----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:13:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2/c (13) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.856035510728940 0.000000000000000 0.000000000000000 b 0.000000000000000 8.151356880000000 0.000000000000000 c -1.664477129239358 0.000000000000000 7.980958711928323 Atomic positions (fractional): *1 Ba 0.50000000000000 0.73107294884288 0.25000000000000 137.327 2 Ba 0.50000000000000 0.26892705115712 0.75000000000000 137.327 *3 Ca 0.00000000000000 0.16213814930072 0.25000000000000 40.078 4 Ca 0.00000000000000 0.83786185069928 0.75000000000000 40.078 *5 I 0.24877947959423 0.43432976603296 0.39672666416583 126.904 *6 I 0.25087062609293 0.06353462627611 0.01283754326950 126.904 7 I 0.24877947959423 0.56567023396704 0.89672666416583 126.904 8 I 0.25087062609293 0.93646537372389 0.51283754326950 126.904 9 I 0.74912937390707 0.06353462627611 0.48716245673050 126.904 10 I 0.75122052040577 0.43432976603296 0.10327333583418 126.904 11 I 0.74912937390707 0.93646537372389 0.98716245673050 126.904 12 I 0.75122052040577 0.56567023396704 0.60327333583417 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.856035510728940 0.000000000000000 0.000000000000000 b 0.000000000000000 8.151356880000000 0.000000000000000 c -1.664477129239358 0.000000000000000 7.980958711928323 Atomic positions (fractional): *1 Ba 0.50000000000000 0.73107294884288 0.25000000000000 137.327 > 1 2 Ba 0.50000000000000 0.26892705115712 0.75000000000000 137.327 > 2 *3 Ca 0.00000000000000 0.16213814930072 0.25000000000000 40.078 > 3 4 Ca 0.00000000000000 0.83786185069928 0.75000000000000 40.078 > 4 *5 I 0.24877947959423 0.43432976603296 0.39672666416583 126.904 > 5 *6 I 0.25087062609293 0.06353462627611 0.01283754326950 126.904 > 6 7 I 0.24877947959423 0.56567023396704 0.89672666416583 126.904 > 7 8 I 0.25087062609293 0.93646537372389 0.51283754326950 126.904 > 8 9 I 0.74912937390707 0.06353462627611 0.48716245673050 126.904 > 9 10 I 0.75122052040577 0.43432976603296 0.10327333583418 126.904 > 10 11 I 0.74912937390707 0.93646537372389 0.98716245673050 126.904 > 11 12 I 0.75122052040577 0.56567023396704 0.60327333583417 126.904 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 23.568106532186821 0.000000000000000 0.000000000000000 b 0.000000000000000 16.302713760000000 0.000000000000000 c -3.328954258478716 0.000000000000000 15.961917423856645 Atomic positions (fractional): *1 Ba 0.16666666666667 0.36553647442144 0.12500000000000 137.327 > 1 2 Ba 0.50000000000000 0.36553647442144 0.12500000000000 137.327 > 1 3 Ba 0.83333333333333 0.36553647442144 0.12500000000000 137.327 > 1 4 Ba 0.16666666666667 0.86553647442144 0.12500000000000 137.327 > 1 5 Ba 0.50000000000000 0.86553647442144 0.12500000000000 137.327 > 1 6 Ba 0.83333333333333 0.86553647442144 0.12500000000000 137.327 > 1 7 Ba 0.16666666666667 0.36553647442144 0.62500000000000 137.327 > 1 8 Ba 0.50000000000000 0.36553647442144 0.62500000000000 137.327 > 1 9 Ba 0.83333333333333 0.36553647442144 0.62500000000000 137.327 > 1 10 Ba 0.16666666666667 0.86553647442144 0.62500000000000 137.327 > 1 11 Ba 0.50000000000000 0.86553647442144 0.62500000000000 137.327 > 1 12 Ba 0.83333333333333 0.86553647442144 0.62500000000000 137.327 > 1 13 Ba 0.16666666666667 0.13446352557856 0.37500000000000 137.327 > 2 14 Ba 0.50000000000000 0.13446352557856 0.37500000000000 137.327 > 2 15 Ba 0.83333333333333 0.13446352557856 0.37500000000000 137.327 > 2 16 Ba 0.16666666666667 0.63446352557856 0.37500000000000 137.327 > 2 17 Ba 0.50000000000000 0.63446352557856 0.37500000000000 