.000 0.000 0.000) 0.000 10.879 ( 0.000 0.000 0.000) 0.000 11.086 ( 0.000 0.000 0.000) 0.000 11.227 ( 0.000 -0.000 -0.000) 0.000 11.327 ( 0.000 0.000 0.000) 0.000 11.414 ( 0.000 0.000 0.000) 0.000 11.928 ( 0.000 0.000 0.000) 0.000 12.008 ( 0.000 0.000 0.000) 0.000 12.231 ( 0.000 0.000 0.000) 0.000 12.293 ( 0.000 0.000 0.000) 0.000 12.461 ( 0.000 0.000 0.000) 0.000 12.535 ( 0.000 -0.000 -0.000) 0.000 12.959 ( 0.000 0.000 0.000) 0.000 13.021 ( 0.000 0.000 0.000) 0.000 13.038 ( 0.000 0.000 0.000) 0.000 13.079 ( 0.000 0.000 0.000) 0.000 13.315 ( 0.000 0.000 0.000) 0.000 13.396 ( 0.000 0.000 0.000) 0.000 13.423 ( 0.000 0.000 0.000) 0.000 13.854 ( 0.000 0.000 0.000) 0.000 14.044 ( 0.000 0.000 0.000) 0.000 14.122 ( 0.000 0.000 0.000) 0.000 14.478 ( 0.000 0.000 0.000) 0.000 14.555 ( 0.000 0.000 0.000) 0.000 14.726 ( 0.000 0.000 0.000) 0.000 18.073 ( 0.000 0.000 0.000) 0.000 18.103 ( 0.000 0.000 0.000) 0.000 18.440 ( 0.000 0.000 0.000) 0.000 18.559 ( 0.000 0.000 0.000) 0.000 18.834 ( 0.000 0.000 0.000) 0.000 19.050 ( 0.000 0.000 0.000) 0.000 19.172 ( 0.000 0.000 0.000) 0.000 19.523 ( 0.000 0.000 0.000) 0.000 19.727 ( 0.000 0.000 0.000) 0.000 19.890 ( 0.000 0.000 0.000) 0.000 20.097 ( 0.000 0.000 0.000) 0.000 20.416 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/29) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( 2.318 2.318 23.160) 23.391 0.803 ( 2.731 2.731 24.622) 24.923 1.517 ( 19.157 19.157 23.729) 36.015 2.097 ( -6.942 -6.942 -3.189) 10.323 2.259 ( 2.144 2.144 -5.033) 5.876 2.443 ( -2.134 -2.134 8.714) 9.221 3.145 ( -5.125 -5.125 -18.002) 19.406 3.319 ( -9.846 -9.846 -4.217) 14.549 3.561 ( 1.209 1.209 7.994) 8.174 3.682 ( 4.829 4.829 6.530) 9.449 3.688 ( 6.208 6.208 8.986) 12.562 3.780 ( 2.974 2.974 0.282) 4.215 3.836 ( 1.105 1.105 2.878) 3.275 3.839 ( 5.013 5.013 7.113) 10.042 4.249 ( 2.639 2.639 4.707) 6.006 5.061 ( -1.630 -1.630 -0.898) 2.474 5.120 ( 1.831 1.831 -1.915) 3.221 5.222 ( -0.143 -0.143 7.049) 7.052 5.260 ( -0.563 -0.563 -2.584) 2.704 5.579 ( -6.681 -6.681 -7.353) 11.973 5.663 ( -6.048 -6.048 -2.608) 8.943 5.952 ( 1.133 1.133 -13.243) 13.340 6.199 ( -5.763 -5.763 -1.508) 8.288 6.222 ( -5.175 -5.175 -2.459) 7.721 6.624 ( -4.110 -4.110 -4.111) 7.119 6.805 ( -0.561 -0.561 -3.688) 3.772 6.822 ( -0.635 -0.635 -3.043) 3.172 6.865 ( 0.408 0.408 -5.253) 5.285 7.001 ( -3.264 -3.264 -5.590) 7.250 7.019 ( -2.595 -2.595 -1.565) 3.989 7.128 ( -4.552 -4.552 -8.956) 11.029 7.146 ( -1.509 -1.509 -4.814) 5.266 7.226 ( -1.227 -1.227 3.435) 3.848 7.311 ( -3.515 -3.515 -2.157) 5.419 7.367 ( 2.268 2.268 -3.678) 4.880 7.458 ( 1.906 1.906 0.050) 2.696 7.522 ( 2.198 2.198 -5.082) 5.958 7.682 ( 2.650 2.650 -8.287) 9.095 7.760 ( -0.183 -0.183 -0.244) 0.356 7.824 ( 2.443 2.443 -1.939) 3.962 7.858 ( 1.303 1.303 -3.432) 3.895 8.143 ( -8.023 -8.023 19.630) 22.673 8.535 ( 2.239 2.239 2.361) 3.950 8.549 ( 2.261 2.261 4.071) 5.177 8.552 ( 3.279 3.279 5.210) 6.975 8.668 ( -0.651 -0.651 -2.121) 2.312 8.777 ( 2.079 2.079 4.234) 5.155 8.787 ( 2.201 2.201 4.158) 5.194 9.383 ( -0.792 -0.792 -5.780) 5.888 9.427 ( -1.604 -1.604 0.730) 2.383 9.583 ( 2.170 2.170 -3.367) 4.556 9.584 ( 0.716 0.716 -3.284) 3.437 9.670 ( 4.840 4.840 4.248) 8.056 9.705 ( -3.310 -3.310 4.898) 6.775 9.826 ( 3.931 3.931 2.670) 6.167 9.917 ( 2.055 2.055 8.979) 9.438 10.171 ( 2.541 2.541 -1.940) 4.084 10.325 ( -0.433 -0.433 3.134) 3.193 10.349 ( 0.042 0.042 3.922) 3.922 10.662 ( 4.417 4.417 -1.348) 6.390 11.080 ( -5.084 -5.084 -7.729) 10.557 11.099 ( -5.814 -5.814 -5.571) 9.931 11.229 ( -2.703 -2.703 -6.390) 7.446 11.590 ( -1.568 -1.568 -1.113) 2.482 11.618 ( -4.317 -4.317 -1.007) 6.188 11.659 ( 1.698 1.698 6.427) 6.861 11.928 ( 4.715 4.715 2.557) 7.141 11.979 ( 4.459 4.459 5.709) 8.507 12.469 ( 4.596 4.596 -7.364) 9.823 12.597 ( -0.708 -0.708 -4.500) 4.610 12.665 ( 5.502 5.502 -2.960) 8.325 12.692 ( -0.785 -0.785 10.671) 10.729 12.750 ( 2.973 2.973 8.902) 9.845 12.813 ( 1.823 1.823 7.193) 7.641 13.182 ( -2.433 -2.433 -9.965) 10.543 13.389 ( -2.443 -2.443 -3.496) 4.915 13.430 ( -4.178 -4.178 -0.669) 5.946 13.724 ( 4.940 4.940 -2.389) 7.383 13.724 ( 2.707 2.707 -1.746) 4.207 13.852 ( -4.675 -4.675 6.948) 9.591 13.930 ( -1.366 -1.366 11.449) 11.611 14.539 ( 1.536 1.536 -0.945) 2.369 14.542 ( 0.349 0.349 -0.802) 0.941 14.614 ( -0.679 -0.679 4.124) 4.235 18.100 ( 0.054 0.054 -0.714) 0.718 18.106 ( 0.098 0.098 -0.677) 0.691 18.725 ( -2.566 -2.566 -9.609) 10.272 18.810 ( -5.833 -5.833 -3.337) 8.898 18.905 ( -1.177 -1.177 -3.034) 3.460 19.072 ( 0.456 0.456 0.431) 0.775 19.280 ( -1.285 -1.285 -1.608) 2.426 19.375 ( -2.957 -2.957 2.865) 5.069 19.627 ( 5.331 5.331 -0.857) 7.588 19.713 ( 1.701 1.701 8.165) 8.512 20.019 ( 0.849 0.849 2.190) 2.497 20.521 ( 1.681 1.681 -4.087) 4.728 ======================= Grid point 11 (7/29) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( 11.881 -3.162 24.002) 26.968 1.307 ( -9.098 16.204 19.608) 27.015 1.914 ( -4.189 -11.550 -3.398) 12.747 1.990 ( 6.129 8.403 9.845) 14.321 2.172 ( -1.759 -2.791 -3.177) 4.580 2.481 ( -9.869 -4.518 2.078) 11.051 2.780 ( -3.416 -11.615 -13.912) 18.442 3.108 ( -11.889 -9.548 -3.471) 15.639 3.736 ( 0.232 4.142 8.948) 9.863 3.802 ( 5.454 3.322 3.094) 7.096 3.826 ( 3.674 3.395 3.690) 6.216 3.891 ( 2.370 7.741 2.509) 8.475 4.008 ( 8.555 6.577 11.634) 15.868 4.144 ( 4.899 13.717 14.019) 20.216 4.394 ( 2.521 4.783 7.390) 9.157 5.007 ( -0.944 -3.193 -1.874) 3.821 5.049 ( -0.312 -4.910 -6.824) 8.412 5.222 ( 1.296 0.987 -3.513) 3.872 5.280 ( -4.831 -4.409 0.822) 6.592 5.363 ( -0.328 -6.830 -2.174) 7.175 5.551 ( -3.235 -5.070 -3.981) 7.212 5.768 ( -2.178 2.545 -12.983) 13.408 6.000 ( -0.813 -13.931 0.133) 13.956 6.176 ( -10.701 -0.931 -1.926) 10.913 6.521 ( -3.347 -3.745 -2.006) 5.408 6.686 ( -1.838 -5.998 -5.941) 8.640 6.741 ( 0.417 -2.353 -3.994) 4.654 6.765 ( -0.568 -3.254 -6.321) 7.132 6.847 ( -2.272 -2.088 -6.053) 6.794 6.944 ( -3.744 -3.324 -1.311) 5.176 7.015 ( 0.967 -0.231 -2.740) 2.914 7.092 ( -1.341 0.742 -3.207) 3.554 7.154 ( -2.975 -5.410 -2.676) 6.729 7.290 ( 7.744 0.171 -5.920) 9.749 7.366 ( -0.485 -0.861 6.226) 6.304 7.427 ( 2.253 3.377 -7.886) 8.869 7.520 ( -1.630 -0.773 2.328) 2.946 7.602 ( 4.118 3.396 -7.215) 8.975 7.769 ( -0.648 1.621 -0.700) 1.881 7.832 ( -1.418 1.004 -1.244) 2.136 7.856 ( -1.763 7.916 -6.489) 10.386 8.286 ( -5.627 -12.377 20.403) 24.518 8.564 ( 1.734 0.205 -1.279) 2.164 8.607 ( 0.490 2.500 -0.197) 2.555 8.656 ( 0.301 0.671 1.324) 1.515 8.701 ( 2.746 5.771 4.931) 8.072 8.871 ( 4.351 2.785 3.734) 6.375 8.913 ( 0.649 4.965 4.497) 6.730 9.278 ( 0.420 -0.873 -7.199) 7.264 9.429 ( -2.267 -2.097 2.637) 4.060 9.547 ( 1.624 0.240 -0.585) 1.743 9.584 ( 0.218 3.602 -3.774) 5.222 9.717 ( -0.382 -4.534 5.047) 6.796 9.802 ( 5.468 6.905 0.593) 8.828 9.928 ( 4.021 3.680 4.092) 6.816 10.062 ( 1.122 0.413 6.643) 6.749 10.196 ( 2.618 3.164 0.897) 4.203 10.314 ( 2.234 -4.136 2.065) 5.134 10.443 ( -3.641 3.202 2.308) 5.370 10.728 ( 4.179 4.387 1.262) 6.189 10.881 ( -0.412 -8.901 -3.830) 9.699 11.009 ( -7.578 1.955 -2.878) 8.339 11.116 ( -4.261 -1.971 -4.097) 6.231 11.495 ( -1.905 -5.007 -4.038) 6.709 11.522 ( -4.215 -4.925 -2.357) 6.897 11.805 ( 2.601 5.339 4.472) 7.434 12.016 ( 5.339 1.263 3.202) 6.353 12.120 ( 1.016 5.994 3.140) 6.843 12.416 ( 8.294 1.929 -6.586) 10.765 12.521 ( 0.915 1.336 -5.485) 5.719 12.668 ( 6.831 1.661 -5.295) 8.801 12.817 ( -0.038 2.723 2.659) 3.806 12.886 ( -1.154 1.765 2.638) 3.378 12.936 ( -1.270 4.937 3.534) 6.203 13.062 ( -4.568 -4.927 3.692) 7.666 13.321 ( -3.638 1.296 -4.331) 5.803 13.377 ( -2.780 -1.219 -1.353) 3.323 13.635 ( 10.505 -5.090 -1.723) 11.799 13.828 ( -4.861 1.905 2.350) 5.726 13.914 ( -2.184 3.002 4.675) 5.970 14.052 ( -1.370 -2.303 8.601) 9.009 14.518 ( 2.407 -1.822 0.996) 3.179 14.563 ( -1.159 -0.265 1.098) 1.619 14.674 ( -1.975 -0.091 4.343) 4.772 18.091 ( 0.030 -0.084 -0.136) 0.162 18.096 ( -0.366 -0.274 -0.848) 0.963 18.554 ( -0.883 -2.469 -8.165) 8.576 18.673 ( -2.268 -6.099 -2.661) 7.030 18.843 ( -2.373 -0.896 -2.971) 3.906 19.083 ( 1.499 -0.389 0.901) 1.791 19.222 ( 2.322 -2.252 -1.739) 3.673 19.409 ( -7.296 1.870 1.386) 7.658 19.682 ( 3.367 5.088 -2.256) 6.505 19.839 ( 0.819 -0.363 7.956) 8.006 20.063 ( -0.247 0.440 2.259) 2.314 20.482 ( 4.103 1.945 -4.800) 6.607 ======================= Grid point 12 (8/29) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( 7.738 1.121 20.433) 21.878 1.621 ( 1.187 -13.428 -3.540) 13.938 1.775 ( -5.710 8.037 12.795) 16.152 2.063 ( -1.273 -1.977 -4.210) 4.822 2.145 ( -10.136 0.663 2.669) 10.502 2.369 ( -10.734 -5.698 -7.212) 14.132 2.503 ( -5.639 -12.930 4.029) 14.670 2.988 ( -13.703 -4.046 0.342) 14.292 3.825 ( 6.411 1.064 0.632) 6.530 3.889 ( 6.905 3.148 1.470) 7.729 4.009 ( 1.527 5.439 1.748) 5.914 4.037 ( -0.043 5.298 8.879) 10.340 4.203 ( 4.907 0.208 4.271) 6.509 4.528 ( 1.490 11.009 6.156) 12.701 4.613 ( 3.195 10.388 13.943) 17.678 4.790 ( 2.546 -10.214 -8.035) 13.243 4.952 ( 2.527 -1.966 -3.145) 4.488 5.067 ( -2.527 -13.253 -6.867) 15.139 5.206 ( 1.997 4.239 -4.855) 6.748 5.322 ( 1.975 -2.471 3.263) 4.545 5.438 ( -3.131 -2.578 -2.515) 4.772 5.634 ( -3.519 -1.797 -6.703) 7.781 5.930 ( -3.925 -3.061 6.305) 8.033 6.122 ( -9.221 -2.448 -1.805) 9.710 6.468 ( -2.584 -2.062 0.575) 3.355 6.542 ( -4.015 -4.034 -2.065) 6.055 6.631 ( -5.335 -2.174 -3.107) 6.545 6.686 ( 4.291 -1.438 -0.969) 4.629 6.773 ( 2.568 0.140 -2.889) 3.868 6.884 ( -1.211 -2.814 -0.318) 3.080 6.996 ( -0.417 1.780 -2.007) 2.715 7.051 ( -1.804 -1.812 -1.108) 2.787 7.093 ( -1.609 0.962 -1.321) 2.293 7.200 ( 10.282 1.507 -6.027) 12.013 7.379 ( 0.962 3.253 -5.043) 6.078 7.432 ( -1.208 -1.910 4.560) 5.090 7.537 ( -3.261 -2.247 2.987) 4.961 7.574 ( 1.918 5.754 -6.515) 8.901 7.780 ( -0.617 0.562 0.079) 0.838 7.823 ( -1.858 4.420 -5.132) 7.023 7.877 ( -2.693 6.263 -5.328) 8.653 8.364 ( -4.320 -14.854 17.544) 23.390 8.534 ( 2.485 -0.448 -1.248) 2.817 8.627 ( -0.524 3.348 -2.795) 4.393 8.695 ( -0.642 0.349 1.952) 2.084 8.841 ( 3.992 4.997 2.363) 6.818 8.934 ( 5.465 1.355 0.412) 5.646 9.025 ( 0.265 2.504 2.268) 3.389 9.165 ( 0.434 -0.137 -6.049) 6.066 9.432 ( -3.195 -1.755 1.667) 4.008 9.559 ( -0.092 0.657 0.481) 0.819 9.579 ( 0.873 3.005 -3.400) 4.621 9.718 ( 0.635 -5.143 4.983) 7.189 9.879 ( 6.917 6.720 -3.754) 10.349 10.038 ( 3.075 2.048 4.553) 5.863 10.096 ( 1.399 -3.284 2.026) 4.104 10.270 ( -0.014 0.305 1.818) 1.844 10.313 ( 3.338 -0.462 4.538) 5.652 10.456 ( -1.266 -0.795 -1.872) 2.395 10.684 ( 2.924 -5.492 -1.762) 6.466 10.863 ( 0.068 1.504 3.353) 3.676 11.052 ( -5.356 0.976 -1.431) 5.630 11.080 ( -7.116 5.993 0.709) 9.331 11.354 ( -1.950 -3.775 -5.836) 7.219 11.431 ( -3.214 -3.483 -0.523) 4.768 11.904 ( 1.466 2.448 1.071) 3.047 12.043 ( 4.615 -0.071 0.027) 4.616 12.246 ( 0.843 4.977 2.298) 5.546 12.356 ( 10.454 0.037 -3.054) 10.892 12.482 ( 4.266 1.981 -3.491) 5.858 12.578 ( 4.800 -1.412 -4.284) 6.586 12.855 ( -4.283 8.750 -7.363) 12.212 12.918 ( -0.951 3.905 -3.293) 5.195 13.030 ( -1.976 1.775 1.812) 3.215 13.082 ( -5.789 -5.615 6.842) 10.576 13.304 ( -2.670 0.921 -0.660) 2.900 13.352 ( -1.707 3.347 -4.658) 5.985 13.558 ( 10.296 -5.633 2.722) 12.048 13.860 ( -5.100 -5.401 6.387) 9.797 14.030 ( -1.182 3.225 3.150) 4.660 14.099 ( -1.093 -0.472 0.742) 1.402 14.515 ( 2.380 -1.940 2.069) 3.703 14.568 ( -1.834 -3.138 3.253) 4.878 14.719 ( -2.897 -1.923 3.639) 5.034 18.075 ( -0.351 -0.623 -0.509) 