137.327 > 2 18 Ba 0.83333333333333 0.63446352557856 0.37500000000000 137.327 > 2 19 Ba 0.16666666666667 0.13446352557856 0.87500000000000 137.327 > 2 20 Ba 0.50000000000000 0.13446352557856 0.87500000000000 137.327 > 2 21 Ba 0.83333333333333 0.13446352557856 0.87500000000000 137.327 > 2 22 Ba 0.16666666666667 0.63446352557856 0.87500000000000 137.327 > 2 23 Ba 0.50000000000000 0.63446352557856 0.87500000000000 137.327 > 2 24 Ba 0.83333333333333 0.63446352557856 0.87500000000000 137.327 > 2 *25 Ca 0.00000000000000 0.08106907465036 0.12500000000000 40.078 > 3 26 Ca 0.33333333333333 0.08106907465036 0.12500000000000 40.078 > 3 27 Ca 0.66666666666667 0.08106907465036 0.12500000000000 40.078 > 3 28 Ca 0.00000000000000 0.58106907465036 0.12500000000000 40.078 > 3 29 Ca 0.33333333333333 0.58106907465036 0.12500000000000 40.078 > 3 30 Ca 0.66666666666667 0.58106907465036 0.12500000000000 40.078 > 3 31 Ca 0.00000000000000 0.08106907465036 0.62500000000000 40.078 > 3 32 Ca 0.33333333333333 0.08106907465036 0.62500000000000 40.078 > 3 33 Ca 0.66666666666667 0.08106907465036 0.62500000000000 40.078 > 3 34 Ca 0.00000000000000 0.58106907465036 0.62500000000000 40.078 > 3 35 Ca 0.33333333333333 0.58106907465036 0.62500000000000 40.078 > 3 36 Ca 0.66666666666667 0.58106907465036 0.62500000000000 40.078 > 3 37 Ca 0.00000000000000 0.41893092534964 0.37500000000000 40.078 > 4 38 Ca 0.33333333333333 0.41893092534964 0.37500000000000 40.078 > 4 39 Ca 0.66666666666667 0.41893092534964 0.37500000000000 40.078 > 4 40 Ca 0.00000000000000 0.91893092534964 0.37500000000000 40.078 > 4 41 Ca 0.33333333333333 0.91893092534964 0.37500000000000 40.078 > 4 42 Ca 0.66666666666667 0.91893092534964 0.37500000000000 40.078 > 4 43 Ca 0.00000000000000 0.41893092534964 0.87500000000000 40.078 > 4 44 Ca 0.33333333333333 0.41893092534964 0.87500000000000 40.078 > 4 45 Ca 0.66666666666667 0.41893092534964 0.87500000000000 40.078 > 4 46 Ca 0.00000000000000 0.91893092534964 0.87500000000000 40.078 > 4 47 Ca 0.33333333333333 0.91893092534964 0.87500000000000 40.078 > 4 48 Ca 0.66666666666667 0.91893092534964 0.87500000000000 40.078 > 4 *49 I 0.08292649319808 0.21716488301648 0.19836333208291 126.904 > 5 50 I 0.41625982653141 0.21716488301648 0.19836333208291 126.904 > 5 51 I 0.74959315986474 0.21716488301648 0.19836333208291 126.904 > 5 52 I 0.08292649319808 0.71716488301648 0.19836333208291 126.904 > 5 53 I 0.41625982653141 0.71716488301648 0.19836333208291 126.904 > 5 54 I 0.74959315986474 0.71716488301648 0.19836333208291 126.904 > 5 55 I 0.08292649319808 0.21716488301648 0.69836333208291 126.904 > 5 56 I 0.41625982653141 0.21716488301648 0.69836333208291 126.904 > 5 57 I 0.74959315986474 0.21716488301648 0.69836333208291 126.904 > 5 58 I 0.08292649319808 0.71716488301648 0.69836333208291 126.904 > 5 59 I 0.41625982653141 0.71716488301648 0.69836333208291 126.904 > 5 60 I 0.74959315986474 0.71716488301648 0.69836333208291 126.904 > 5 *61 I 0.08362354203098 0.03176731313806 0.00641877163475 126.904 > 6 62 I 0.41695687536431 0.03176731313806 0.00641877163475 126.904 > 6 63 I 0.75029020869764 0.03176731313806 0.00641877163475 126.904 > 6 64 I 0.08362354203098 0.53176731313806 0.00641877163475 126.904 > 6 65 I 0.41695687536431 0.53176731313806 0.00641877163475 126.904 > 6 66 I 0.75029020869764 0.53176731313806 0.00641877163475 126.904 > 6 67 I 0.08362354203098 0.03176731313806 0.50641877163475 126.904 > 6 68 I 0.41695687536431 0.03176731313806 0.50641877163475 126.904 > 6 69 I 0.75029020869764 0.03176731313806 0.50641877163475 126.904 > 6 70 I 0.08362354203098 0.53176731313806 