0.878 18.096 ( -0.807 -0.012 0.445) 0.922 18.441 ( 0.440 0.423 -4.858) 4.896 18.584 ( 0.343 -3.039 -0.090) 3.060 18.803 ( -3.532 0.363 -1.835) 3.997 19.088 ( 2.457 -1.932 2.167) 3.803 19.178 ( 2.092 0.674 -2.449) 3.291 19.446 ( -7.766 1.681 -0.194) 7.948 19.707 ( 2.587 3.954 -3.163) 5.686 19.923 ( 0.357 -2.546 6.000) 6.528 20.088 ( -1.816 -0.809 1.461) 2.467 20.449 ( 6.336 2.881 -4.234) 8.147 ======================= Grid point 19 (9/29) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( 2.677 2.677 22.975) 23.285 1.501 ( 3.042 3.042 17.349) 17.875 1.843 ( -9.229 -9.229 5.953) 14.345 2.000 ( -3.856 -3.856 -4.818) 7.277 2.098 ( -2.878 -2.878 -5.375) 6.742 2.291 ( -13.213 -13.213 -3.898) 19.088 2.605 ( -8.365 -8.365 1.815) 11.968 2.877 ( -14.513 -14.513 0.277) 20.526 3.898 ( 3.944 3.944 7.054) 8.993 3.907 ( 5.443 5.443 1.031) 7.766 3.963 ( 5.949 5.949 0.473) 8.427 3.992 ( 4.163 4.163 8.589) 10.412 4.280 ( 5.146 5.146 6.655) 9.861 4.391 ( 6.213 6.213 6.491) 10.925 4.579 ( 4.546 4.546 12.359) 13.932 4.916 ( -1.125 -1.125 -6.578) 6.767 4.989 ( -0.554 -0.554 0.999) 1.269 5.160 ( 2.016 2.016 -8.895) 9.341 5.167 ( -8.299 -8.299 -1.812) 11.876 5.338 ( 0.542 0.542 -0.824) 1.126 5.524 ( -1.123 -1.123 -13.695) 13.787 5.537 ( -3.325 -3.325 2.649) 5.397 5.986 ( -7.111 -7.111 2.559) 10.377 6.010 ( -7.277 -7.277 2.290) 10.543 6.460 ( -3.289 -3.289 0.618) 4.692 6.554 ( -4.929 -4.929 -3.768) 7.924 6.594 ( -6.035 -6.035 -4.012) 9.430 6.759 ( 2.216 2.216 -2.287) 3.880 6.773 ( 1.261 1.261 -2.591) 3.145 6.919 ( -0.421 -0.421 0.633) 0.869 6.971 ( 0.956 0.956 -4.469) 4.669 7.030 ( -1.557 -1.557 -2.106) 3.046 7.079 ( -2.325 -2.325 -2.510) 4.137 7.290 ( 2.406 2.406 -4.735) 5.831 7.358 ( 7.182 7.182 -9.302) 13.772 7.437 ( -2.096 -2.096 5.897) 6.600 7.527 ( -2.701 -2.701 2.814) 4.745 7.538 ( 7.448 7.448 -12.529) 16.368 7.719 ( -0.559 -0.559 -2.508) 2.630 7.793 ( -0.965 -0.965 -0.058) 1.365 7.818 ( -0.150 -0.150 -0.829) 0.856 8.449 ( -10.923 -10.923 18.115) 23.807 8.572 ( 1.978 1.978 -1.965) 3.419 8.582 ( 1.012 1.012 -2.533) 2.910 8.687 ( 0.482 0.482 2.047) 2.158 8.831 ( 6.121 6.121 3.426) 9.310 8.987 ( 3.838 3.838 1.151) 5.548 8.987 ( 3.826 3.826 2.399) 5.919 9.170 ( 0.760 0.760 -8.722) 8.788 9.425 ( -3.668 -3.668 3.150) 6.069 9.556 ( 0.096 0.096 -0.265) 0.298 9.556 ( 1.699 1.699 -2.092) 3.186 9.757 ( -3.197 -3.197 3.474) 5.701 9.875 ( 7.493 7.493 -3.944) 11.307 10.049 ( 3.742 3.742 4.652) 7.047 10.169 ( 0.344 0.344 5.102) 5.125 10.238 ( 2.141 2.141 1.460) 3.362 10.388 ( 0.128 0.128 2.203) 2.210 10.430 ( -0.921 -0.921 2.251) 2.600 10.816 ( 3.063 3.063 1.968) 4.758 10.834 ( -2.095 -2.095 -1.367) 3.263 10.899 ( -2.705 -2.705 1.419) 4.080 11.015 ( -3.270 -3.270 -1.734) 4.939 11.374 ( -4.261 -4.261 -5.004) 7.832 11.420 ( -3.609 -3.609 -3.618) 6.257 11.905 ( 4.799 4.799 1.782) 7.017 12.114 ( 1.797 1.797 -3.673) 4.466 12.174 ( 3.141 3.141 5.952) 7.427 12.470 ( 3.080 3.080 -3.094) 5.343 12.481 ( 9.067 9.067 -4.328) 13.533 12.672 ( 5.140 5.140 -8.080) 10.869 12.733 ( -0.431 -0.431 -7.619) 7.643 12.884 ( 0.635 0.635 -2.272) 2.443 12.957 ( 1.556 1.556 -2.415) 3.267 13.090 ( -6.140 -6.140 9.101) 12.579 13.250 ( -0.136 -0.136 -1.235) 1.250 13.326 ( -1.446 -1.446 -1.999) 2.860 13.723 ( -3.448 -3.448 4.822) 6.858 13.846 ( 5.189 5.189 1.166) 7.431 13.965 ( -2.925 -2.925 7.376) 8.456 14.103 ( -2.722 -2.722 2.482) 4.581 14.564 ( -2.625 -2.625 4.754) 6.032 14.572 ( -0.635 -0.635 2.095) 2.279 14.707 ( -3.435 -3.435 5.585) 7.402 18.079 ( -0.619 -0.619 -0.349) 0.942 18.087 ( -0.581 -0.581 0.136) 0.833 18.441 ( 0.431 0.431 -6.485) 6.513 18.625 ( -1.982 -1.982 0.346) 2.825 18.759 ( -2.039 -2.039 -3.411) 4.467 19.124 ( 1.784 1.784 1.434) 2.902 19.221 ( 0.299 0.299 -1.815) 1.864 19.333 ( -3.117 -3.117 -0.311) 4.419 19.698 ( 3.767 3.767 -2.876) 6.055 19.947 ( -1.093 -1.093 7.210) 7.374 20.078 ( -2.013 -2.013 1.756) 3.345 20.480 ( 6.134 6.134 -5.900) 10.492 ======================= Grid point 20 (10/29) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.601 ( 8.412 -13.004 13.004) 20.223 1.704 ( 2.959 -9.956 9.956) 14.387 1.844 ( -2.332 -2.219 2.219) 3.910 1.942 ( -6.579 -0.729 0.729) 6.659 1.979 ( -15.693 -1.408 1.408) 15.819 2.090 ( -17.295 0.016 -0.016) 17.295 2.555 ( -5.245 -13.345 13.345) 19.588 2.768 ( -20.138 -5.132 5.132) 21.406 3.945 ( 8.661 0.651 -0.651) 8.710 3.991 ( 6.474 2.248 -2.248) 7.212 4.026 ( 2.270 3.590 -3.590) 5.561 4.164 ( 2.747 -3.546 3.546) 5.717 4.266 ( 0.600 -2.256 2.256) 3.247 4.491 ( -6.129 3.806 -3.806) 8.157 4.836 ( 12.340 -0.970 0.970) 12.416 4.841 ( -1.640 -6.481 6.481) 9.311 4.981 ( 10.286 1.224 -1.224) 10.431 5.011 ( -3.319 0.480 -0.480) 3.388 5.154 ( 2.160 5.321 -5.321) 7.829 5.293 ( -5.454 5.264 -5.264) 9.228 5.408 ( 3.225 -0.561 0.561) 3.321 5.530 ( -7.171 -2.715 2.715) 8.134 5.948 ( -5.756 -6.510 6.510) 10.858 5.987 ( -9.998 -3.970 3.970) 11.466 6.453 ( -2.804 -2.510 2.510) 4.524 6.473 ( -4.171 -1.918 1.918) 4.976 6.517 ( -6.899 -0.935 0.935) 7.024 6.751 ( 4.722 0.346 -0.346) 4.747 6.776 ( 2.553 2.211 -2.211) 4.036 6.920 ( 3.949 -1.324 1.324) 4.370 6.941 ( -0.763 3.106 -3.106) 4.458 7.016 ( -2.823 -0.845 0.845) 3.065 7.026 ( -3.071 2.525 -2.525) 4.710 7.262 ( 5.056 3.007 -3.007) 6.607 7.354 ( 9.211 6.242 -6.242) 12.757 7.457 ( -0.223 2.633 -2.633) 3.730 7.503 ( 3.097 4.839 -4.839) 7.512 7.526 ( -4.260 -2.937 2.937) 5.950 7.699 ( -3.368 2.150 -2.150) 4.537 7.784 ( 0.023 -0.672 0.672) 0.951 7.813 ( -2.070 0.759 -0.760) 2.332 8.496 ( -9.591 -13.821 13.821) 21.772 8.558 ( 2.908 1.229 -1.229) 3.388 8.584 ( 0.544 2.848 -2.848) 4.064 8.714 ( -0.056 -1.765 1.765) 2.496 8.932 ( 7.029 1.985 -1.985) 7.569 9.000 ( 4.832 3.281 -3.281) 6.699 9.052 ( 2.816 1.500 -1.500) 3.525 9.091 ( 0.919 4.222 -4.222) 6.041 9.420 ( -3.917 -3.811 3.811) 6.662 9.554 ( 0.513 1.412 -1.412) 2.062 9.555 ( -0.289 0.313 -0.313) 0.529 9.748 ( -3.727 -2.915 2.915) 5.558 9.899 ( 6.823 6.683 -6.683) 11.657 10.129 ( 4.851 -2.245 2.245) 5.798 10.195 ( 3.276 -1.186 1.186) 3.681 10.286 ( -0.479 0.684 -0.684) 1.079 10.408 ( 1.353 -2.412 2.412) 3.670 10.427 ( -0.581 -1.342 1.342) 1.984 10.768 ( 4.616 -4.495 4.495) 7.857 10.889 ( 0.272 -0.594 0.594) 0.884 10.942 ( -8.263 1.737 -1.737) 8.621 10.959 ( -5.793 0.724 -0.724) 5.883 11.291 ( -0.426 -0.285 0.285) 0.586 11.353 ( -4.721 1.083 -1.083) 4.963 11.971 ( 6.207 0.383 -0.383) 6.230 12.071 ( 2.047 3.877 -3.877) 5.852 12.254 ( -0.172 -0.251 0.251) 0.394 12.497 ( 10.345 2.011 -2.011) 10.729 12.528 ( 7.424 2.847 -2.847) 8.446 12.603 ( 7.678 5.464 -5.464) 10.893 12.680 ( -3.885 6.152 -6.152) 9.528 12.859 ( 3.278 4.717 -4.717) 7.433 12.946 ( -2.729 6.227 -6.227) 9.219 13.113 ( -6.290 -8.419 8.419) 13.466 13.264 ( -1.345 1.294 -1.294) 2.272 13.281 ( -2.011 0.036 -0.036) 2.012 13.725 ( 0.107 -7.020 7.020) 9.928 13.908 ( 2.943 -3.053 3.053) 5.225 14.033 ( -2.163 3.280 -3.280) 5.118 14.065 ( -4.611 -4.456 4.456) 7.808 14.576 ( -0.297 -3.312 3.312) 4.694 14.589 ( -3.390 -4.222 4.222) 6.866 14.725 ( -4.878 -5.009 5.009) 8.602 18.070 ( -0.345 -0.624 0.624) 0.948 18.084 ( -1.464 -0.398 0.398) 1.568 18.395 ( 1.761 3.463 -3.463) 5.205 18.617 ( 1.864 -2.077 2.077) 3.479 18.713 ( -4.681 1.533 -1.533) 5.158 19.174 ( 3.176 2.736 -2.736) 5.007 19.177 ( 3.278 -3.389 3.389) 5.806 19.315 ( -7.667 1.396 -1.396) 7.917 19.705 ( 3.377 3.351 -3.351) 5.819 20.001 ( -0.375 -4.623 4.623) 6.548 20.066 ( -4.175 -1.815 1.815) 4.901 20.482 ( 8.042 6.368 -6.368) 12.074 ======================= Grid point 82 (11/29) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 11.748 11.748 11.748) 20.348 0.940 ( 11.748 11.748 11.748) 20.348 1.880 ( -7.514 -7.514 -7.514) 13.014 1.978 ( 11.313 11.313 11.313) 19.595 2.290 ( -4.385 -4.385 -4.385) 7.595 2.290 ( -4.385 -4.385 -4.385) 7.595 2.953 ( -11.242 -11.242 -11.242) 19.471 2.953 ( -11.242 -11.242 -11.242) 19.471 3.654 ( 5.238 5.238 5.238) 9.073 3.832 ( 4.800 4.800 4.800) 8.313 3.832 ( 4.800 4.800 4.800) 8.313 3.878 ( 3.454 3.454 3.454) 5.982 4.038 ( 10.431 10.431 10.431) 18.067 4.038 ( 10.431 10.431 10.431) 18.067 4.358 ( 4.763 4.763 4.763) 8.249 5.008 ( -1.885 -1.885 -1.885) 3.266 5.157 ( -2.636 -2.636 -2.636) 4.566 5.157 ( -2.636 -2.636 -2.636) 4.566 5.260 ( 0.661 0.661 0.661) 1.145 5.467 ( -3.596 -3.596 -3.596) 6.229 5.467 ( -3.596 -3.596 -3.596) 6.229 5.935 ( -3.780 -3.780 -3.780) 6.547 6.016 ( -6.795 -6.795 -6.795) 11.769 6.016 ( -6.795 -6.795 -6.795) 11.769 6.508 ( -3.633 -3.633 -3.633) 6.293 6.743 ( -5.323 -5.323 -5.323) 9.220 6.743 ( -5.323 -5.323 -5.323) 9.220 6.865 ( -0.801 -0.801 -0.801) 1.387 6.876 ( -3.442 -3.442 -3.442) 5.961 6.876 ( -3.442 -3.442 -3.442) 5.961 7.089 ( -1.147 -1.147 -1.147) 1.986 7.089 ( -1.147 -1.147 -1.147) 1.986 7.130 ( -3.816 -3.816 -3.816) 6.609 7.301 ( 1.790 1.790 1.790) 3.100 7.430 ( -0.501 -0.501 -0.501) 0.867 7.430 ( -0.501 -0.501 -0.501) 0.867 7.547 ( -0.980 -0.980 -0.980) 1.698 7.765 ( 0.762 0.762 0.762) 1.320 7.765 ( 0.762 0.762 0.762) 1.320 7.889 ( -2.364 -2.364 -2.364) 4.094 7.920 ( 0.655 0.655 0.655) 1.135 7.920 ( 0.655 0.655 0.655) 1.135 8.597 ( 1.452 1.452 1.452) 2.515 8.597 ( 1.452 1.452 1.452) 2.515 8.649 ( -0.563 -0.563 -0.563) 0.975 8.682 ( 5.419 5.419 5.419) 9.387 8.883 ( 4.461 4.461 4.461) 7.726 8.883 ( 4.461 4.461 4.461) 7.726 9.362 ( -1.672 -1.672 -1.672) 2.897 9.362 ( -1.672 -1.672 -1.672) 2.897 9.591 ( -0.819 -0.819 -0.819) 1.418 9.635 ( 0.419 0.419 0.419) 0.726 9.635 ( 0.419 0.419 0.419) 0.726 9.838 ( 5.858 5.858 5.858) 10.146 9.977 ( 4.067 4.067 4.067) 7.044 9.977 ( 4.067 4.067 4.067) 7.044 10.264 ( 2.824 2.824 2.824) 4.891 10.331 ( 0.078 0.078 0.078) 0.135 10.331 ( 0.078 0.078 0.078) 0.135 10.764 ( 2.647 2.647 2.647) 4.585 10.933 ( -4.538 -4.538 -4.538) 7.860 10.933 ( -4.538 -4.538 -4.538) 7.860 11.106 ( -4.860 -4.860 -4.860) 8.418 11.509 ( -3.469 -3.469 -3.469) 6.009 11.509 ( -3.469 -3.469 -3.469) 6.009 11.793 ( 5.872 5.872 5.872) 10.171 12.067 ( 3.264 3.264 3.264) 5.654 12.067 ( 3.264 3.264 3.264) 5.654 12.565 ( -1.632 -1.632 -1.632) 2.826 12.651 ( 2.737 2.737 2.737) 4.741 12.651 ( 2.737 2.737 2.737) 4.741 12.843 ( 2.563 2.563 2.563) 4.440 12.843 ( 2.563 2.563 2.563) 4.440 12.854 ( 4.504 4.504 4.504) 7.801 13.026 ( -7.026 -7.026 -7.026) 12.169 13.343 ( -1.473 -1.473 -1.473) 2.552 13.343 ( -1.473 -1.473 -1.473) 2.552 13.662 ( -3.768 -3.768 -3.768) 6.526 13.879 ( 3.087 3.087 3.087) 5.348 13.879 ( 3.087 3.087 3.087) 5.348 13.898 ( 1.920 1.920 1.920) 3.326 14.524 ( -1.067 -1.067 -1.067) 1.848 14.591 ( 0.439 0.439 0.439) 0.761 14.591 ( 0.439 0.439 0.439) 0.761 18.097 ( -0.455 -0.455 -0.455) 0.787 18.097 ( -0.455 -0.455 -0.455) 0.787 18.642 ( -4.089 -4.089 -4.089) 7.083 18.642 ( -4.089 -4.089 -4.089) 7.083 18.848 ( -2.631 -2.631 -2.631) 4.556 19.092 ( 0.951 0.951 0.951) 1.648 19.290 ( -0.753 -0.753 -0.753) 1.303 19.290 ( -0.753 -0.753 -0.753) 1.303 19.755 ( 2.518 2.518 2.518) 4.361 19.755 ( 2.518 2.518 2.518) 4.361 20.043 ( 0.648 0.648 0.648) 1.123 20.557 ( 0.833 0.833 0.833) 1.443 ======================= Grid point 83 (12/29) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( 16.384 9.153 9.153) 20.880 1.437 ( -5.603 16.738 16.738) 24.324 1.689 ( -6.021 -5.974 -5.974) 10.374 2.045 ( -4.948 -7.090 -7.090) 11.181 2.108 ( 0.176 -2.596 -2.596) 3.676 2.225 ( -15.660 -2.892 -2.892) 16.185 2.524 ( -4.303 -13.737 -13.737) 19.897 2.760 ( -20.534 -4.802 -4.802) 21.628 3.846 ( 4.124 7.155 7.155) 10.927 3.952 ( 5.462 4.051 4.051) 7.915 3.959 ( 7.277 4.025 4.025) 9.239 4.016 ( 3.159 4.721 4.721) 7.386 4.259 ( 11.114 4.032 4.032) 12.491 4.418 ( 2.647 13.330 13.330) 19.036 4.501 ( 2.018 4.848 4.848) 7.147 4.944 ( 2.439 -5.710 -5.710) 8.435 4.992 ( 1.246 -0.764 -0.764) 1.650 5.094 ( -7.070 -3.881 -3.881) 8.951 5.297 ( 3.200 1.723 1.723) 4.022 5.334 ( 4.467 -2.821 -2.821) 5.989 5.454 ( -2.410 -2.711 -2.711) 4.528 5.736 ( -3.238 -9.980 -9.980) 14.480 5.789 ( -4.459 -1.736 -1.736) 5.090 5.960 ( -15.543 -1.397 -1.397) 15.668 6.428 ( -3.528 -1.734 -1.734) 4.296 6.542 ( -4.532 -6.013 -6.013) 9.636 6.584 ( -8.353 -5.058 -5.058) 10.998 6.783 ( 5.250 -1.890 -1.890) 5.891 6.846 ( 1.550 -0.227 -0.227) 1.583 6.873 ( -1.012 -0.073 -0.073) 1.017 7.017 ( -0.133 -2.009 -2.009) 2.844 7.046 ( -2.493 -2.158 -2.158) 3.941 7.076 ( -2.414 -0.813 -0.813) 2.674 7.359 ( 2.879 -2.223 -2.223) 4.263 7.361 ( -1.004 2.020 2.020) 3.028 7.446 ( -4.516 -0.082 -0.082) 4.517 7.504 ( 5.420 -1.419 -1.419) 5.780 7.684 ( 7.566 -4.115 -4.115) 9.546 7.776 ( 0.177 -0.208 -0.208) 0.343 7.812 ( -2.413 -0.044 -0.044) 2.414 7.928 ( -4.866 0.249 0.249) 4.879 8.067 ( -8.000 4.234 4.234) 9.993 8.592 ( 3.086 -0.896 -0.896) 3.336 8.645 ( -0.575 0.099 0.099) 0.592 8.650 ( -0.612 1.657 1.657) 2.422 8.846 ( 5.332 5.631 5.631) 9.584 9.000 ( 6.397 3.310 3.310) 7.927 9.015 ( 4.052 3.956 3.956) 6.908 9.254 ( 1.014 -4.296 -4.296) 6.159 9.356 ( -5.010 -0.173 -0.173) 5.016 9.566 ( 0.864 -0.381 -0.381) 1.018 9.631 ( 0.186 -0.137 -0.137) 0.269 9.670 ( -0.421 0.488 0.488) 0.808 9.988 ( 6.469 4.600 4.600) 9.175 10.058 ( 6.160 2.721 2.721) 7.263 10.099 ( 3.654 2.016 2.016) 4.634 10.283 ( 1.449 -1.263 -1.263) 2.300 10.306 ( 4.403 1.825 1.825) 5.104 10.414 ( -5.042 1.759 1.759) 5.622 10.785 ( 2.521 -5.066 -5.066) 7.594 10.831 ( 2.292 2.594 2.594) 4.325 10.909 ( -9.330 1.900 1.900) 9.709 10.995 ( -6.657 -2.483 -2.483) 7.526 11.394 ( -2.717 -4.401 -4.401) 6.791 11.419 ( -2.743 -2.468 -2.468) 4.439 11.935 ( 6.085 2.995 2.995) 7.414 12.107 ( 5.254 0.925 0.925) 5.414 12.185 ( -2.258 3.805 3.805) 5.836 12.515 ( 6.004 -1.031 -1.031) 6.179 12.624 ( 9.110 -0.473 -0.473) 9.135 12.757 ( 8.570 -5.105 -5.105) 11.206 12.830 ( -5.033 4.818 4.818) 8.471 12.885 ( -5.417 -2.561 -2.561) 6.516 12.931 ( -0.433 1.822 1.822) 2.613 12.984 ( -1.616 3.111 3.111) 4.687 13.284 ( -0.591 -1.404 -1.404) 2.071 13.358 ( -2.926 1.177 1.177) 3.366 13.565 ( -8.101 -2.915 -2.915) 9.090 13.848 ( 10.342 -0.883 -0.883) 10.417 13.996 ( -0.987 2.766 2.766) 4.034 14.030 ( -1.601 4.397 4.397) 6.421 14.503 ( -1.561 -0.166 -0.166) 1.578 14.558 ( 1.460 -1.291 -1.291) 2.337 14.632 ( -4.143 0.874 0.874) 4.324 18.078 ( -0.630 -0.841 -0.841) 1.346 18.083 ( -0.824 -0.348 -0.348) 0.960 18.515 ( 1.001 -3.216 -3.216) 4.657 18.582 ( -2.175 -1.237 -1.237) 2.791 18.772 ( -4.010 -2.244 -2.244) 5.114 19.115 ( 2.924 0.517 0.517) 3.014 19.232 ( 1.978 -1.431 -1.431) 2.830 19.323 ( -6.998 1.007 1.007) 7.141 19.775 ( 3.883 0.339 0.339) 3.913 19.857 ( -0.358 2.959 2.959) 4.200 20.049 ( -1.983 -0.289 -0.289) 2.025 20.574 ( 5.720 0.431 0.431) 5.752 ======================= Grid point 84 (13/29) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 9.869 0.000 0.000) 9.869 1.535 ( 4.090 -0.000 -0.000) 4.090 1.814 ( -2.375 0.000 0.000) 2.375 1.926 ( -11.148 -0.000 -0.000) 11.148 1.958 ( -13.403 -0.000 -0.000) 13.403 2.173 ( -14.134 -0.000 -0.000) 14.134 2.283 ( -4.257 -0.000 -0.000) 4.257 2.693 ( -21.723 -0.000 -0.000) 21.723 3.945 ( 8.504 -0.000 -0.000) 8.504 4.028 ( 7.625 -0.000 -0.000) 7.625 4.089 ( 2.764 -0.000 -0.000) 2.764 4.103 ( 2.207 0.000 0.000) 2.207 4.221 ( 2.715 -0.000 -0.000) 2.715 4.606 ( -4.279 -0.000 -0.000) 4.279 4.684 ( -12.092 -0.000 -0.000) 12.092 4.826 ( 14.718 0.000 0.000) 14.718 4.985 ( 12.223 -0.000 -0.000) 12.223 5.021 ( 5.750 -0.000 -0.000) 5.750 5.316 ( 3.622 -0.000 -0.000) 3.622 5.341 ( 5.279 0.000 0.000) 5.279 5.357 ( -4.668 -0.000 -0.000) 4.668 5.538 ( -6.121 -0.000 -0.000) 6.121 5.817 ( -9.051 -0.000 -0.000) 9.051 5.921 ( -14.566 -0.000 -0.000) 14.566 6.412 ( -3.128 -0.000 -0.000) 3.128 6.443 ( -4.743 -0.000 -0.000) 4.743 6.504 ( -7.966 -0.000 -0.000) 7.966 6.756 ( 6.275 -0.000 -0.000) 6.275 6.842 ( 4.686 -0.000 -0.000) 4.686 6.867 ( 1.855 -0.000 -0.000) 1.855 7.000 ( -1.035 -0.000 -0.000) 1.035 7.003 ( -2.789 0.000 0.000) 2.789 7.062 ( -3.455 -0.000 -0.000) 3.455 7.323 ( 3.307 -0.000 -0.000) 3.307 7.397 ( -1.702 -0.000 -0.000) 1.702 7.439 ( -5.068 -0.000 -0.000) 5.068 7.481 ( 10.354 -0.000 -0.000) 10.354 7.623 ( 0.284 -0.000 -0.000) 0.284 7.772 ( -0.405 -0.000 -0.000) 0.405 7.815 ( -2.711 -0.000 -0.000) 2.711 7.929 ( -4.506 -0.000 -0.000) 4.506 8.130 ( -7.149 -0.000 -0.000) 7.149 8.576 ( 3.279 -0.000 -0.000) 3.279 8.646 ( -0.411 -0.000 -0.000) 0.411 8.678 ( -1.064 -0.000 -0.000) 1.064 8.956 ( 6.267 -0.000 -0.000) 6.267 9.049 ( 7.488 -0.000 -0.000) 7.488 9.078 ( 4.254 -0.000 -0.000) 4.254 9.165 ( 0.292 -0.000 -0.000) 0.292 9.352 ( -5.323 -0.000 -0.000) 5.323 9.564 ( 0.468 -0.000 -0.000) 0.468 9.626 ( -0.764 -0.000 -0.000) 0.764 9.672 ( -0.675 -0.000 -0.000) 0.675 10.083 ( 4.005 -0.000 -0.000) 4.005 10.096 ( 5.210 -0.000 -0.000) 5.210 10.098 ( 9.862 0.000 0.000) 9.862 10.278 ( 1.111 -0.000 -0.000) 1.111 10.368 ( 2.507 -0.000 -0.000) 2.507 10.405 ( -4.146 0.000 0.000) 4.146 10.694 ( 4.724 -0.000 -0.000) 4.724 10.878 ( 0.423 -0.000 -0.000) 0.423 10.962 ( -7.012 -0.000 -0.000) 7.012 10.972 ( -12.734 0.000 0.000) 12.734 11.305 ( -0.102 -0.000 -0.000) 0.102 11.382 ( -2.054 -0.000 -0.000) 2.054 11.967 ( 5.618 -0.000 -0.000) 5.618 12.121 ( 4.924 -0.000 -0.000) 4.924 12.252 ( -3.937 -0.000 -0.000) 3.937 12.524 ( 9.524 -0.000 -0.000) 9.524 12.592 ( 8.662 -0.000 -0.000) 8.662 12.679 ( 11.200 0.000 0.000) 11.200 12.842 ( -7.063 -0.000 -0.000) 7.063 12.905 ( -5.774 -0.000 -0.000) 5.774 12.954 ( -0.307 -0.000 -0.000) 0.307 13.028 ( -1.880 -0.000 -0.000) 1.880 13.266 ( -2.291 -0.000 -0.000) 2.291 13.381 ( -2.888 -0.000 -0.000) 2.888 13.517 ( -7.675 -0.000 -0.000) 7.675 13.836 ( 9.289 -0.000 -0.000) 9.289 14.037 ( -0.596 -0.000 -0.000) 0.596 14.100 ( -1.229 -0.000 -0.000) 1.229 14.510 ( -2.147 -0.000 -0.000) 2.147 14.529 ( 0.922 -0.000 -0.000) 0.922 14.643 ( -5.087 -0.000 -0.000) 5.087 18.063 ( -0.539 -0.000 -0.000) 0.539 18.078 ( -1.356 -0.000 -0.000) 1.356 18.467 ( 2.204 -0.000 -0.000) 2.204 18.567 ( 0.439 -0.000 -0.000) 0.439 18.737 ( -5.537 -0.000 -0.000) 5.537 19.122 ( 3.963 -0.000 -0.000) 3.963 19.211 ( 1.544 -0.000 -0.000) 1.544 19.339 ( -8.000 -0.000 -0.000) 8.000 19.779 ( 3.414 -0.000 -0.000) 3.414 19.906 ( 0.186 -0.000 -0.000) 0.186 20.039 ( -3.765 -0.000 -0.000) 3.765 20.581 ( 7.718 -0.000 -0.000) 7.718 ======================= Grid point 89 (14/29) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( 25.153 -0.000 -0.000) 25.153 0.768 ( 25.153 -0.000 -0.000) 25.153 1.072 ( 36.848 -0.000 -0.000) 36.848 2.218 ( -1.730 0.000 0.000) 1.730 2.218 ( -1.730 0.000 0.000) 1.730 2.451 ( 12.221 -0.000 -0.000) 12.221 3.225 ( -18.460 0.000 0.000) 18.460 3.466 ( -3.205 0.000 0.000) 3.205 3.577 ( 8.914 -0.000 -0.000) 8.914 3.577 ( 8.914 -0.000 -0.000) 8.914 3.594 ( 8.516 -0.000 -0.000) 8.516 3.753 ( 1.469 -0.000 -0.000) 1.469 3.753 ( 1.469 -0.000 -0.000) 1.469 3.824 ( 0.427 -0.000 -0.000) 0.427 4.211 ( 4.170 -0.000 -0.000) 4.170 5.089 ( -0.346 0.000 0.000) 0.346 5.089 ( -0.346 0.000 0.000) 0.346 5.214 ( 8.351 -0.000 -0.000) 8.351 5.273 ( -3.703 0.000 0.000) 3.703 5.757 ( -3.281 0.000 0.000) 3.281 5.757 ( -3.281 0.000 0.000) 3.281 5.889 ( -14.910 0.000 0.000) 14.910 6.298 ( -2.127 0.000 0.000) 2.127 6.298 ( -2.127 0.000 0.000) 2.127 6.703 ( -5.155 0.000 0.000) 5.155 6.816 ( -2.763 0.000 0.000) 2.763 6.816 ( -2.763 0.000 0.000) 2.763 6.837 ( -5.928 0.000 0.000) 5.928 7.054 ( -4.493 0.000 0.000) 4.493 7.054 ( -4.493 0.000 0.000) 4.493 7.152 ( 1.739 -0.000 -0.000) 1.739 7.238 ( -9.155 0.000 0.000) 9.155 7.238 ( -9.155 0.000 0.000) 9.155 7.309 ( 0.789 -0.000 -0.000) 0.789 7.360 ( -5.392 0.000 0.000) 5.392 7.413 ( -2.830 0.000 0.000) 2.830 7.487 ( -1.228 0.000 0.000) 1.228 7.654 ( -10.646 0.000 0.000) 10.646 7.774 ( -0.234 0.000 0.000) 0.234 7.774 ( -0.234 0.000 0.000) 0.234 7.832 ( -1.210 0.000 0.000) 1.210 8.288 ( 18.565 -0.000 -0.000) 18.565 8.499 ( 5.307 -0.000 -0.000) 5.307 8.499 ( 5.307 -0.000 -0.000) 5.307 8.501 ( 3.227 -0.000 -0.000) 3.227 8.686 ( -3.128 0.000 0.000) 3.128 8.757 ( 3.846 -0.000 -0.000) 3.846 8.757 ( 3.846 -0.000 -0.000) 3.846 9.376 ( -6.588 0.000 0.000) 6.588 9.451 ( 0.426 -0.000 -0.000) 0.426 9.571 ( -3.381 0.000 0.000) 3.381 9.571 ( -3.381 0.000 0.000) 3.381 9.575 ( 3.259 -0.000 -0.000) 3.259 9.776 ( 4.805 -0.000 -0.000) 4.805 9.776 ( 4.805 -0.000 -0.000) 4.805 9.869 ( 9.684 -0.000 -0.000) 9.684 10.134 ( -1.492 0.000 0.000) 1.492 10.345 ( 4.217 -0.000 -0.000) 4.217 10.345 ( 4.217 -0.000 -0.000) 4.217 10.563 ( -2.749 0.000 0.000) 2.749 11.184 ( -8.593 0.000 0.000) 8.593 11.184 ( -8.593 0.000 0.000) 8.593 11.244 ( -8.829 0.000 0.000) 8.829 11.570 ( 4.164 -0.000 -0.000) 4.164 11.736 ( 2.392 -0.000 -0.000) 2.392 11.736 ( 2.392 -0.000 -0.000) 2.392 11.820 ( 3.772 -0.000 -0.000) 3.772 11.853 ( 3.928 -0.000 -0.000) 3.928 12.406 ( -7.493 0.000 0.000) 7.493 12.579 ( -3.039 0.000 0.000) 3.039 12.606 ( -5.005 0.000 0.000) 5.005 12.703 ( 10.811 -0.000 -0.000) 10.811 12.703 ( 10.811 -0.000 -0.000) 10.811 12.768 ( 6.702 -0.000 -0.000) 6.702 13.198 ( -7.468 0.000 0.000) 7.468 13.444 ( -2.980 0.000 0.000) 2.980 13.539 ( -2.578 0.000 0.000) 2.578 13.633 ( -2.965 0.000 0.000) 2.965 13.633 ( -2.965 0.000 0.000) 2.965 13.930 ( 7.272 -0.000 -0.000) 7.272 14.001 ( 14.634 -0.000 -0.000) 14.634 14.515 ( -0.363 0.000 0.000) 0.363 14.515 ( -0.363 0.000 0.000) 0.363 14.627 ( 3.619 -0.000 -0.000) 3.619 18.099 ( -0.781 0.000 0.000) 0.781 18.099 ( -0.781 0.000 0.000) 0.781 18.766 ( -10.568 0.000 0.000) 10.568 18.919 ( -3.308 0.000 0.000) 3.308 18.919 ( -3.308 0.000 0.000) 3.308 19.054 ( -1.003 0.000 0.000) 1.003 19.425 ( -2.983 0.000 0.000) 2.983 19.427 ( 1.344 -0.000 -0.000) 1.344 19.427 ( 1.344 -0.000 -0.000) 1.344 19.681 ( 10.687 -0.000 -0.000) 10.687 20.005 ( 2.386 -0.000 -0.000) 2.386 20.485 ( -5.189 0.000 0.000) 5.189 ======================= Grid point 92 (15/29) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( 5.166 5.166 9.757) 12.189 1.578 ( -1.072 -1.072 5.831) 6.025 1.665 ( -0.109 -0.109 13.463) 13.464 1.864 ( -3.773 -3.773 -5.509) 7.669 1.931 ( -9.451 -9.451 -5.720) 14.538 2.009 ( -3.198 -3.198 -10.518) 11.449 2.341 ( -8.923 -8.923 1.767) 12.742 2.453 ( -13.965 -13.965 0.820) 19.766 4.040 ( 6.064 6.064 5.413) 10.141 4.055 ( 4.290 4.290 0.635) 6.100 4.100 ( 3.121 3.121 -0.631) 4.458 4.106 ( 3.491 3.491 6.810) 8.411 4.324 ( -1.433 -1.433 -7.528) 7.796 4.456 ( -1.280 -1.280 -1.562) 2.391 4.611 ( -5.460 -5.460 10.134) 12.741 5.004 ( 5.358 5.358 -0.111) 7.579 5.031 ( 7.843 7.843 0.909) 11.129 5.136 ( 5.290 5.290 8.399) 11.247 5.261 ( 5.007 5.007 -10.117) 12.349 5.389 ( 1.975 1.975 -2.211) 3.563 5.403 ( -5.647 -5.647 -0.529) 8.004 5.480 ( -1.816 -1.816 -11.780) 12.057 5.748 ( -9.475 -9.475 6.134) 14.737 5.768 ( -9.187 -9.187 3.274) 13.398 6.383 ( -1.853 -1.853 1.146) 2.860 6.421 ( -3.727 -3.727 -1.878) 5.595 6.436 ( -4.270 -4.270 -1.497) 6.222 6.837 ( 3.029 3.029 -1.623) 4.582 6.842 ( 3.416 3.416 -1.504) 5.060 6.922 ( 0.573 0.573 4.141) 4.219 6.973 ( -1.662 -1.662 -0.444) 2.392 6.985 ( -0.328 -0.328 -3.508) 3.539 