0.50641877163475 126.904 > 6 71 I 0.41695687536431 0.53176731313806 0.50641877163475 126.904 > 6 72 I 0.75029020869764 0.53176731313806 0.50641877163475 126.904 > 6 73 I 0.08292649319808 0.28283511698352 0.44836333208291 126.904 > 7 74 I 0.41625982653141 0.28283511698352 0.44836333208291 126.904 > 7 75 I 0.74959315986474 0.28283511698352 0.44836333208291 126.904 > 7 76 I 0.08292649319808 0.78283511698352 0.44836333208291 126.904 > 7 77 I 0.41625982653141 0.78283511698352 0.44836333208291 126.904 > 7 78 I 0.74959315986474 0.78283511698352 0.44836333208291 126.904 > 7 79 I 0.08292649319808 0.28283511698352 0.94836333208291 126.904 > 7 80 I 0.41625982653141 0.28283511698352 0.94836333208291 126.904 > 7 81 I 0.74959315986474 0.28283511698352 0.94836333208291 126.904 > 7 82 I 0.08292649319808 0.78283511698352 0.94836333208291 126.904 > 7 83 I 0.41625982653141 0.78283511698352 0.94836333208291 126.904 > 7 84 I 0.74959315986474 0.78283511698352 0.94836333208291 126.904 > 7 85 I 0.08362354203098 0.46823268686194 0.25641877163475 126.904 > 8 86 I 0.41695687536431 0.46823268686194 0.25641877163475 126.904 > 8 87 I 0.75029020869764 0.46823268686194 0.25641877163475 126.904 > 8 88 I 0.08362354203098 0.96823268686194 0.25641877163475 126.904 > 8 89 I 0.41695687536431 0.96823268686194 0.25641877163475 126.904 > 8 90 I 0.75029020869764 0.96823268686194 0.25641877163475 126.904 > 8 91 I 0.08362354203098 0.46823268686194 0.75641877163475 126.904 > 8 92 I 0.41695687536431 0.46823268686194 0.75641877163475 126.904 > 8 93 I 0.75029020869764 0.46823268686194 0.75641877163475 126.904 > 8 94 I 0.08362354203098 0.96823268686194 0.75641877163475 126.904 > 8 95 I 0.41695687536431 0.96823268686194 0.75641877163475 126.904 > 8 96 I 0.75029020869764 0.96823268686194 0.75641877163475 126.904 > 8 97 I 0.24970979130236 0.03176731313806 0.24358122836525 126.904 > 9 98 I 0.58304312463569 0.03176731313806 0.24358122836525 126.904 > 9 99 I 0.91637645796902 0.03176731313806 0.24358122836525 126.904 > 9 100 I 0.24970979130236 0.53176731313806 0.24358122836525 126.904 > 9 101 I 0.58304312463569 0.53176731313806 0.24358122836525 126.904 > 9 102 I 0.91637645796902 0.53176731313806 0.24358122836525 126.904 > 9 103 I 0.24970979130236 0.03176731313806 0.74358122836525 126.904 > 9 104 I 0.58304312463569 0.03176731313806 0.74358122836525 126.904 > 9 105 I 0.91637645796902 0.03176731313806 0.74358122836525 126.904 > 9 106 I 0.24970979130236 0.53176731313806 0.74358122836525 126.904 > 9 107 I 0.58304312463569 0.53176731313806 0.74358122836525 126.904 > 9 108 I 0.91637645796902 0.53176731313806 0.74358122836525 126.904 > 9 109 I 0.25040684013526 0.21716488301648 0.05163666791709 126.904 > 10 110 I 0.58374017346859 0.21716488301648 0.05163666791709 126.904 > 10 111 I 0.91707350680192 0.21716488301648 0.05163666791709 126.904 > 10 112 I 0.25040684013526 0.71716488301648 0.05163666791709 126.904 > 10 113 I 0.58374017346859 0.71716488301648 0.05163666791709 126.904 > 10 114 I 0.91707350680192 0.71716488301648 0.05163666791709 126.904 > 10 115 I 0.25040684013526 0.21716488301648 0.55163666791709 126.904 > 10 116 I 0.58374017346859 0.21716488301648 0.55163666791709 126.904 > 10 117 I 0.91707350680192 0.21716488301648 0.55163666791709 126.904 > 10 118 I 0.25040684013526 0.71716488301648 0.55163666791709 126.904 > 10 119 I 0.58374017346859 0.71716488301648 0.55163666791709 126.904 > 10 120 I 0.91707350680192 0.71716488301648 0.55163666791709 126.904 > 10 121 I 0.24970979130236 0.46823268686194 0.49358122836525 126.904 > 11 122 I 0.58304312463569 0.46823268686194 0.49358122836525 126.904 > 11 