7.021 ( -2.397 -2.397 -2.017) 3.945 7.331 ( 0.793 0.793 -3.092) 3.289 7.383 ( -1.518 -1.518 3.025) 3.710 7.406 ( -3.215 -3.215 1.795) 4.888 7.575 ( 5.369 5.369 1.298) 7.703 7.692 ( -0.058 -0.058 -5.330) 5.331 7.745 ( 5.104 5.104 -9.994) 12.328 7.775 ( -0.341 -0.341 0.212) 0.527 7.800 ( -0.157 -0.157 -2.889) 2.897 8.129 ( -10.778 -10.778 14.758) 21.216 8.615 ( 1.085 1.085 -1.419) 2.090 8.622 ( 1.397 1.397 -1.409) 2.427 8.676 ( -1.048 -1.048 2.346) 2.775 9.002 ( 5.732 5.732 4.342) 9.195 9.110 ( 4.110 4.110 -0.900) 5.882 9.115 ( 4.341 4.341 0.695) 6.178 9.174 ( -0.220 -0.220 -6.374) 6.382 9.305 ( -4.629 -4.629 3.019) 7.209 9.571 ( 0.887 0.887 -0.215) 1.273 9.602 ( 0.838 0.838 -3.122) 3.339 9.668 ( -2.778 -2.778 1.651) 4.262 10.097 ( 7.301 7.301 -4.687) 11.339 10.149 ( 3.424 3.424 2.701) 5.545 10.206 ( 1.846 1.846 2.260) 3.452 10.291 ( 1.199 1.199 0.820) 1.884 10.361 ( -2.963 -2.963 3.403) 5.398 10.389 ( -0.745 -0.745 0.452) 1.146 10.790 ( -1.020 -1.020 -1.636) 2.181 10.814 ( -1.675 -1.675 2.839) 3.698 10.882 ( 0.473 0.473 1.206) 1.379 10.891 ( -4.782 -4.782 -0.450) 6.777 11.322 ( 0.274 0.274 -2.648) 2.676 11.352 ( -1.238 -1.238 -2.348) 2.929 12.040 ( 4.281 4.281 1.100) 6.153 12.144 ( 0.239 0.239 -3.568) 3.584 12.204 ( -1.013 -1.013 4.167) 4.406 12.601 ( 5.095 5.095 0.899) 7.261 12.680 ( 3.978 3.978 -4.782) 7.384 12.746 ( 2.641 2.641 -4.478) 5.831 12.813 ( 5.249 5.249 -6.068) 9.587 12.878 ( -4.308 -4.308 8.227) 10.237 12.944 ( -0.789 -0.789 1.057) 1.537 12.989 ( 0.283 0.283 -1.807) 1.851 13.264 ( 0.669 0.669 -2.183) 2.379 13.282 ( -1.458 -1.458 -3.765) 4.293 13.487 ( -10.160 -10.160 9.352) 17.144 13.981 ( 1.789 1.789 1.117) 2.765 13.995 ( 4.787 4.787 -0.140) 6.771 14.068 ( -0.091 -0.091 -0.185) 0.226 14.499 ( -1.362 -1.362 2.637) 3.266 14.540 ( -1.571 -1.571 -0.990) 2.433 14.598 ( -3.858 -3.858 2.756) 6.113 18.061 ( -0.518 -0.518 -0.194) 0.758 18.065 ( -0.750 -0.750 -0.129) 1.069 18.484 ( 2.500 2.500 -4.016) 5.350 18.586 ( -0.812 -0.812 3.774) 3.945 18.679 ( -3.407 -3.407 -2.455) 5.408 19.171 ( 1.619 1.619 2.114) 3.116 19.232 ( -0.023 -0.023 -0.858) 0.859 19.250 ( -2.368 -2.368 -1.086) 3.521 19.803 ( 3.599 3.599 -3.145) 5.983 19.918 ( -0.801 -0.801 5.596) 5.709 20.002 ( -3.104 -3.104 -0.771) 4.457 20.641 ( 4.394 4.394 -1.831) 6.478 ======================= Grid point 96 (16/29) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( 28.558 14.821 -0.000) 32.175 1.196 ( 21.470 -10.651 -0.000) 23.967 1.722 ( 25.035 -14.295 -0.000) 28.829 2.132 ( -1.596 9.173 0.000) 9.310 2.199 ( -0.212 0.303 0.000) 0.370 2.605 ( 8.939 3.220 -0.000) 9.501 2.925 ( -15.855 5.061 0.000) 16.643 3.336 ( -3.666 9.033 0.000) 9.749 3.689 ( 3.518 -2.429 -0.000) 4.275 3.729 ( 4.357 -6.564 -0.000) 7.878 3.736 ( 9.411 -1.331 -0.000) 9.505 3.795 ( 2.190 0.995 -0.000) 2.406 3.883 ( 8.854 -4.105 -0.000) 9.759 3.931 ( 12.571 -10.015 -0.000) 16.073 4.314 ( 7.350 -3.107 -0.000) 7.980 5.058 ( -1.917 2.343 0.000) 3.028 5.079 ( -2.331 -0.026 0.000) 2.331 5.214 ( -4.089 0.341 0.000) 4.103 5.350 ( 9.592 1.108 -0.000) 9.655 5.527 ( -6.879 12.870 0.000) 14.593 5.663 ( -7.512 4.374 0.000) 8.693 5.746 ( -11.055 -2.903 0.000) 11.430 6.181 ( -1.797 10.134 0.000) 10.292 6.264 ( -2.684 -0.133 0.000) 2.687 6.609 ( -2.621 3.974 0.000) 4.761 6.744 ( -5.318 1.060 0.000) 5.423 6.753 ( -3.805 2.057 0.000) 4.325 6.786 ( -5.984 -1.362 0.000) 6.137 6.928 ( -8.706 3.438 0.000) 9.360 6.959 ( -6.471 -1.081 0.000) 6.561 7.077 ( -3.653 2.406 0.000) 4.375 7.112 ( -4.539 2.834 0.000) 5.351 7.170 ( -6.318 -1.615 0.000) 6.521 7.286 ( -6.654 1.627 0.000) 6.850 7.321 ( -7.666 -4.510 0.000) 8.894 7.393 ( 7.482 1.448 -0.000) 7.621 7.500 ( -4.098 -1.334 0.000) 4.309 7.526 ( -4.993 -3.538 0.000) 6.119 7.766 ( -0.993 -0.417 0.000) 1.077 7.783 ( -1.235 -2.726 -0.000) 2.993 7.831 ( -0.344 -0.536 -0.000) 0.637 8.493 ( 19.420 8.553 -0.000) 21.220 8.532 ( -0.915 -1.748 -0.000) 1.973 8.578 ( 2.471 -1.085 -0.000) 2.699 8.598 ( 2.993 -3.637 -0.000) 4.710 8.649 ( -0.201 -0.539 -0.000) 0.575 8.816 ( 4.755 -0.307 -0.000) 4.765 8.851 ( 4.895 -3.769 -0.000) 6.178 9.268 ( -9.642 -1.301 0.000) 9.729 9.477 ( 4.007 2.304 -0.000) 4.622 9.530 ( -0.360 -0.315 0.000) 0.478 9.543 ( -2.652 -1.909 0.000) 3.268 9.659 ( 1.395 -4.895 -0.000) 5.090 9.810 ( 5.258 4.662 -0.000) 7.028 9.862 ( 5.354 -1.391 -0.000) 5.531 10.030 ( 8.511 -2.402 -0.000) 8.843 10.141 ( 1.028 -1.923 -0.000) 2.181 10.353 ( 2.275 4.269 0.000) 4.837 10.425 ( 2.708 -3.409 -0.000) 4.354 10.606 ( 0.469 -6.291 -0.000) 6.309 11.020 ( -4.878 7.501 0.000) 8.948 11.050 ( -6.708 1.399 0.000) 6.853 11.148 ( -6.555 -1.740 0.000) 6.782 11.596 ( -0.703 4.903 0.000) 4.953 11.652 ( -1.141 7.405 0.000) 7.493 11.731 ( 3.175 -1.298 -0.000) 3.430 11.931 ( 4.361 -4.054 -0.000) 5.954 11.995 ( 2.546 -8.616 -0.000) 8.984 12.307 ( -9.654 -3.505 0.000) 10.270 12.515 ( -6.482 0.292 0.000) 6.488 12.563 ( -4.885 -4.514 0.000) 6.652 12.800 ( 0.455 0.615 0.000) 0.765 12.858 ( 6.555 -1.813 -0.000) 6.801 12.885 ( 5.456 -3.683 -0.000) 6.582 13.142 ( 2.080 1.954 -0.000) 2.854 13.357 ( -3.920 3.300 0.000) 5.125 13.466 ( -1.823 2.316 0.000) 2.948 13.573 ( -1.520 3.205 0.000) 3.548 13.712 ( -1.482 -11.355 -0.000) 11.451 14.004 ( 6.975 3.280 -0.000) 7.708 14.148 ( 14.213 7.810 -0.000) 16.218 14.515 ( 1.828 1.312 -0.000) 2.250 14.559 ( 2.227 -2.760 -0.000) 3.546 14.691 ( 6.004 0.588 -0.000) 6.032 18.090 ( -0.183 -0.000 0.000) 0.183 18.095 ( -0.616 -0.495 0.000) 0.790 18.598 ( -10.035 1.994 0.000) 10.231 18.798 ( -4.271 7.390 0.000) 8.536 18.865 ( -3.736 -0.005 0.000) 3.736 19.057 ( -1.684 -2.679 -0.000) 3.164 19.275 ( -0.494 7.806 0.000) 7.822 19.453 ( 0.881 -1.415 -0.000) 1.667 19.544 ( -2.077 -7.924 -0.000) 8.192 19.838 ( 10.111 0.096 -0.000) 10.111 20.051 ( 2.941 -0.926 -0.000) 3.084 20.419 ( -6.685 -2.318 0.000) 7.076 ======================= Grid point 105 (17/29) ======================= q-point: (-0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( 27.616 8.026 -0.000) 28.759 1.633 ( 15.203 -10.218 -0.000) 18.318 1.903 ( 0.421 15.699 0.000) 15.704 2.070 ( 4.012 -0.257 -0.000) 4.020 2.210 ( 2.972 -0.118 -0.000) 2.974 2.570 ( -2.415 8.852 0.000) 9.176 2.708 ( 3.026 9.282 0.000) 9.763 3.177 ( 0.665 8.338 0.000) 8.364 3.749 ( 0.004 -2.542 -0.000) 2.542 3.792 ( 0.656 -2.135 -0.000) 2.233 3.894 ( 1.035 -8.863 -0.000) 8.923 3.971 ( 13.328 -4.563 -0.000) 14.087 4.105 ( 11.063 -4.022 -0.000) 11.772 4.308 ( 12.482 -14.575 -0.000) 19.190 4.502 ( 10.829 -4.234 -0.000) 11.627 4.938 ( -9.551 9.687 0.000) 13.604 4.977 ( -2.566 3.418 0.000) 4.274 5.145 ( -5.500 -1.733 0.000) 5.767 5.273 ( -4.150 11.240 0.000) 11.981 5.380 ( -2.239 6.696 0.000) 7.060 5.505 ( -0.643 3.242 0.000) 3.305 5.659 ( -5.680 -2.013 0.000) 6.026 6.041 ( 4.080 8.636 0.000) 9.551 6.219 ( -2.720 1.252 0.000) 2.995 6.533 ( 0.104 3.610 0.000) 3.611 6.645 ( -2.397 4.447 0.000) 5.052 6.665 ( -4.369 1.404 0.000) 4.589 6.688 ( -4.005 1.719 0.000) 4.359 6.786 ( -4.264 2.631 0.000) 5.011 6.934 ( -4.327 -5.393 -0.000) 6.915 6.979 ( -3.550 3.922 0.000) 5.290 7.059 ( -2.924 -1.042 0.000) 3.104 7.076 ( -7.926 -2.276 0.000) 8.246 7.143 ( -2.807 5.695 0.000) 6.350 7.309 ( -7.221 -6.839 0.000) 9.946 7.419 ( -11.249 -7.983 0.000) 13.794 7.482 ( 6.842 2.998 -0.000) 7.470 7.576 ( 2.134 -1.947 -0.000) 2.889 7.758 ( -2.523 -1.933 0.000) 3.178 7.800 ( -1.069 -1.006 0.000) 1.468 7.839 ( -0.693 -2.205 -0.000) 2.311 8.520 ( -2.236 -0.233 0.000) 2.248 8.579 ( -2.412 -1.908 0.000) 3.075 8.609 ( 17.150 12.765 -0.000) 21.379 8.672 ( 1.221 -3.138 -0.000) 3.367 8.726 ( 1.655 -6.096 -0.000) 6.317 8.881 ( 1.990 -0.573 -0.000) 2.071 8.982 ( 4.293 -4.131 -0.000) 5.958 9.148 ( -9.820 -1.797 0.000) 9.983 9.478 ( 1.510 2.089 0.000) 2.577 9.547 ( -0.115 -1.520 -0.000) 1.525 9.564 ( 3.326 1.071 -0.000) 3.495 9.736 ( 0.131 -4.227 -0.000) 4.229 9.803 ( 3.737 4.985 0.000) 6.231 9.967 ( 5.054 -2.940 -0.000) 5.847 10.118 ( 2.599 1.365 -0.000) 2.936 10.245 ( 6.239 -3.656 -0.000) 7.231 10.321 ( 1.722 3.548 0.000) 3.944 10.471 ( -1.592 -0.210 0.000) 1.606 10.695 ( 0.096 -2.289 -0.000) 2.291 10.883 ( 2.084 5.533 0.000) 5.912 11.011 ( -3.168 -6.778 -0.000) 7.482 11.096 ( -3.121 -0.607 0.000) 3.179 11.447 ( -4.384 7.497 0.000) 8.685 11.542 ( -0.922 5.826 0.000) 5.899 11.832 ( 1.116 -5.962 -0.000) 6.066 12.013 ( 0.939 0.281 -0.000) 0.980 12.134 ( 1.593 -6.723 -0.000) 6.909 12.249 ( -6.123 -5.142 0.000) 7.995 12.433 ( -5.060 -1.225 0.000) 5.206 12.541 ( -5.379 -2.120 0.000) 5.781 12.761 ( -6.756 -4.966 0.000) 8.384 12.883 ( -5.824 -2.175 0.000) 6.217 12.994 ( -0.412 -5.724 -0.000) 5.739 13.174 ( 3.745 2.886 -0.000) 4.728 13.295 ( -1.163 -1.231 -0.000) 1.694 13.413 ( -0.933 2.603 0.000) 2.765 13.525 ( 4.714 6.181 0.000) 7.774 13.868 ( 1.500 -8.863 -0.000) 8.989 14.049 ( 5.508 2.932 -0.000) 6.239 14.194 ( 9.953 9.674 -0.000) 13.880 14.528 ( 3.836 2.821 -0.000) 4.762 14.625 ( 5.463 1.819 -0.000) 5.758 14.770 ( 6.819 2.091 -0.000) 7.132 18.086 ( -0.417 0.497 0.000) 0.648 18.099 ( 0.857 -0.271 -0.000) 0.899 18.444 ( -7.698 0.883 0.000) 7.749 18.645 ( -2.542 5.585 0.000) 6.136 18.820 ( -3.166 -0.857 0.000) 3.280 19.075 ( -1.133 -2.806 -0.000) 3.026 19.177 ( -0.950 4.661 0.000) 4.757 19.487 ( -0.093 -2.193 -0.000) 2.195 19.602 ( -3.666 -6.065 -0.000) 7.087 19.957 ( 8.564 2.156 -0.000) 8.831 20.105 ( 3.027 -0.151 -0.000) 3.031 20.356 ( -7.300 -3.179 0.000) 7.963 ======================= Grid point 106 (18/29) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( 25.796 2.191 -2.191) 25.982 1.448 ( 20.765 -0.854 0.854) 20.800 2.031 ( 7.842 -1.495 1.495) 8.122 2.098 ( 3.602 7.398 -7.398) 11.065 2.176 ( 0.128 2.374 -2.374) 3.359 2.622 ( 1.181 8.988 -8.988) 12.766 2.774 ( 1.265 3.151 -3.151) 4.632 3.235 ( 0.465 9.563 -9.563) 13.532 3.770 ( 0.259 -4.839 4.839) 6.848 3.772 ( 2.423 -4.866 4.866) 7.295 3.806 ( -1.335 -2.914 2.914) 4.332 3.920 ( 13.810 -0.230 0.230) 13.814 4.111 ( 13.204 -5.061 5.061) 15.019 4.173 ( 12.316 -7.319 7.319) 16.088 4.470 ( 11.317 -2.993 2.993) 12.083 5.002 ( -6.990 2.680 -2.680) 7.952 5.016 ( -2.703 1.205 -1.205) 3.195 5.136 ( -6.744 0.092 -0.092) 6.746 5.395 ( -3.844 4.158 -4.158) 7.026 5.421 ( 1.548 7.468 -7.468) 10.674 5.559 ( -12.164 1.656 -1.656) 12.387 5.594 ( 2.752 0.863 -0.863) 3.010 6.159 ( -0.342 4.727 -4.727) 6.694 6.172 ( 0.021 3.939 -3.939) 5.571 6.558 ( -0.585 3.179 -3.179) 4.533 6.653 ( -6.660 0.768 -0.768) 6.748 6.711 ( -3.029 0.998 -0.998) 3.341 6.719 ( -2.423 -0.433 0.433) 2.499 6.787 ( -6.151 2.637 -2.637) 7.193 6.890 ( -5.334 -2.631 2.631) 6.503 6.996 ( -5.253 2.692 -2.692) 6.488 7.012 ( -7.036 -3.017 3.017) 8.228 7.150 ( -3.842 -0.126 0.126) 3.846 7.170 ( -9.645 -4.453 4.453) 11.518 7.230 ( -3.657 1.662 -1.662) 4.348 7.377 ( -10.455 -3.063 3.063) 11.317 7.510 ( 7.980 2.251 -2.251) 8.592 7.540 ( 1.148 -2.066 2.066) 3.139 7.735 ( -1.248 0.611 -0.611) 1.518 7.789 ( -1.322 -2.053 2.053) 3.191 7.827 ( 0.671 1.278 -1.278) 1.928 8.514 ( -3.027 -1.867 1.867) 4.017 8.567 ( -2.718 0.185 -0.185) 2.731 8.649 ( 1.174 -1.524 1.524) 2.455 8.671 ( 1.782 -4.481 4.481) 6.583 8.719 ( 15.992 6.568 -6.568) 18.494 8.908 ( 3.656 -1.392 1.392) 4.153 8.911 ( 4.160 -1.563 1.563) 4.710 9.132 ( -10.961 -1.768 1.768) 11.243 9.502 ( 1.917 1.451 -1.451) 2.808 9.525 ( 0.547 -0.556 0.556) 0.958 9.575 ( 5.133 1.429 -1.429) 5.517 9.705 ( -0.054 -3.818 3.818) 5.400 9.851 ( 4.498 3.510 -3.510) 6.699 9.956 ( 5.012 -2.154 2.154) 5.865 10.156 ( 5.925 -1.538 1.538) 6.312 10.180 ( 2.581 -1.497 1.497) 3.338 10.396 ( 2.056 0.685 -0.685) 2.272 10.421 ( 0.273 -0.564 0.564) 0.843 10.681 ( 2.146 -5.686 5.686) 8.323 10.916 ( -2.790 3.490 -3.490) 5.669 10.982 ( -2.068 2.540 -2.540) 4.145 11.066 ( -3.569 0.087 -0.087) 3.571 11.547 ( -3.444 7.239 -7.239) 10.802 11.549 ( -1.964 4.784 -4.784) 7.045 11.779 ( 0.997 -3.676 3.676) 5.293 12.045 ( -2.411 -3.555 3.555) 5.576 12.053 ( 6.319 -4.406 4.406) 8.874 12.219 ( -8.333 -7.670 7.670) 13.678 12.426 ( -5.604 -0.498 0.498) 5.648 12.523 ( -6.224 -4.492 4.492) 8.894 12.736 ( -6.715 0.307 -0.307) 6.729 12.887 ( -4.599 0.137 -0.137) 4.603 12.908 ( -3.400 -1.695 1.695) 4.161 13.200 ( 5.834 0.860 -0.860) 5.959 13.287 ( -2.275 2.310 -2.310) 3.980 13.399 ( 0.630 4.182 -4.182) 5.948 13.697 ( 3.017 -2.941 2.941) 5.139 13.705 ( 3.582 -4.448 4.448) 7.239 14.069 ( 4.158 2.090 -2.090) 5.101 14.274 ( 12.270 8.343 -8.343) 17.022 14.581 ( 4.631 0.061 -0.061) 4.632 14.613 ( 6.289 0.167 -0.167) 6.293 14.784 ( 8.179 1.770 -1.770) 8.554 18.091 ( 0.154 0.169 -0.169) 0.285 18.094 ( 0.564 -0.037 0.037) 0.566 18.453 ( -8.601 0.916 -0.916) 8.698 18.709 ( -3.332 3.909 -3.909) 6.455 18.796 ( -4.256 0.607 -0.607) 4.342 19.045 ( -3.638 -3.803 3.803) 6.494 19.254 ( -0.076 2.916 -2.916) 4.124 19.411 ( -0.460 2.031 -2.031) 2.909 19.573 ( -2.325 -5.118 5.118) 7.602 19.974 ( 9.004 0.738 -0.738) 9.064 20.100 ( 2.935 -0.653 0.653) 3.077 20.339 ( -7.470 -2.804 2.804) 8.457 ======================= Grid point 112 (19/29) ======================= q-point: (-0.50 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( 14.072 14.072 -0.000) 19.900 1.638 ( 11.140 11.140 0.000) 15.755 1.930 ( 2.081 2.081 0.000) 2.944 2.034 ( -0.186 -0.186 0.000) 0.264 2.294 ( 2.705 2.705 -0.000) 3.825 2.388 ( 2.092 2.092 0.000) 2.959 2.685 ( 12.163 12.163 0.000) 17.202 3.125 ( 4.179 4.179 0.000) 5.910 3.761 ( -1.239 -1.239 0.000) 1.752 3.832 ( -1.493 -1.493 0.000) 2.111 3.971 ( -3.580 -3.580 0.000) 5.063 4.145 ( 2.702 2.702 0.000) 3.821 4.235 ( 3.339 3.339 -0.000) 4.722 4.601 ( -4.988 -4.988 0.000) 7.054 4.613 ( 3.509 3.509 0.000) 4.962 4.822 ( 2.037 2.037 -0.000) 2.880 4.825 ( 1.977 1.977 0.000) 2.796 5.070 ( 3.798 3.798 0.000) 5.371 5.119 ( -4.959 -4.959 0.000) 7.013 5.343 ( 1.919 1.919 0.000) 2.713 5.451 ( -0.850 -0.850 0.000) 1.202 5.638 ( 2.387 2.387 0.000) 3.376 6.038 ( 4.783 4.783 0.000) 6.764 6.171 ( 0.192 0.192 0.000) 0.271 6.511 ( 2.438 2.438 0.000) 3.448 6.586 ( 2.318 2.318 0.000) 3.278 6.620 ( -2.517 -2.517 0.000) 3.560 6.651 ( 0.862 0.862 0.000) 1.219 6.732 ( -0.301 -0.301 0.000) 0.426 6.916 ( -0.983 -0.983 0.000) 1.391 6.965 ( -3.065 -3.065 0.000) 4.335 6.988 ( -5.249 -5.249 -0.000) 7.424 7.069 ( 1.366 1.366 0.000) 1.931 7.082 ( -2.501 -2.501 0.000) 3.537 7.303 ( -5.103 -5.103 0.000) 7.217 7.395 ( -12.981 -12.981 0.000) 18.357 7.510 ( 4.543 4.543 0.000) 6.424 7.613 ( 2.477 2.477 0.000) 3.502 7.753 ( -4.407 -4.407 0.000) 6.232 7.793 ( 0.495 0.495 0.000) 0.699 7.856 ( -2.287 -2.287 0.000) 3.235 8.500 ( -0.623 -0.623 0.000) 0.881 8.576 ( -3.766 -3.766 0.000) 5.326 8.634 ( 13.821 13.821 0.000) 19.545 8.711 ( -0.896 -0.896 0.000) 1.267 8.808 ( -1.443 -1.443 0.000) 2.040 8.887 ( -0.504 -0.504 0.000) 0.713 9.051 ( 0.078 0.078 0.000) 0.111 9.074 ( -5.967 -5.967 0.000) 8.438 9.471 ( 1.548 1.548 0.000) 2.189 9.570 ( 2.187 2.187 -0.000) 3.093 9.571 ( 0.231 0.231 0.000) 0.327 9.778 ( -2.845 -2.845 0.000) 4.023 9.784 ( 5.024 5.024 -0.000) 7.105 10.078 ( -1.273 -1.273 0.000) 1.801 10.079 ( 2.747 2.747 -0.000) 3.884 10.304 ( 2.613 2.613 0.000) 3.696 10.359 ( 4.686 4.686 0.000) 6.627 10.417 ( -3.467 -3.467 0.000) 4.903 10.679 ( 3.515 3.515 0.000) 4.971 10.897 ( 0.849 0.849 0.000) 1.201 11.065 ( -2.187 -2.187 -0.000) 3.093 11.095 ( -5.665 -5.665 0.000) 8.012 11.327 ( 1.568 1.568 0.000) 2.218 11.485 ( 2.493 2.493 0.000) 3.526 11.899 ( -2.016 -2.016 0.000) 2.851 11.986 ( -2.489 -2.489 0.000) 3.519 12.205 ( -2.241 -2.241 0.000) 3.170 12.252 ( -1.940 -1.940 0.000) 2.743 12.411 ( -2.344 -2.344 0.000) 3.315 12.501 ( -2.472 -2.472 -0.000) 3.496 12.773 ( -8.857 -8.857 -0.000) 12.525 12.825 ( -7.376 -7.376 0.000) 10.431 13.031 ( -6.731 -6.731 0.000) 9.519 13.167 ( 2.096 2.096 0.000) 2.965 13.317 ( -0.991 -0.991 0.000) 1.401 13.379 ( 2.585 2.585 0.000) 3.656 13.519 ( 7.336 7.336 0.000) 10.375 13.956 ( 1.195 1.195 0.000) 1.690 14.072 ( -2.181 -2.181 0.000) 3.085 14.183 ( 11.481 11.481 0.000) 16.236 14.537 ( 4.012 4.012 0.000) 5.675 14.653 ( 5.380 5.380 0.000) 7.608 14.807 ( 5.149 5.149 0.000) 7.282 18.076 ( 0.412 0.412 0.000) 0.582 18.112 ( 0.604 0.604 0.000) 0.855 18.376 ( -3.407 -3.407 0.000) 4.818 18.585 ( 1.164 1.164 0.000) 1.646 18.803 ( -2.054 -2.054 0.000) 2.904 19.105 ( -4.616 -4.616 0.000) 6.528 19.118 ( 4.002 4.002 -0.000) 5.660 19.504 ( -1.452 -1.452 0.000) 2.053 19.618 ( -4.850 -4.850 0.000) 6.859 20.008 ( 5.473 5.473 0.000) 7.740 20.130 ( 2.202 2.202 0.000) 3.113 20.320 ( -6.014 -6.014 0.000) 8.505 ======================= Grid point 114 (20/29) ======================= q-point: (-0.38 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( 22.981 7.979 5.427) 24.925 1.805 ( 14.264 -1.817 -3.416) 14.779 1.933 ( 2.995 12.238 -0.211) 12.601 2.060 ( -0.206 5.095 -2.930) 5.881 2.195 ( 5.416 -0.813 -11.304) 12.561 2.420 ( -5.122 11.898 -11.805) 17.525 2.823 ( 15.002 11.098 -4.745) 19.255 3.119 ( 4.303 9.621 -12.459) 16.319 3.801 ( -1.303 -1.946 7.399) 7.761 3.847 ( -0.156 -3.910 6.310) 7.425 3.909 ( -1.466 -7.614 2.299) 8.087 4.133 ( 10.910 -2.432 -0.226) 11.180 4.289 ( 5.272 1.289 4.221) 6.875 4.442 ( 4.307 -9.992 -0.428) 10.889 4.707 ( 12.207 -2.389 3.374) 12.888 4.820 ( -3.529 4.693 1.782) 6.137 4.962 ( -2.035 3.038 2.749) 4.575 5.049 ( -6.200 -3.149 -1.132) 7.046 5.183 ( -6.368 12.143 -0.565) 13.724 5.352 ( -1.183 -0.453 -5.408) 5.554 5.403 ( -5.408 1.157 -2.833) 6.214 5.661 ( 6.981 3.850 -3.536) 8.721 6.092 ( 4.782 5.880 -2.326) 7.928 6.147 ( 0.486 2.474 -5.588) 6.131 6.524 ( 1.652 2.102 -2.588) 3.721 6.566 ( -2.841 1.156 -2.408) 3.900 6.627 ( -1.325 3.521 -2.843) 4.716 6.697 ( 0.114 0.672 3.201) 3.273 6.734 ( -1.601 -0.635 -0.227) 1.737 6.858 ( -5.706 -3.271 4.186) 7.796 6.914 ( -3.970 -2.027 -0.712) 4.514 6.996 ( -5.846 -6.973 -0.726) 9.129 7.067 ( -2.394 1.847 4.063) 5.064 7.102 ( -2.761 1.635 1.904) 3.731 7.217 ( -5.126 -7.120 0.193) 8.776 7.280 ( -10.753 -5.246 2.842) 12.297 7.561 ( 4.989 3.580 -1.098) 6.238 7.600 ( 2.768 -1.277 -1.560) 3.424 7.708 ( -2.283 -0.404 -1.046) 2.544 7.799 ( 0.262 0.094 -0.156) 0.319 7.817 ( -0.797 -0.637 -1.165) 1.549 8.503 ( -2.125 -1.864 1.989) 3.456 8.530 ( -3.787 -2.142 0.635) 4.396 8.667 ( -0.849 -1.383 -0.617) 1.736 8.757 ( 0.897 -2.915 4.610) 5.528 8.828 ( 11.796 4.986 -2.322) 13.015 8.923 ( -0.764 1.473 3.541) 3.911 9.007 ( -2.223 -3.852 0.075) 4.447 9.018 ( -5.397 -2.841 -0.252) 6.104 9.508 ( 3.730 3.589 -0.598) 5.211 9.561 ( 2.780 -0.248 -1.219) 3.046 9.594 ( 2.760 3.669 -2.712) 5.332 9.750 ( -1.690 -3.688 1.950) 4.501 9.847 ( 3.323 4.310 -2.079) 5.826 10.057 ( 3.367 -2.661 3.663) 5.642 10.170 ( 1.066 3.211 4.030) 5.261 10.280 ( 0.930 -4.378 -3.016) 5.397 10.395 ( 2.809 1.413 4.159) 5.213 10.446 ( 0.517 1.594 -0.274) 1.698 10.756 ( 2.729 1.369 5.305) 6.121 10.894 ( 1.275 0.059 -1.866) 2.261 10.956 ( -0.610 -4.697 -3.441) 5.855 11.028 ( -3.428 -0.251 -3.018) 4.574 11.380 ( -0.902 7.697 -3.012) 8.314 11.469 ( -0.723 3.343 -7.252) 8.018 11.856 ( -0.146 -5.316 3.358) 6.289 11.987 ( -7.246 -1.706 3.119) 8.071 12.208 ( 3.269 -4.676 3.172) 6.528 12.260 ( -4.275 -6.460 10.496) 13.045 12.395 ( -1.712 -3.292 2.353) 4.393 12.487 ( -6.615 -3.244 3.221) 8.041 12.651 ( -6.773 -3.658 -1.407) 7.825 12.768 ( -9.269 -1.567 1.867) 9.584 12.881 ( -9.461 -7.981 -2.506) 12.629 13.220 ( 1.465 2.784 1.478) 3.476 13.278 ( -0.424 -2.329 -1.360) 2.730 13.364 ( 3.480 4.814 -6.370) 8.710 13.712 ( 6.658 5.834 8.644) 12.372 13.897 ( 4.551 -6.847 -2.231) 8.519 14.054 ( -2.131 1.966 -1.923) 3.479 14.299 ( 12.078 11.623 -7.836) 18.503 14.622 ( 6.006 4.485 1.761) 7.700 14.695 ( 6.443 2.981 -3.023) 7.716 14.856 ( 7.653 4.659 -3.000) 9.448 18.087 ( 0.755 1.110 -0.119) 1.347 18.108 ( 1.166 0.132 -0.989) 1.535 18.346 ( -5.683 -1.208 0.260) 5.816 18.625 ( -0.639 2.748 1.007) 2.995 18.747 ( -3.423 -1.696 -3.003) 4.859 19.054 ( -5.070 -5.804 3.964) 8.666 19.204 ( 2.324 5.029 1.666) 5.785 19.400 ( -1.906 -2.004 -6.908) 7.441 19.600 ( -3.160 -4.042 4.287) 6.686 20.065 ( 6.895 3.032 -0.786) 7.573 20.142 ( 2.996 1.229 -1.484) 3.563 20.283 ( -8.079 -5.332 5.075) 10.930 ======================= Grid point 123 (21/29) ======================= q-point: (-0.38 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.907 ( 3.472 3.472 -3.538) 6.052 1.907 ( 3.516 3.516 -3.449) 6.052 1.988 ( 4.452 4.452 -4.452) 7.710 2.071 ( 7.165 7.165 -12.489) 16.083 2.071 ( 10.714 10.714 -5.390) 16.083 2.199 ( 7.676 7.676 -7.676) 13.295 2.975 ( 8.734 8.734 -17.941) 21.782 2.975 ( 14.872 14.872 -5.665) 21.782 3.864 ( -5.098 -5.098 5.098) 8.830 3.908 ( -4.131 -4.131 3.227) 6.674 3.908 ( -3.528 -3.528 4.433) 6.674 4.287 ( -0.996 -0.996 -6.758) 6.903 4.287 ( 4.173 4.173 3.581) 6.903 4.434 ( -0.632 -0.632 0.632) 1.095 4.860 ( -3.510 -3.510 3.510) 6.080 4.900 ( -1.871 -1.871 -2.513) 3.649 4.900 ( 1.052 1.052 3.332) 3.649 5.114 ( 6.582 6.582 -6.582) 11.400 5.116 ( -5.152 -5.152 -5.918) 9.386 5.116 ( 2.228 2.228 8.841) 9.386 5.393 ( -0.983 -0.983 0.983) 1.703 5.688 ( 7.152 7.152 -7.152) 12.387 6.109 ( 3.959 3.959 -4.187) 6.991 6.109 ( 4.111 4.111 -3.883) 6.991 6.524 ( 0.870 0.870 -1.715) 2.110 6.524 ( 1.433 1.433 -0.588) 2.110 6.573 ( 3.220 3.220 -3.220) 5.577 6.733 ( -1.094 -1.094 1.043) 1.865 6.733 ( -1.060 -1.060 1.111) 1.865 6.870 ( -1.539 -1.539 1.539) 2.666 6.899 ( -6.556 -6.556 1.606) 9.410 6.899 ( -3.256 -3.256 8.207) 9.410 7.050 ( 1.451 1.451 -1.451) 2.514 7.170 ( -6.851 -6.851 1.869) 9.867 7.170 ( -3.529 -3.529 8.511) 9.867 7.186 ( -3.258 -3.258 3.258) 5.642 7.601 ( 2.000 2.000 -3.190) 4.264 7.601 ( 2.793 2.793 -1.604) 4.264 7.679 ( -0.555 -0.555 0.555) 0.962 7.800 ( 0.326 0.326 -0.385) 0.601 7.800 ( 0.366 0.366 -0.306) 0.601 8.505 ( -2.406 -2.406 2.234) 4.070 8.505 ( -2.291 -2.291 2.463) 4.070 8.653 ( -0.509 -0.509 0.509) 0.881 8.849 ( -6.710 -6.710 1.005) 9.542 8.849 ( -2.907 -2.907 8.611) 9.542 8.921 ( 9.015 9.015 -9.015) 15.614 8.995 ( -2.500 -2.500 1.622) 3.890 8.995 ( -1.915 -1.915 2.792) 3.890 9.542 ( 4.333 4.333 -4.333) 7.506 9.581 ( 2.382 2.382 -3.377) 4.770 9.581 ( 3.045 3.045 -2.051) 4.770 9.744 ( -3.408 -3.408 3.408) 5.903 9.843 ( 3.867 3.867 -3.867) 6.699 10.171 ( -3.816 -3.816 -2.344) 5.883 10.171 ( 0.291 0.291 5.869) 5.883 10.247 ( -0.638 -0.638 0.638) 1.106 10.461 ( 0.548 0.548 -1.549) 1.731 10.461 ( 1.215 1.215 -0.214) 1.731 10.895 ( -3.279 -3.279 -2.390) 5.217 10.895 ( 0.501 0.501 5.169) 5.217 10.899 ( -0.303 -0.303 0.303) 0.525 10.915 ( 3.513 3.513 -3.513) 6.084 11.374 ( 2.972 2.972 -6.094) 7.403 11.374 ( 5.053 5.053 -1.931) 7.403 11.919 ( -5.953 -5.953 1.717) 8.592 11.919 ( -3.129 -3.129 7.365) 8.592 12.254 ( -0.197 -0.197 0.197) 0.341 12.341 ( -9.878 -9.878 9.878) 17.110 12.441 ( -4.315 -4.315 3.481) 7.025 12.441 ( -3.759 -3.759 4.593) 7.025 12.557 ( -1.433 -1.433 1.433) 2.482 12.743 ( -6.348 -6.348 2.206) 9.245 12.743 ( -3.587 -3.587 7.729) 9.245 13.251 ( -1.414 -1.414 -0.118) 2.003 13.251 ( -0.393 -0.393 1.925) 2.003 13.344 ( 6.728 6.728 -6.728) 11.653 13.861 ( 2.139 2.139 -2.139) 3.705 13.953 ( -2.315 -2.315 -4.424) 5.504 13.953 ( 2.178 2.178 4.561) 5.504 14.327 ( 11.147 11.147 -11.147) 19.308 14.704 ( 3.485 3.485 -5.721) 7.551 14.704 ( 4.976 4.976 -2.739) 7.551 14.891 ( 5.943 5.943 -5.943) 10.293 18.101 ( 0.797 0.797 -1.683) 2.026 18.101 ( 1.388 1.388 -0.502) 2.026 18.304 ( -2.615 -2.615 2.615) 4.530 18.662 ( -1.684 -1.684 -2.287) 3.302 18.662 ( 0.964 0.964 3.007) 3.302 19.047 ( -5.854 -5.854 5.854) 10.140 19.283 ( -0.544 -0.544 -5.377) 5.431 19.283 ( 3.403 3.403 2.517) 5.431 19.609 ( -3.548 -3.548 3.548) 6.145 20.131 ( 2.463 2.463 -4.998) 6.092 20.131 ( 4.153 4.153 -1.618) 6.092 20.264 ( -7.815 -7.815 7.815) 13.536 ======================= Grid point 164 (22/29) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( -1.729 -1.729 -1.729) 2.995 1.584 ( -1.697 -1.697 -1.697) 2.939 1.584 ( 3.426 3.426 3.426) 5.934 1.897 ( -4.350 -4.350 -4.350) 7.534 1.897 ( 2.154 2.154 2.154) 3.731 1.897 ( 2.196 2.196 2.196) 3.803 2.184 ( -0.000 -0.000 -0.000) 0.000 2.184 ( -0.000 -0.000 -0.000) 0.000 4.133 ( -0.777 -0.777 -0.777) 1.346 4.133 ( 0.385 0.385 0.385) 0.667 4.133 ( 0.392 0.392 0.392) 0.680 4.288 ( -4.078 -4.078 -4.078) 7.063 4.288 ( -4.000 -4.000 -4.000) 6.929 4.288 ( 8.078 8.078 8.078) 13.991 4.509 ( -0.000 -0.000 -0.000) 0.000 5.195 ( -2.780 -2.780 -2.780) 4.816 5.195 ( -2.728 -2.728 -2.728) 4.724 5.195 ( 5.508 5.508 5.508) 9.540 5.357 ( -0.000 -0.000 -0.000) 0.000 5.357 ( -0.000 -0.000 -0.000) 0.000 5.436 ( -0.000 -0.000 -0.000) 0.000 5.510 ( -6.645 -6.645 -6.645) 11.509 5.510 ( 3.291 3.291 3.291) 5.699 5.510 ( 3.354 3.354 3.354) 5.810 6.364 ( -0.354 -0.354 -0.354) 0.613 6.364 ( -0.347 -0.347 -0.347) 0.601 6.364 ( 0.701 0.701 0.701) 1.213 6.926 ( -0.000 -0.000 -0.000) 0.000 6.926 ( -0.000 -0.000 -0.000) 0.000 6.944 ( -0.893 -0.893 -0.893) 1.546 6.944 ( -0.876 -0.876 -0.876) 1.517 6.944 ( 1.768 1.768 1.768) 3.063 6.948 ( -0.000 -0.000 -0.000) 0.000 7.351 ( -0.715 -0.715 -0.715) 1.239 7.351 ( 0.354 0.354 0.354) 0.614 7.351 ( 0.361 0.361 0.361) 0.625 7.614 ( -0.000 -0.000 -0.000) 0.000 7.770 ( -0.000 -0.000 -0.000) 0.000 7.770 ( -0.000 -0.000 -0.000) 0.000 7.847 ( -3.980 -3.980 -3.980) 6.893 7.847 ( -3.904 -3.904 -3.904) 6.762 7.847 ( 7.884 7.884 7.884) 13.655 8.644 ( -0.479 -0.479 -0.479) 0.829 8.644 ( -0.469 -0.469 -0.469) 0.813 8.644 ( 0.948 0.948 0.948) 1.642 9.161 ( -2.446 -2.446 -2.446) 4.237 9.161 ( -2.400 -2.400 -2.400) 4.157 9.161 ( 4.846 4.846 4.846) 8.394 9.187 ( -0.000 -0.000 -0.000) 0.000 9.187 ( -0.000 -0.000 -0.000) 0.000 9.606 ( -0.730 -0.730 -0.730) 1.264 9.606 ( -0.716 -0.716 -0.716) 1.240 9.606 ( 1.445 1.445 1.445) 2.504 10.230 ( -0.280 -0.280 -0.280) 0.486 10.230 ( -0.275 -0.275 -0.275) 0.476 10.230 ( 0.555 0.555 0.555) 0.962 10.321 ( -2.703 -2.703 -2.703) 4.682 10.321 ( 1.339 1.339 1.339) 2.319 10.321 ( 1.365 1.365 1.365) 2.364 10.790 ( -1.448 -1.448 -1.448) 2.507 10.790 ( 0.717 0.717 0.717) 1.242 10.790 ( 0.731 0.731 0.731) 1.266 10.886 ( -0.000 -0.000 -0.000) 0.000 11.337 ( -0.000 -0.000 -0.000) 0.000 11.337 ( -0.000 -0.000 -0.000) 0.000 12.142 ( -1.337 -1.337 -1.337) 2.316 12.142 ( -1.312 -1.312 -1.312) 2.272 12.142 ( 2.649 2.649 2.649) 4.588 12.728 ( -2.061 -2.061 -2.061) 3.569 12.728 ( -2.022 -2.022 -2.022) 3.501 12.728 ( 4.082 4.082 4.082) 7.071 12.849 ( -0.000 -0.000 -0.000) 0.000 12.948 ( -3.039 -3.039 -3.039) 5.263 12.948 ( 1.505 1.505 1.505) 2.606 12.948 ( 1.534 1.534 1.534) 2.657 13.274 ( -1.123 -1.123 -1.123) 1.944 13.274 ( -1.101 -1.101 -1.101) 1.908 13.274 ( 2.224 2.224 2.224) 3.852 14.005 ( -0.000 -0.000 -0.000) 0.000 14.077 ( -0.000 -0.000 -0.000) 0.000 14.077 ( -0.000 -0.000 -0.000) 0.000 14.508 ( -0.931 -0.931 -0.931) 1.613 14.508 ( -0.914 -0.914 -0.914) 1.583 14.508 ( 1.845 1.845 1.845) 3.196 18.053 ( -0.000 -0.000 -0.000) 0.000 18.053 ( -0.000 -0.000 -0.000) 0.000 18.575 ( -3.300 -3.300 -3.300) 5.715 18.575 ( 1.634 1.634 1.634) 2.830 18.575 ( 1.666 1.666 1.666) 2.885 19.213 ( -0.553 -0.553 -0.553) 0.958 19.213 ( -0.543 -0.543 -0.543) 0.940 19.213 ( 1.096 1.096 1.096) 1.898 19.906 ( -3.226 -3.226 -3.226) 5.587 19.906 ( 1.597 1.597 1.597) 2.767 19.906 ( 1.628 1.628 1.628) 2.820 20.707 ( -0.000 -0.000 -0.000) 0.000 ======================= Grid point 171 (23/29) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( 21.932 -0.000 -0.000) 21.932 1.438 ( 21.932 -0.000 -0.000) 21.932 1.988 ( 19.767 -0.000 -0.000) 19.767 2.213 ( 2.182 -0.000 -0.000) 2.182 2.213 ( 2.182 -0.000 -0.000) 2.182 2.760 ( 4.948 -0.000 -0.000) 4.948 2.811 ( -0.647 0.000 0.000) 0.647 3.383 ( 1.104 -0.000 -0.000) 1.104 3.682 ( 0.052 -0.000 -0.000) 0.052 3.682 ( 0.052 -0.000 -0.000) 0.052 3.783 ( -2.850 0.000 0.000) 2.850 3.952 ( 13.981 -0.000 -0.000) 13.981 4.032 ( 13.978 -0.000 -0.000) 13.978 4.032 ( 13.978 -0.000 -0.000) 13.978 4.423 ( 11.528 -0.000 -0.000) 11.528 5.037 ( -3.951 0.000 0.000) 3.951 5.037 ( -3.951 0.000 0.000) 3.951 5.142 ( -6.845 0.000 0.000) 6.845 5.474 ( -10.101 0.000 0.000) 10.101 5.537 ( 13.570 -0.000 -0.000) 13.570 5.603 ( -7.443 0.000 0.000) 7.443 5.603 ( -7.443 0.000 0.000) 7.443 6.233 ( -0.977 0.000 0.000) 0.977 6.233 ( -0.977 0.000 0.000) 0.977 6.610 ( -1.722 0.000 0.000) 1.722 6.626 ( -10.169 0.000 0.000) 10.169 6.718 ( -2.865 0.000 0.000) 2.865 6.718 ( -2.865 0.000 0.000) 2.865 6.845 ( -6.082 0.000 0.000) 6.082 6.845 ( -6.082 0.000 0.000) 6.082 6.929 ( -12.057 0.000 0.000) 12.057 7.034 ( -12.338 0.000 0.000) 12.338 7.136 ( -0.720 0.000 0.000) 0.720 7.136 ( -0.720 0.000 0.000) 0.720 7.290 ( -4.589 0.000 0.000) 4.589 7.336 ( -10.084 0.000 0.000) 10.084 7.485 ( -0.119 0.000 0.000) 0.119 7.552 ( 9.471 -0.000 -0.000) 9.471 7.742 ( -2.028 0.000 0.000) 2.028 7.742 ( -2.028 0.000 0.000) 2.028 7.850 ( 2.086 -0.000 -0.000) 2.086 8.483 ( -3.449 0.000 0.000) 3.449 8.587 ( -3.235 0.000 0.000) 3.235 8.602 ( 1.166 -0.000 -0.000) 1.166 8.602 ( 1.166 -0.000 -0.000) 1.166 8.826 ( 13.993 -0.000 -0.000) 13.993 8.890 ( 4.584 -0.000 -0.000) 4.584 8.890 ( 4.584 -0.000 -0.000) 4.584 9.095 ( -11.585 0.000 0.000) 11.585 9.520 ( 1.350 -0.000 -0.000) 1.350 9.520 ( 1.350 -0.000 -0.000) 1.350 9.603 ( 8.617 -0.000 -0.000) 8.617 9.653 ( 2.641 -0.000 -0.000) 2.641 9.930 ( 4.760 -0.000 -0.000) 4.760 9.930 ( 4.760 -0.000 -0.000) 4.760 10.100 ( 4.580 -0.000 -0.000) 4.580 10.163 ( 4.030 -0.000 -0.000) 4.030 10.418 ( 0.476 -0.000 -0.000) 0.476 10.418 ( 0.476 -0.000 -0.000) 0.476 10.567 ( 2.881 -0.000 -0.000) 2.881 11.013 ( -5.172 0.000 0.000) 5.172 11.022 ( -2.926 0.000 0.000) 2.926 11.022 ( -2.926 0.000 0.000) 2.926 11.638 ( 0.550 -0.000 -0.000) 0.550 11.718 ( -2.373 0.000 0.000) 2.373 11.718 ( -2.373 0.000 0.000) 2.373 11.912 ( -0.392 0.000 0.000) 0.392 11.976 ( 6.435 -0.000 -0.000) 6.435 12.122 ( -11.750 0.000 0.000) 11.750 12.420 ( -5.959 0.000 0.000) 5.959 12.453 ( -5.038 0.000 0.000) 5.038 12.753 ( -5.993 0.000 0.000) 5.993 12.879 ( -3.954 0.000 0.000) 3.954 12.879 ( -3.954 0.000 0.000) 3.954 13.198 ( 2.510 -0.000 -0.000) 2.510 13.337 ( -4.043 0.000 0.000) 4.043 13.495 ( 0.620 -0.000 -0.000) 0.620 13.627 ( 5.768 -0.000 -0.000) 5.768 13.627 ( 5.768 -0.000 -0.000) 5.768 14.096 ( 3.337 -0.000 -0.000) 3.337 14.445 ( 14.987 -0.000 -0.000) 14.987 14.581 ( 5.629 -0.000 -0.000) 5.629 14.581 ( 5.629 -0.000 -0.000) 5.629 14.809 ( 9.152 -0.000 -0.000) 9.152 18.092 ( 0.627 -0.000 -0.000) 0.627 18.092 ( 0.627 -0.000 -0.000) 0.627 18.470 ( -9.317 0.000 0.000) 9.317 18.802 ( -4.494 0.000 0.000) 4.494 18.802 ( -4.494 0.000 0.000) 4.494 18.954 ( -6.407 0.000 0.000) 6.407 19.353 ( -1.360 0.000 0.000) 1.360 19.441 ( -0.759 0.000 0.000) 0.759 19.441 ( -0.759 0.000 0.000) 0.759 19.985 ( 9.794 -0.000 -0.000) 9.794 20.078 ( 1.625 -0.000 -0.000) 1.625 20.309 ( -5.529 0.000 0.000) 5.529 ======================= Grid point 180 (24/29) ======================= q-point: (-0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.696 ( 22.048 6.217 -0.000) 22.908 1.779 ( 18.766 -4.391 -0.000) 19.273 2.083 ( 0.111 5.573 0.000) 5.574 2.186 ( 3.935 8.917 0.000) 9.747 2.265 ( 5.284 -0.671 -0.000) 5.326 2.680 ( -4.110 10.436 0.000) 11.216 2.960 ( 19.375 3.542 -0.000) 19.696 3.360 ( 5.592 9.920 0.000) 11.388 3.705 ( -0.508 -2.806 -0.000) 2.852 3.752 ( -1.110 -3.140 -0.000) 3.330 3.765 ( -0.761 -7.859 -0.000) 7.896 4.120 ( 11.219 -0.139 -0.000) 11.220 4.227 ( 10.529 -1.580 -0.000) 10.647 4.295 ( 9.102 -8.782 -0.000) 12.648 4.649 ( 16.695 -2.232 -0.000) 16.844 4.914 ( -8.511 5.760 0.000) 10.278 4.960 ( -5.030 0.059 0.000) 5.031 5.031 ( -8.024 -1.329 0.000) 8.133 5.376 ( -2.039 4.253 0.000) 4.716 5.386 ( -7.342 9.917 0.000) 12.339 5.485 ( -6.586 1.322 0.000) 6.718 5.728 ( 12.815 2.072 -0.000) 12.981 6.192 ( 2.185 5.181 0.000) 5.623 6.217 ( -0.381 1.763 0.000) 1.804 6.514 ( -11.366 -6.746 0.000) 13.217 6.567 ( -2.762 0.559 0.000) 2.818 6.681 ( -0.328 1.107 0.000) 1.154 6.696 ( 0.288 1.687 0.000) 1.712 6.742 ( -6.116 -0.153 0.000) 6.118 6.779 ( -3.268 0.227 0.000) 3.276 6.860 ( -7.563 -8.507 -0.000) 11.383 6.900 ( -6.536 -0.930 0.000) 6.602 7.086 ( -0.324 4.936 0.000) 4.946 7.133 ( -1.317 -0.301 0.000) 1.351 7.198 ( -5.891 0.807 0.000) 5.946 7.213 ( -7.050 -0.706 0.000) 7.085 7.532 ( 1.069 -4.768 -0.000) 4.886 7.635 ( 5.103 3.688 -0.000) 6.297 7.710 ( -2.783 -0.432 0.000) 2.816 7.755 ( 0.092 -3.915 -0.000) 3.916 7.858 ( 1.236 2.453 0.000) 2.747 8.450 ( -3.130 -2.443 0.000) 3.970 8.522 ( -3.958 0.673 0.000) 4.015 8.626 ( -0.679 -2.592 -0.000) 2.679 8.646 ( -0.657 -4.838 -0.000) 4.883 8.901 ( -1.898 1.603 0.000) 2.484 8.920 ( 1.133 1.322 0.000) 1.741 8.952 ( -1.271 -1.705 -0.000) 2.127 9.010 ( 2.388 -1.554 -0.000) 2.849 9.555 ( 5.532 2.507 -0.000) 6.073 9.569 ( 5.034 0.611 -0.000) 5.071 9.685 ( 5.804 4.343 -0.000) 7.249 9.721 ( 4.668 -1.153 -0.000) 4.808 9.929 ( 2.318 5.088 0.000) 5.591 9.996 ( 2.825 -1.879 -0.000) 3.393 10.168 ( 0.541 -1.500 -0.000) 1.594 10.228 ( 2.061 -2.334 -0.000) 3.114 10.394 ( 1.589 3.213 0.000) 3.585 10.456 ( 1.981 -2.415 -0.000) 3.123 10.667 ( 3.352 -5.023 -0.000) 6.038 10.938 ( -0.686 1.051 0.000) 1.255 10.956 ( -1.915 2.964 0.000) 3.529 11.029 ( -2.272 -2.347 -0.000) 3.267 11.548 ( -1.056 10.515 0.000) 10.568 11.601 ( -1.611 5.800 0.000) 6.020 11.743 ( -1.012 -5.806 -0.000) 5.893 11.951 ( -8.375 -1.863 0.000) 8.580 12.015 ( -5.195 -9.839 -0.000) 11.126 12.115 ( 4.908 -6.398 -0.000) 8.063 12.361 ( -2.542 -0.570 0.000) 2.605 12.409 ( -5.087 -3.250 0.000) 6.036 12.644 ( -6.938 1.121 0.000) 7.028 12.747 ( -11.420 0.555 0.000) 11.433 12.798 ( -11.302 -5.573 0.000) 12.601 13.224 ( -0.271 -0.956 -0.000) 0.993 13.270 ( -2.792 0.831 0.000) 2.913 13.484 ( 3.265 3.897 0.000) 5.084 13.712 ( 9.013 3.999 -0.000) 9.860 13.806 ( 7.193 -7.365 -0.000) 10.294 14.100 ( -1.212 1.849 0.000) 2.211 14.536 ( 12.698 10.711 -0.000) 16.612 14.660 ( 7.757 3.155 -0.000) 8.374 14.730 ( 8.390 -1.624 -0.000) 8.546 14.932 ( 9.730 2.672 -0.000) 10.090 18.102 ( 1.314 0.826 -0.000) 1.552 18.112 ( 1.691 -0.402 -0.000) 1.738 18.344 ( -7.197 0.457 0.000) 7.211 18.679 ( -3.655 5.233 0.000) 6.383 18.748 ( -4.126 -1.358 0.000) 4.344 18.920 ( -7.331 -7.140 0.000) 10.233 19.277 ( 0.782 6.132 0.000) 6.182 19.437 ( -2.056 -2.112 -0.000) 2.948 19.477 ( -2.687 -5.124 -0.000) 5.786 20.101 ( 0.823 -1.834 -0.000) 2.011 20.106 ( 5.297 -0.405 -0.000) 5.312 20.248 ( -2.244 1.319 0.000) 2.603 ======================= Grid point 187 (25/29) ======================= q-point: (-0.50 