123 I 0.91637645796902 0.46823268686194 0.49358122836525 126.904 > 11 124 I 0.24970979130236 0.96823268686194 0.49358122836525 126.904 > 11 125 I 0.58304312463569 0.96823268686194 0.49358122836525 126.904 > 11 126 I 0.91637645796902 0.96823268686194 0.49358122836525 126.904 > 11 127 I 0.24970979130236 0.46823268686194 0.99358122836525 126.904 > 11 128 I 0.58304312463569 0.46823268686194 0.99358122836525 126.904 > 11 129 I 0.91637645796902 0.46823268686194 0.99358122836525 126.904 > 11 130 I 0.24970979130236 0.96823268686194 0.99358122836525 126.904 > 11 131 I 0.58304312463569 0.96823268686194 0.99358122836525 126.904 > 11 132 I 0.91637645796902 0.96823268686194 0.99358122836525 126.904 > 11 133 I 0.25040684013526 0.28283511698352 0.30163666791709 126.904 > 12 134 I 0.58374017346859 0.28283511698352 0.30163666791709 126.904 > 12 135 I 0.91707350680192 0.28283511698352 0.30163666791709 126.904 > 12 136 I 0.25040684013526 0.78283511698352 0.30163666791709 126.904 > 12 137 I 0.58374017346859 0.78283511698352 0.30163666791709 126.904 > 12 138 I 0.91707350680192 0.78283511698352 0.30163666791709 126.904 > 12 139 I 0.25040684013526 0.28283511698352 0.80163666791709 126.904 > 12 140 I 0.58374017346859 0.28283511698352 0.80163666791709 126.904 > 12 141 I 0.91707350680192 0.28283511698352 0.80163666791709 126.904 > 12 142 I 0.25040684013526 0.78283511698352 0.80163666791709 126.904 > 12 143 I 0.58374017346859 0.78283511698352 0.80163666791709 126.904 > 12 144 I 0.91707350680192 0.78283511698352 0.80163666791709 126.904 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0148059 0.0000000 0.0529142 0.0000000 4.0523985 0.0000000 0.0528893 0.0000000 4.0561577 -------------------------- Born effective charges -------------------------- 1 Ba 2.4503579 0.0000000 -0.0770287 0.0000000 2.7465117 0.0000000 -0.0245384 0.0000000 2.8264248 2 Ba 2.4503579 0.0000000 -0.0770287 0.0000000 2.7465117 0.0000000 -0.0245384 0.0000000 2.8264248 3 Ca 2.6757378 0.0000000 0.2039953 0.0000000 2.2329835 0.0000000 0.1642441 0.0000000 2.2292096 4 Ca 2.6757378 0.0000000 0.2039953 0.0000000 2.2329835 0.0000000 0.1642441 0.0000000 2.2292096 5 I -1.1783275 -0.5286918 -0.2629160 -0.5065152 -1.4384345 0.1254655 -0.2719386 0.1285276 -1.2042739 6 I -1.3847203 -0.0338137 0.1994327 -0.0680745 -1.0513130 0.0126507 0.2020857 0.0116020 -1.3235433 7 I -1.1783275 0.5286918 -0.2629160 0.5065152 -1.4384345 -0.1254655 -0.2719386 -0.1285276 -1.2042739 8 I -1.3847203 0.0338137 0.1994327 0.0680745 -1.0513130 -0.0126507 0.2020857 -0.0116020 -1.3235433 9 I -1.3847203 0.0338137 0.1994327 0.0680745 -1.0513130 -0.0126507 0.2020857 -0.0116020 -1.3235433 10 I -1.1783275 0.5286918 -0.2629160 0.5065152 -1.4384345 -0.1254655 -0.2719386 -0.1285276 -1.2042739 11 I -1.3847203 -0.0338137 0.1994327 -0.0680745 -1.0513130 0.0126507 0.2020857 0.0116020 -1.3235433 12 I -1.1783275 -0.5286918 -0.2629160 -0.5065152 -1.4384345 0.1254655 -0.2719386 0.1285276 -1.2042739 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2074 Number of blocks in projector: 2074 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 440 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 424 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 424 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 262 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 262 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 262 Use standard eigh solver. Tree of FC basis block matrices: - (2074, 2047), data: False |-- (262, 258), data: True |-- (262, 258), data: True |-- (262, 258), data: True |-- (424, 420), data: True |-- (424, 420), data: True |-- (440, 433), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 400 - Time: 0.927 Solver_block: 200 / 400 - Time: 0.920 Solver_block: 300 / 400 - Time: 0.873 Solver_block: 400 / 400 - Time: 0.898 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.738 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2074 Number of blocks in projector: 2074 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 440 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 424 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 424 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 262 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 262 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 262 Use standard eigh solver. Tree of FC basis block matrices: - (2074, 2047), data: False |-- (262, 258), data: True |-- (262, 258), data: True |-- (262, 258), data: True |-- (424, 420), data: True |-- (424, 420), data: True |-- (440, 433), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:14:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:14:15]------------------------- 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): [3 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2/c (13) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.856035510728940 0.000000000000000 0.000000000000000 b 0.000000000000000 8.151356880000000 0.000000000000000 c -1.664477129239358 0.000000000000000 7.980958711928323 Atomic positions (fractional): 1 Ba 0.50000000000000 0.73107294884288 0.25000000000000 137.327 2 Ba 0.50000000000000 0.26892705115712 0.75000000000000 137.327 3 Ca 0.00000000000000 0.16213814930072 0.25000000000000 40.078 4 Ca 0.00000000000000 0.83786185069928 0.75000000000000 40.078 5 I 0.24877947959423 0.43432976603296 0.39672666416583 126.904 6 I 0.25087062609293 0.06353462627611 0.01283754326950 126.904 7 I 0.24877947959423 0.56567023396704 0.89672666416583 126.904 8 I 0.25087062609293 0.93646537372389 0.51283754326950 126.904 9 I 0.74912937390707 0.06353462627611 0.48716245673050 126.904 10 I 0.75122052040577 0.43432976603296 0.10327333583418 126.904 11 I 0.74912937390707 0.93646537372389 0.98716245673050 126.904 12 I 0.75122052040577 0.56567023396704 0.60327333583417 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 23.568106532186821 0.000000000000000 0.000000000000000 b 0.000000000000000 16.302713760000000 0.000000000000000 c -3.328954258478716 0.000000000000000 15.961917423856645 Atomic positions (fractional): 1 Ba 0.16666666666667 0.36553647442144 0.12500000000000 137.327 > 1 2 Ba 0.50000000000000 0.36553647442144 0.12500000000000 137.327 > 1 3 Ba 0.83333333333333 0.36553647442144 0.12500000000000 137.327 > 1 4 Ba 0.16666666666667 0.86553647442144 0.12500000000000 137.327 > 1 5 Ba 0.50000000000000 0.86553647442144 0.12500000000000 137.327 > 1 6 Ba 0.83333333333333 0.86553647442144 0.12500000000000 137.327 > 1 7 Ba 0.16666666666667 0.36553647442144 0.62500000000000 137.327 > 1 8 Ba 0.50000000000000 0.36553647442144 0.62500000000000 137.327 > 1 9 Ba 0.83333333333333 0.36553647442144 0.62500000000000 137.327 > 1 10 Ba 0.16666666666667 0.86553647442144 0.62500000000000 137.327 > 1 11 Ba 0.50000000000000 0.86553647442144 0.62500000000000 137.327 > 1 12 Ba 0.83333333333333 0.86553647442144 0.62500000000000 137.327 > 1 13 Ba 0.16666666666667 0.13446352557856 0.37500000000000 137.327 > 13 14 Ba 0.50000000000000 0.13446352557856 0.37500000000000 137.327 > 13 15 Ba 0.83333333333333 0.13446352557856 0.37500000000000 137.327 > 13 16 Ba 0.16666666666667 0.63446352557856 0.37500000000000 137.327 > 13 17 Ba 0.50000000000000 0.63446352557856 