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( 12.296 12.296 0.000) 17.389 1.957 ( 8.996 8.996 0.000) 12.723 2.015 ( 3.714 3.714 -0.000) 5.252 2.117 ( 7.059 7.059 0.000) 9.984 2.390 ( 3.775 3.775 -0.000) 5.339 2.463 ( 2.943 2.943 0.000) 4.162 3.099 ( 15.279 15.279 0.000) 21.608 3.306 ( 8.150 8.150 0.000) 11.525 3.716 ( -1.781 -1.781 0.000) 2.519 3.777 ( -2.262 -2.262 0.000) 3.198 3.842 ( -4.952 -4.952 0.000) 7.003 4.230 ( 3.120 3.120 0.000) 4.412 4.325 ( 2.253 2.253 -0.000) 3.187 4.463 ( -4.019 -4.019 0.000) 5.684 4.727 ( 3.195 3.195 0.000) 4.518 4.895 ( 0.456 0.456 0.000) 0.645 4.934 ( 5.106 5.106 -0.000) 7.221 4.970 ( -4.004 -4.004 0.000) 5.663 5.127 ( 2.495 2.495 0.000) 3.528 5.368 ( 0.129 0.129 0.000) 0.182 5.415 ( -1.237 -1.237 0.000) 1.749 5.814 ( 8.942 8.942 0.000) 12.645 6.174 ( 3.597 3.597 0.000) 5.087 6.188 ( 0.777 0.777 -0.000) 1.099 6.482 ( -8.730 -8.730 0.000) 12.346 6.540 ( -3.230 -3.230 0.000) 4.567 6.664 ( 2.221 2.221 0.000) 3.141 6.683 ( 1.607 1.607 0.000) 2.273 6.713 ( -1.683 -1.683 0.000) 2.381 6.748 ( -1.033 -1.033 0.000) 1.460 6.866 ( -4.982 -4.982 0.000) 7.045 6.885 ( -6.773 -6.773 0.000) 9.579 7.035 ( 3.215 3.215 0.000) 4.546 7.105 ( 0.495 0.495 0.000) 0.700 7.143 ( -5.483 -5.483 0.000) 7.754 7.175 ( -1.939 -1.939 0.000) 2.742 7.605 ( 0.696 0.696 0.000) 0.984 7.623 ( -1.399 -1.399 -0.000) 1.979 7.687 ( -0.812 -0.812 0.000) 1.149 7.804 ( -0.402 -0.402 -0.000) 0.569 7.832 ( 1.770 1.770 0.000) 2.503 8.463 ( -3.329 -3.329 -0.000) 4.708 8.470 ( -1.461 -1.461 0.000) 2.066 8.643 ( -2.430 -2.430 0.000) 3.436 8.694 ( -3.036 -3.036 0.000) 4.294 8.837 ( -5.972 -5.972 0.000) 8.446 8.911 ( -1.163 -1.163 0.000) 1.645 8.967 ( 2.657 2.657 0.000) 3.758 9.052 ( 0.840 0.840 0.000) 1.188 9.583 ( 5.892 5.892 0.000) 8.333 9.612 ( 4.128 4.128 -0.000) 5.837 9.678 ( 4.258 4.258 0.000) 6.022 9.769 ( 1.871 1.871 0.000) 2.647 9.904 ( 3.449 3.449 0.000) 4.878 10.043 ( -0.848 -0.848 0.000) 1.199 10.164 ( 2.236 2.236 0.000) 3.162 10.261 ( -5.425 -5.425 0.000) 7.672 10.388 ( 2.856 2.856 0.000) 4.039 10.496 ( 3.681 3.681 0.000) 5.206 10.745 ( 0.447 0.447 0.000) 0.632 10.897 ( -1.307 -1.307 -0.000) 1.848 10.965 ( -4.237 -4.237 -0.000) 5.992 11.016 ( 0.889 0.889 0.000) 1.257 11.442 ( 5.556 5.556 0.000) 7.857 11.541 ( 1.999 1.999 0.000) 2.827 11.816 ( -3.612 -3.612 -0.000) 5.107 11.852 ( -6.011 -6.011 0.000) 8.501 12.071 ( -7.345 -7.345 0.000) 10.387 12.225 ( 0.247 0.247 0.000) 0.349 12.361 ( -1.082 -1.082 0.000) 1.530 12.386 ( -4.993 -4.993 -0.000) 7.061 12.570 ( -5.194 -5.194 0.000) 7.346 12.635 ( -5.317 -5.317 0.000) 7.520 12.751 ( -10.199 -10.199 0.000) 14.424 13.217 ( 0.360 0.360 0.000) 0.509 13.252 ( -2.702 -2.702 0.000) 3.821 13.480 ( 3.938 3.938 0.000) 5.570 13.750 ( 7.374 7.374 0.000) 10.428 13.968 ( 0.351 0.351 0.000) 0.496 14.026 ( -1.294 -1.294 -0.000) 1.831 14.549 ( 12.324 12.324 0.000) 17.429 14.695 ( 6.559 6.559 0.000) 9.276 14.805 ( 4.759 4.759 0.000) 6.730 14.987 ( 6.754 6.754 0.000) 9.551 18.105 ( 1.548 1.548 0.000) 2.189 18.136 ( 1.018 1.018 0.000) 1.440 18.278 ( -3.135 -3.135 0.000) 4.433 18.610 ( 0.533 0.533 0.000) 0.753 18.728 ( -2.947 -2.947 0.000) 4.167 18.920 ( -7.692 -7.692 0.000) 10.878 19.235 ( 3.622 3.622 0.000) 5.122 19.438 ( -2.801 -2.801 0.000) 3.962 19.494 ( -3.900 -3.900 0.000) 5.516 20.118 ( -4.351 -4.351 0.000) 6.153 20.167 ( 2.648 2.648 0.000) 3.745 20.208 ( 2.837 2.837 -0.000) 4.012 ======================= Grid point 189 (26/29) ======================= q-point: (-0.38 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.970 ( 11.605 1.714 -1.714) 11.855 1.982 ( 11.079 1.387 -1.387) 11.251 2.071 ( 3.652 2.605 -2.605) 5.187 2.274 ( 7.774 5.247 -5.247) 10.747 2.281 ( 10.349 4.596 -4.596) 12.221 2.517 ( -5.567 10.700 -10.700) 16.123 3.209 ( 19.148 6.502 -6.502) 21.242 3.359 ( 6.246 10.971 -10.971) 16.726 3.725 ( -2.948 -3.595 3.595) 5.877 3.776 ( -1.256 -4.510 4.510) 6.500 3.788 ( -1.710 -4.763 4.763) 6.949 4.253 ( 7.809 -0.629 0.629) 7.859 4.351 ( 1.309 -0.195 0.195) 1.338 4.390 ( 1.609 -2.636 2.636) 4.060 4.803 ( -3.224 0.913 -0.913) 3.474 4.857 ( 2.063 -0.552 0.552) 2.206 4.920 ( -7.402 -0.642 0.642) 7.458 4.975 ( 13.292 -3.651 3.651) 14.259 5.270 ( -5.743 7.413 -7.413) 11.954 5.320 ( -2.460 6.072 -6.072) 8.932 5.373 ( -0.406 -0.307 0.307) 0.595 5.881 ( 11.853 5.239 -5.239) 13.978 6.192 ( 0.813 2.284 -2.284) 3.331 6.194 ( 0.365 1.850 -1.850) 2.641 6.425 ( -9.160 -8.401 8.401) 15.002 6.487 ( -9.592 -3.791 3.791) 10.989 6.670 ( 0.392 2.646 -2.646) 3.763 6.702 ( 1.054 0.065 -0.065) 1.058 6.709 ( 1.384 0.398 -0.398) 1.494 6.775 ( -0.400 -1.115 1.115) 1.627 6.799 ( -3.284 -2.487 2.487) 4.813 6.843 ( -2.565 -0.688 0.688) 2.743 7.081 ( -6.105 -0.744 0.744) 6.195 7.098 ( 1.334 0.582 -0.582) 1.568 7.110 ( -1.202 -0.262 0.262) 1.258 7.155 ( -2.895 0.889 -0.889) 3.156 7.582 ( 2.047 -3.048 3.048) 4.772 7.640 ( -1.145 1.013 -1.013) 1.834 7.670 ( -3.029 -0.307 0.307) 3.060 7.797 ( 3.142 -0.650 0.650) 3.274 7.848 ( -0.062 2.204 -2.204) 3.117 8.434 ( -1.464 -2.152 2.152) 3.377 8.467 ( -3.512 -0.347 0.347) 3.546 8.621 ( -1.491 -1.233 1.233) 2.295 8.672 ( -0.658 -4.834 4.834) 6.868 8.784 ( -9.710 -1.626 1.626) 9.979 8.934 ( 0.036 -0.791 0.791) 1.120 8.963 ( -0.925 -0.626 0.626) 1.280 9.050 ( 1.701 -0.202 0.202) 1.725 9.642 ( 6.898 2.784 -2.784) 7.942 9.650 ( 8.106 2.005 -2.005) 8.587 9.718 ( 3.340 5.536 -5.536) 8.511 9.749 ( 2.797 2.473 -2.473) 4.478 9.952 ( 3.860 2.997 -2.997) 5.733 10.042 ( 0.528 -3.583 3.583) 5.095 10.140 ( -6.643 -2.268 2.268) 7.377 10.253 ( 2.824 1.618 -1.618) 3.635 10.450 ( 3.123 -0.609 0.609) 3.240 10.490 ( 3.069 0.038 -0.038) 3.070 10.764 ( 3.198 -4.968 4.968) 7.719 10.894 ( -3.882 0.358 -0.358) 3.914 10.900 ( -4.578 0.208 -0.208) 4.587 11.021 ( 2.285 2.207 -2.207) 3.868 11.509 ( 2.426 5.998 -5.998) 8.823 11.532 ( 1.661 5.222 -5.222) 7.570 11.760 ( -2.017 -4.666 4.666) 6.900 11.827 ( -8.957 -2.515 2.515) 9.637 12.036 ( -7.213 -10.448 10.448) 16.442 12.221 ( 5.155 -3.113 3.113) 6.779 12.343 ( -1.560 -0.701 0.701) 1.849 12.356 ( -4.683 -1.899 1.899) 5.398 12.540 ( -6.078 -0.274 0.274) 6.091 12.622 ( -8.739 -2.264 2.264) 9.307 12.637 ( -10.222 -3.699 3.699) 11.483 13.222 ( -1.438 -1.297 1.297) 2.330 13.229 ( -1.893 -0.016 0.016) 1.893 13.500 ( 4.221 4.027 -4.027) 7.089 13.873 ( 6.312 -0.468 0.468) 6.347 13.891 ( 6.350 -1.863 1.863) 6.875 14.036 ( -5.005 2.537 -2.537) 6.158 14.627 ( 11.272 8.993 -8.993) 16.994 14.781 ( 7.748 1.868 -1.868) 8.186 14.821 ( 5.862 2.432 -2.432) 6.796 15.037 ( 7.856 3.767 -3.767) 9.492 18.125 ( 1.987 0.750 -0.750) 2.252 18.133 ( 1.789 0.542 -0.542) 1.947 18.258 ( -4.579 -0.518 0.518) 4.637 18.637 ( -1.227 0.372 -0.372) 1.335 18.677 ( -3.622 0.171 -0.171) 3.630 18.865 ( -7.460 -6.261 6.261) 11.578 19.289 ( 2.237 1.168 -1.168) 2.780 19.360 ( -2.522 1.825 -1.825) 3.609 19.491 ( -3.557 -4.551 4.551) 7.354 20.080 ( -5.143 -4.306 4.306) 7.971 20.192 ( 5.643 1.582 -1.582) 6.070 20.233 ( 1.415 2.516 -2.516) 3.830 ======================= Grid point 258 (27/29) ======================= q-point: (-0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.997 ( 13.568 -0.000 -0.000) 13.568 1.997 ( 13.568 -0.000 -0.000) 13.568 2.117 ( 0.280 -0.000 -0.000) 0.280 2.350 ( 8.553 -0.000 -0.000) 8.553 2.350 ( 8.553 -0.000 -0.000) 8.553 2.687 ( -6.180 0.000 0.000) 6.180 3.307 ( 21.323 -0.000 -0.000) 21.323 3.562 ( 7.816 -0.000 -0.000) 7.816 3.668 ( -1.123 0.000 0.000) 1.123 3.668 ( -1.123 0.000 0.000) 1.123 3.708 ( -1.774 0.000 0.000) 1.774 4.257 ( 6.464 -0.000 -0.000) 6.464 4.330 ( 4.833 -0.000 -0.000) 4.833 4.330 ( 4.833 -0.000 -0.000) 4.833 4.857 ( -6.771 0.000 0.000) 6.771 4.857 ( -6.771 0.000 0.000) 6.771 4.884 ( -8.017 0.000 0.000) 8.017 4.916 ( 21.313 -0.000 -0.000) 21.313 5.368 ( -0.001 0.000 0.000) 0.001 5.417 ( -3.710 0.000 0.000) 3.710 5.417 ( -3.710 0.000 0.000) 3.710 5.956 ( 14.348 -0.000 -0.000) 14.348 6.230 ( -13.959 0.000 0.000) 13.959 6.243 ( 0.081 -0.000 -0.000) 0.081 6.243 ( 0.081 -0.000 -0.000) 0.081 6.397 ( -15.830 0.000 0.000) 15.830 6.714 ( 2.874 -0.000 -0.000) 2.874 6.714 ( 2.874 -0.000 -0.000) 2.874 6.722 ( 0.501 -0.000 -0.000) 0.501 6.765 ( -0.336 0.000 0.000) 0.336 6.765 ( -0.336 0.000 0.000) 0.336 6.829 ( -2.877 0.000 0.000) 2.877 7.047 ( -9.590 0.000 0.000) 9.590 7.125 ( -0.059 0.000 0.000) 0.059 7.125 ( -0.059 0.000 0.000) 0.059 7.175 ( -3.125 0.000 0.000) 3.125 7.519 ( 3.006 -0.000 -0.000) 3.006 7.662 ( -3.082 0.000 0.000) 3.082 7.662 ( -3.082 0.000 0.000) 3.082 7.777 ( 4.717 -0.000 -0.000) 4.717 7.884 ( -0.851 0.000 0.000) 0.851 8.401 ( -0.796 0.000 0.000) 0.796 8.468 ( -3.867 0.000 0.000) 3.867 8.598 ( -0.545 0.000 0.000) 0.545 8.598 ( -0.545 0.000 0.000) 0.545 8.757 ( -9.745 0.000 0.000) 9.745 8.954 ( -0.085 0.000 0.000) 0.085 8.954 ( -0.085 0.000 0.000) 0.085 9.002 ( -1.835 0.000 0.000) 1.835 9.689 ( 8.434 -0.000 -0.000) 8.434 9.689 ( 8.434 -0.000 -0.000) 8.434 9.780 ( 5.307 -0.000 -0.000) 5.307 9.823 ( 3.592 -0.000 -0.000) 3.592 9.994 ( 1.100 -0.000 -0.000) 1.100 9.994 ( 1.100 -0.000 -0.000) 1.100 10.085 ( -2.249 0.000 0.000) 2.249 10.334 ( 6.575 -0.000 -0.000) 6.575 10.443 ( 1.663 -0.000 -0.000) 1.663 10.443 ( 1.663 -0.000 -0.000) 1.663 10.680 ( 3.921 -0.000 -0.000) 3.921 10.906 ( -6.793 0.000 0.000) 6.793 10.906 ( -6.793 0.000 0.000) 6.793 11.041 ( 6.018 -0.000 -0.000) 6.018 11.635 ( -0.321 0.000 0.000) 0.321 11.671 ( -0.220 0.000 0.000) 0.220 11.671 ( -0.220 0.000 0.000) 0.220 11.781 ( -10.243 0.000 0.000) 10.243 11.819 ( -5.876 0.000 0.000) 5.876 12.153 ( 5.891 -0.000 -0.000) 5.891 12.334 ( -2.782 0.000 0.000) 2.782 12.348 ( 0.710 -0.000 -0.000) 0.710 12.561 ( -6.775 0.000 0.000) 6.775 12.571 ( -12.411 0.000 0.000) 12.411 12.571 ( -12.411 0.000 0.000) 12.411 13.199 ( -0.922 0.000 0.000) 0.922 13.234 ( -2.801 0.000 0.000) 2.801 13.563 ( 3.122 -0.000 -0.000) 3.122 13.861 ( 7.103 -0.000 -0.000) 7.103 13.861 ( 7.103 -0.000 -0.000) 7.103 14.074 ( -4.322 0.000 0.000) 4.322 14.809 ( 8.507 -0.000 -0.000) 8.507 14.809 ( 8.507 -0.000 -0.000) 8.507 14.813 ( 9.502 -0.000 -0.000) 9.502 15.092 ( 8.874 -0.000 -0.000) 8.874 18.137 ( 2.195 -0.000 -0.000) 2.195 18.137 ( 2.195 -0.000 -0.000) 2.195 18.256 ( -5.248 0.000 0.000) 5.248 18.678 ( -3.763 0.000 0.000) 3.763 18.678 ( -3.763 0.000 0.000) 3.763 18.734 ( -7.309 0.000 0.000) 7.309 19.339 ( -0.034 0.000 0.000) 0.034 19.386 ( -2.574 0.000 0.000) 2.574 19.386 ( -2.574 0.000 0.000) 2.574 20.019 ( -4.179 0.000 0.000) 4.179 20.216 ( 5.822 -0.000 -0.000) 5.822 20.270 ( 1.622 -0.000 -0.000) 1.622 ======================= Grid point 267 (28/29) ======================= q-point: (-0.50 0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.083 ( 4.239 4.239 0.000) 5.995 2.103 ( 2.805 2.805 0.000) 3.967 2.124 ( 2.117 2.117 -0.000) 2.993 2.413 ( 10.287 10.287 0.000) 14.548 2.509 ( 4.105 4.105 -0.000) 5.805 2.542 ( 2.283 2.283 0.000) 3.228 3.487 ( 10.418 10.418 0.000) 14.734 3.544 ( 7.087 7.087 -0.000) 10.023 3.663 ( -1.752 -1.752 0.000) 2.478 3.711 ( -2.015 -2.015 0.000) 2.849 3.715 ( -3.292 -3.292 0.000) 4.655 4.316 ( 2.349 2.349 0.000) 3.322 4.352 ( -0.119 -0.119 -0.000) 0.169 4.377 ( -2.040 -2.040 0.000) 2.885 4.772 ( 0.312 0.312 0.000) 0.441 4.818 ( -3.857 -3.857 0.000) 5.454 4.825 ( -3.437 -3.437 0.000) 4.861 5.192 ( 9.694 9.694 0.000) 13.709 5.271 ( 5.998 5.998 -0.000) 8.482 5.371 ( 0.274 0.274 0.000) 0.388 5.388 ( -0.644 -0.644 0.000) 0.911 6.080 ( 7.846 7.846 0.000) 11.096 6.162 ( -7.088 -7.088 -0.000) 10.024 6.181 ( -3.900 -3.900 0.000) 5.516 6.245 ( -1.594 -1.594 0.000) 2.254 6.285 ( -8.115 -8.115 0.000) 11.476 6.714 ( 2.368 2.368 0.000) 3.349 6.748 ( 1.124 1.124 -0.000) 1.589 6.749 ( 2.286 2.286 0.000) 3.233 6.759 ( 1.388 1.388 0.000) 1.964 6.772 ( -0.589 -0.589 0.000) 0.833 6.813 ( -1.311 -1.311 0.000) 1.854 6.964 ( -5.804 -5.804 0.000) 8.208 7.112 ( 1.624 1.624 0.000) 2.297 7.126 ( 0.210 0.210 -0.000) 0.297 7.144 ( -0.846 -0.846 0.000) 1.196 7.590 ( -0.053 -0.053 0.000) 0.075 7.603 ( 0.058 0.058 -0.000) 0.082 7.639 ( -1.973 -1.973 0.000) 2.790 7.827 ( 0.495 0.495 -0.000) 0.700 7.853 ( -0.641 -0.641 0.000) 0.906 8.411 ( -0.245 -0.245 -0.000) 0.346 8.429 ( -1.053 -1.053 0.000) 1.490 8.598 ( -0.682 -0.682 0.000) 0.964 8.619 ( -1.874 -1.874 0.000) 2.650 8.663 ( -4.680 -4.680 0.000) 6.619 8.925 ( 0.863 0.863 0.000) 1.221 8.955 ( -1.061 -1.061 0.000) 1.501 9.006 ( -3.602 -3.602 0.000) 5.094 9.750 ( 4.174 4.174 0.000) 5.903 9.772 ( 1.950 1.950 -0.000) 2.758 9.789 ( 4.955 4.955 0.000) 7.008 9.832 ( 1.369 1.369 0.000) 1.936 10.004 ( 4.069 4.069 0.000) 5.754 10.058 ( -1.201 -2.633 -0.000) 2.894 10.058 ( 1.304 2.736 0.000) 3.030 10.338 ( 5.551 5.551 0.000) 7.850 10.452 ( 1.070 1.070 0.000) 1.514 10.519 ( -2.217 -2.217 0.000) 3.136 10.742 ( -0.059 -0.059 0.000) 0.084 10.818 ( -3.796 -3.796 -0.000) 5.368 10.830 ( -4.781 -4.781 0.000) 6.761 11.101 ( 3.913 3.913 0.000) 5.533 11.597 ( 4.427 4.427 0.000) 6.261 11.611 ( 2.307 2.307 -0.000) 3.263 11.698 ( -3.837 -3.837 -0.000) 5.426 11.710 ( -3.136 -3.136 0.000) 4.435 11.824 ( -8.351 -8.351 0.000) 11.810 12.262 ( 1.906 1.906 0.000) 2.696 12.280 ( -1.500 -1.500 -0.000) 2.122 12.347 ( 0.136 0.136 0.000) 0.192 12.452 ( -3.895 -3.895 0.000) 5.508 12.486 ( -5.394 -5.394 0.000) 7.629 12.499 ( -6.222 -6.222 -0.000) 8.799 13.200 ( -0.836 -0.836 -0.000) 1.182 13.205 ( -0.766 -0.766 0.000) 1.083 13.582 ( 2.918 2.918 0.000) 4.127 13.912 ( 3.731 3.731 0.000) 5.277 13.972 ( -0.205 -0.205 0.000) 0.290 13.987 ( -1.304 -1.304 -0.000) 1.844 14.842 ( 7.435 7.435 0.000) 10.515 14.874 ( 5.086 5.086 0.000) 7.193 14.913 ( 2.646 2.646 0.000) 3.742 15.161 ( 4.767 4.767 0.000) 6.741 18.154 ( 1.587 1.587 0.000) 2.245 18.165 ( 0.903 0.903 -0.000) 1.278 18.206 ( -1.797 -1.797 0.000) 2.541 18.617 ( 0.015 0.015 0.000) 0.021 18.650 ( -2.184 -2.184 0.000) 3.089 18.709 ( -6.050 -6.050 0.000) 8.556 19.313 ( 1.798 1.798 0.000) 2.543 19.367 ( -1.875 -1.875 0.000) 2.651 19.389 ( -3.148 -3.148 0.000) 4.452 19.990 ( -2.942 -2.942 0.000) 4.161 20.264 ( 2.554 2.554 0.000) 3.612 20.276 ( 1.739 1.739 -0.000) 2.459 ======================= Grid point 348 (29/29) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 19 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.145 ( 0.000 0.000 0.000) 0.000 2.145 ( 0.000 0.000 0.000) 0.000 2.145 ( 0.000 0.000 0.000) 0.000 2.578 ( 0.000 0.000 0.000) 0.000 2.578 ( 0.000 0.000 0.000) 0.000 2.578 ( 0.000 0.000 0.000) 0.000 3.634 ( 0.000 0.000 0.000) 0.000 3.634 ( 0.000 0.000 0.000) 0.000 3.634 ( 0.000 0.000 0.000) 0.000 3.689 ( 0.000 0.000 0.000) 0.000 3.689 ( 0.000 0.000 0.000) 0.000 4.346 ( 0.000 0.000 0.000) 0.000 4.346 ( 0.000 0.000 0.000) 0.000 4.346 ( 0.000 0.000 0.000) 0.000 4.769 ( 0.000 0.000 0.000) 0.000 4.769 ( 0.000 0.000 0.000) 0.000 4.769 ( 0.000 0.000 0.000) 0.000 5.378 ( 0.000 0.000 0.000) 0.000 5.378 ( 0.000 0.000 0.000) 0.000 5.378 ( 0.000 0.000 0.000) 0.000 5.378 ( 0.000 0.000 0.000) 0.000 6.008 ( 0.000 0.000 0.000) 0.000 6.008 ( 0.000 0.000 0.000) 0.000 6.232 ( 0.000 0.000 0.000) 0.000 6.232 ( 0.000 0.000 0.000) 0.000 6.232 ( 0.000 0.000 0.000) 0.000 6.759 ( 0.000 0.000 0.000) 0.000 6.759 ( 0.000 0.000 0.000) 0.000 6.759 ( 0.000 0.000 0.000) 0.000 6.795 ( 0.000 0.000 0.000) 0.000 6.795 ( 0.000 0.000 0.000) 0.000 6.795 ( 0.000 0.000 0.000) 0.000 6.856 ( 0.000 0.000 0.000) 0.000 7.128 ( 0.000 0.000 0.000) 0.000 7.128 ( 0.000 0.000 0.000) 0.000 7.128 ( 0.000 0.000 0.000) 0.000 7.607 ( 0.000 0.000 0.000) 0.000 7.607 ( 0.000 0.000 0.000) 0.000 7.607 ( 0.000 0.000 0.000) 0.000 7.826 ( -0.000 -0.000 -0.000) 0.000 7.826 ( 0.000 0.000 0.000) 0.000 8.417 ( 0.000 0.000 0.000) 0.000 8.417 ( 0.000 0.000 0.000) 0.000 8.592 ( 0.000 0.000 0.000) 0.000 8.592 ( 0.000 0.000 0.000) 0.000 8.592 ( 0.000 0.000 0.000) 0.000 8.940 ( 0.000 0.000 0.000) 0.000 8.940 ( 0.000 0.000 0.000) 0.000 8.940 ( 0.000 0.000 0.000) 0.000 9.797 ( 0.000 0.000 0.000) 0.000 9.797 ( 0.000 0.000 0.000) 0.000 9.797 ( 0.000 0.000 0.000) 0.000 9.866 ( 0.000 0.000 0.000) 0.000 10.106 ( 0.000 0.000 0.000) 0.000 10.106 ( 0.000 0.000 0.000) 0.000 10.106 ( 0.000 0.000 0.000) 0.000 10.447 ( 0.000 0.000 0.000) 0.000 10.447 ( 0.000 0.000 0.000) 0.000 10.447 ( 0.000 0.000 0.000) 0.000 10.743 ( 0.000 0.000 0.000) 0.000 10.743 ( 0.000 0.000 0.000) 0.000 10.743 ( 0.000 0.000 0.000) 0.000 11.175 ( 0.000 0.000 0.000) 0.000 11.629 ( -0.000 -0.000 -0.000) 0.000 11.629 ( 0.000 0.000 0.000) 0.000 11.681 ( 0.000 0.000 0.000) 0.000 11.681 ( 0.000 0.000 0.000) 0.000 11.681 ( 0.000 0.000 0.000) 0.000 12.295 ( 0.000 0.000 0.000) 0.000 12.295 ( 0.000 0.000 0.000) 0.000 12.365 ( 0.000 0.000 0.000) 0.000 12.365 ( 0.000 0.000 0.000) 0.000 12.365 ( 0.000 0.000 0.000) 0.000 12.416 ( 0.000 0.000 0.000) 0.000 13.191 ( 0.000 0.000 0.000) 0.000 13.191 ( 0.000 0.000 0.000) 0.000 13.629 ( 0.000 0.000 0.000) 0.000 13.965 ( 0.000 0.000 -0.000) 0.000 13.965 ( 0.000 0.000 0.000) 0.000 13.965 ( 0.000 0.000 0.000) 0.000 14.952 ( 0.000 0.000 0.000) 0.000 14.952 ( 0.000 0.000 0.000) 0.000 14.952 ( 0.000 0.000 0.000) 0.000 15.233 ( 0.000 0.000 0.000) 0.000 18.180 ( 0.000 0.000 0.000) 0.000 18.180 ( 0.000 0.000 0.000) 0.000 18.180 ( 0.000 0.000 0.000) 0.000 18.616 ( 0.000 0.000 0.000) 0.000 18.616 ( 0.000 0.000 0.000) 0.000 18.616 ( 0.000 0.000 0.000) 0.000 19.339 ( 0.000 0.000 0.000) 0.000 19.339 ( 0.000 0.000 0.000) 0.000 19.339 ( 0.000 0.000 0.000) 0.000 19.949 ( 0.000 0.000 0.000) 0.000 20.302 ( 0.000 0.000 0.000) 0.000 20.302 ( 0.000 0.000 0.000) 0.000 =================== 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 3/49152 10.0 74.157 74.157 74.157 0.000 0.000 -0.000 3/49152 20.0 74.049 74.049 74.049 0.000 0.000 -0.000 3/49152 30.0 45.295 45.295 45.295 0.000 0.000 -0.000 3/49152 40.0 25.126 25.126 25.126 0.000 0.000 -0.000 3/49152 50.0 14.795 14.795 14.795 0.000 0.000 -0.000 3/49152 60.0 9.606 9.606 9.606 0.000 0.000 -0.000 3/49152 70.0 6.791 6.791 6.791 0.000 0.000 -0.000 3/49152 80.0 5.125 5.125 5.125 0.000 0.000 -0.000 3/49152 90.0 4.063 4.063 4.063 0.000 0.000 -0.000 3/49152 100.0 3.342 3.342 3.342 0.000 0.000 -0.000 3/49152 110.0 2.829 2.829 2.829 0.000 0.000 -0.000 3/49152 120.0 2.449 2.449 2.449 0.000 0.000 -0.000 3/49152 130.0 2.158 2.158 2.158 0.000 0.000 -0.000 3/49152 140.0 1.929 1.929 1.929 0.000 0.000 -0.000 3/49152 150.0 1.745 1.745 1.745 0.000 0.000 -0.000 3/49152 160.0 1.593 1.593 1.593 0.000 0.000 -0.000 3/49152 170.0 1.467 1.467 1.467 0.000 0.000 -0.000 3/49152 180.0 1.360 1.360 1.360 0.000 0.000 -0.000 3/49152 190.0 1.268 1.268 1.268 0.000 0.000 -0.000 3/49152 200.0 1.189 1.189 1.189 0.000 0.000 -0.000 3/49152 210.0 1.119 1.119 1.119 0.000 0.000 -0.000 3/49152 220.0 1.058 1.058 1.058 0.000 0.000 -0.000 3/49152 230.0 1.003 1.003 1.003 0.000 0.000 -0.000 3/49152 240.0 0.954 0.954 0.954 0.000 0.000 -0.000 3/49152 250.0 0.910 0.910 0.910 0.000 0.000 -0.000 3/49152 260.0 0.870 0.870 0.870 0.000 0.000 -0.000 3/49152 270.0 0.834 0.834 0.834 0.000 0.000 -0.000 3/49152 280.0 0.800 0.800 0.800 0.000 0.000 -0.000 3/49152 290.0 0.770 0.770 0.770 0.000 0.000 -0.000 3/49152 300.0 0.741 0.741 0.741 0.000 0.000 -0.000 3/49152 310.0 0.715 0.715 0.715 0.000 0.000 -0.000 3/49152 320.0 0.691 0.691 0.691 0.000 0.000 -0.000 3/49152 330.0 0.668 0.668 0.668 0.000 0.000 -0.000 3/49152 340.0 0.647 0.647 0.647 0.000 0.000 -0.000 3/49152 350.0 0.627 0.627 0.627 0.000 0.000 -0.000 3/49152 360.0 0.609 0.609 0.609 0.000 0.000 -0.000 3/49152 370.0 0.591 0.591 0.591 0.000 0.000 -0.000 3/49152 380.0 0.575 0.575 0.575 0.000 0.000 -0.000 3/49152 390.0 0.560 0.560 0.560 0.000 0.000 -0.000 3/49152 400.0 0.545 0.545 0.545 0.000 0.000 -0.000 3/49152 410.0 0.531 0.531 0.531 0.000 0.000 -0.000 3/49152 420.0 0.518 0.518 0.518 0.000 0.000 -0.000 3/49152 430.0 0.505 0.505 0.505 0.000 0.000 -0.000 3/49152 440.0 0.493 0.493 0.493 0.000 0.000 -0.000 3/49152 450.0 0.482 0.482 0.482 0.000 0.000 -0.000 3/49152 460.0 0.471 0.471 0.471 0.000 0.000 -0.000 3/49152 470.0 0.461 0.461 0.461 0.000 0.000 -0.000 3/49152 480.0 0.451 0.451 0.451 0.000 0.000 -0.000 3/49152 490.0 0.442 0.442 0.442 0.000 0.000 -0.000 3/49152 500.0 0.433 0.433 0.433 0.000 0.000 -0.000 3/49152 510.0 0.424 0.424 0.424 0.000 0.000 -0.000 3/49152 520.0 0.416 0.416 0.416 0.000 0.000 -0.000 3/49152 530.0 0.408 0.408 0.408 0.000 0.000 -0.000 3/49152 540.0 0.400 0.400 0.400 0.000 0.000 -0.000 3/49152 550.0 0.392 0.392 0.392 0.000 0.000 -0.000 3/49152 560.0 0.385 0.385 0.385 0.000 0.000 -0.000 3/49152 570.0 0.378 0.378 0.378 0.000 0.000 -0.000 3/49152 580.0 0.372 0.372 0.372 0.000 0.000 -0.000 3/49152 590.0 0.365 0.365 0.365 0.000 0.000 -0.000 3/49152 600.0 0.359 0.359 0.359 0.000 0.000 -0.000 3/49152 610.0 0.353 0.353 0.353 0.000 0.000 -0.000 3/49152 620.0 0.348 0.348 0.348 0.000 0.000 -0.000 3/49152 630.0 0.342 0.342 0.342 0.000 0.000 -0.000 3/49152 640.0 0.337 0.337 0.337 0.000 0.000 -0.000 3/49152 650.0 0.331 0.331 0.331 0.000 0.000 -0.000 3/49152 660.0 0.326 0.326 0.326 0.000 0.000 -0.000 3/49152 670.0 0.321 0.321 0.321 0.000 0.000 -0.000 3/49152 680.0 0.317 0.317 0.317 0.000 0.000 -0.000 3/49152 690.0 0.312 0.312 0.312 0.000 0.000 -0.000 3/49152 700.0 0.308 0.308 0.308 0.000 0.000 -0.000 3/49152 710.0 0.303 0.303 0.303 0.000 0.000 -0.000 3/49152 720.0 0.299 0.299 0.299 0.000 0.000 -0.000 3/49152 730.0 0.295 0.295 0.295 0.000 0.000 -0.000 3/49152 740.0 0.291 0.291 0.291 0.000 0.000 -0.000 3/49152 750.0 0.287 0.287 0.287 0.000 0.000 -0.000 3/49152 760.0 0.283 0.283 0.283 0.000 0.000 -0.000 3/49152 770.0 0.279 0.279 0.279 0.000 0.000 -0.000 3/49152 780.0 0.276 0.276 0.276 0.000 0.000 -0.000 3/49152 790.0 0.272 0.272 0.272 0.000 0.000 -0.000 3/49152 800.0 0.269 0.269 0.269 0.000 0.000 -0.000 3/49152 810.0 0.266 0.266 0.266 0.000 0.000 -0.000 3/49152 820.0 0.262 0.262 0.262 0.000 0.000 -0.000 3/49152 830.0 0.259 0.259 0.259 0.000 0.000 -0.000 3/49152 840.0 0.256 0.256 0.256 0.000 0.000 -0.000 3/49152 850.0 0.253 0.253 0.253 0.000 0.000 -0.000 3/49152 860.0 0.250 0.250 0.250 0.000 0.000 -0.000 3/49152 870.0 0.247 0.247 0.247 0.000 0.000 -0.000 3/49152 880.0 0.245 0.245 0.245 0.000 0.000 -0.000 3/49152 890.0 0.242 0.242 0.242 0.000 0.000 -0.000 3/49152 900.0 0.239 0.239 0.239 0.000 0.000 -0.000 3/49152 910.0 0.236 0.236 0.236 0.000 0.000 -0.000 3/49152 920.0 0.234 0.234 0.234 0.000 0.000 -0.000 3/49152 930.0 0.231 0.231 0.231 0.000 0.000 -0.000 3/49152 940.0 0.229 0.229 0.229 0.000 0.000 -0.000 3/49152 950.0 0.227 0.227 0.227 0.000 0.000 -0.000 3/49152 960.0 0.224 0.224 0.224 0.000 0.000 -0.000 3/49152 970.0 0.222 0.222 0.222 0.000 0.000 -0.000 3/49152 980.0 0.220 0.220 0.220 0.000 0.000 -0.000 3/49152 990.0 0.217 0.217 0.217 0.000 0.000 -0.000 3/49152 1000.0 0.215 0.215 0.215 0.000 0.000 -0.000 3/49152 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 01:24:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|