0.37500000000000 137.327 > 13 18 Ba 0.83333333333333 0.63446352557856 0.37500000000000 137.327 > 13 19 Ba 0.16666666666667 0.13446352557856 0.87500000000000 137.327 > 13 20 Ba 0.50000000000000 0.13446352557856 0.87500000000000 137.327 > 13 21 Ba 0.83333333333333 0.13446352557856 0.87500000000000 137.327 > 13 22 Ba 0.16666666666667 0.63446352557856 0.87500000000000 137.327 > 13 23 Ba 0.50000000000000 0.63446352557856 0.87500000000000 137.327 > 13 24 Ba 0.83333333333333 0.63446352557856 0.87500000000000 137.327 > 13 25 Ca 0.00000000000000 0.08106907465036 0.12500000000000 40.078 > 25 26 Ca 0.33333333333333 0.08106907465036 0.12500000000000 40.078 > 25 27 Ca 0.66666666666667 0.08106907465036 0.12500000000000 40.078 > 25 28 Ca 0.00000000000000 0.58106907465036 0.12500000000000 40.078 > 25 29 Ca 0.33333333333333 0.58106907465036 0.12500000000000 40.078 > 25 30 Ca 0.66666666666667 0.58106907465036 0.12500000000000 40.078 > 25 31 Ca 0.00000000000000 0.08106907465036 0.62500000000000 40.078 > 25 32 Ca 0.33333333333333 0.08106907465036 0.62500000000000 40.078 > 25 33 Ca 0.66666666666667 0.08106907465036 0.62500000000000 40.078 > 25 34 Ca 0.00000000000000 0.58106907465036 0.62500000000000 40.078 > 25 35 Ca 0.33333333333333 0.58106907465036 0.62500000000000 40.078 > 25 36 Ca 0.66666666666667 0.58106907465036 0.62500000000000 40.078 > 25 37 Ca 0.00000000000000 0.41893092534964 0.37500000000000 40.078 > 37 38 Ca 0.33333333333333 0.41893092534964 0.37500000000000 40.078 > 37 39 Ca 0.66666666666667 0.41893092534964 0.37500000000000 40.078 > 37 40 Ca 0.00000000000000 0.91893092534964 0.37500000000000 40.078 > 37 41 Ca 0.33333333333333 0.91893092534964 0.37500000000000 40.078 > 37 42 Ca 0.66666666666667 0.91893092534964 0.37500000000000 40.078 > 37 43 Ca 0.00000000000000 0.41893092534964 0.87500000000000 40.078 > 37 44 Ca 0.33333333333333 0.41893092534964 0.87500000000000 40.078 > 37 45 Ca 0.66666666666667 0.41893092534964 0.87500000000000 40.078 > 37 46 Ca 0.00000000000000 0.91893092534964 0.87500000000000 40.078 > 37 47 Ca 0.33333333333333 0.91893092534964 0.87500000000000 40.078 > 37 48 Ca 0.66666666666667 0.91893092534964 0.87500000000000 40.078 > 37 49 I 0.08292649319808 0.21716488301648 0.19836333208291 126.904 > 49 50 I 0.41625982653141 0.21716488301648 0.19836333208291 126.904 > 49 51 I 0.74959315986474 0.21716488301648 0.19836333208291 126.904 > 49 52 I 0.08292649319808 0.71716488301648 0.19836333208291 126.904 > 49 53 I 0.41625982653141 0.71716488301648 0.19836333208291 126.904 > 49 54 I 0.74959315986474 0.71716488301648 0.19836333208291 126.904 > 49 55 I 0.08292649319808 0.21716488301648 0.69836333208291 126.904 > 49 56 I 0.41625982653141 0.21716488301648 0.69836333208291 126.904 > 49 57 I 0.74959315986474 0.21716488301648 0.69836333208291 126.904 > 49 58 I 0.08292649319808 0.71716488301648 0.69836333208291 126.904 > 49 59 I 0.41625982653141 0.71716488301648 0.69836333208291 126.904 > 49 60 I 0.74959315986474 0.71716488301648 0.69836333208291 126.904 > 49 61 I 0.08362354203098 0.03176731313806 0.00641877163475 126.904 > 61 62 I 0.41695687536431 0.03176731313806 0.00641877163475 126.904 > 61 63 I 0.75029020869764 0.03176731313806 0.00641877163475 126.904 > 61 64 I 0.08362354203098 0.53176731313806 0.00641877163475 126.904 > 61 65 I 0.41695687536431 0.53176731313806 0.00641877163475 126.904 > 61 66 I 0.75029020869764 0.53176731313806 0.00641877163475 126.904 > 61 67 I 0.08362354203098 0.03176731313806 0.50641877163475 126.904 > 61 68 I 0.41695687536431 0.03176731313806 0.50641877163475 126.904 > 61 69 I 0.75029020869764 0.03176731313806 0.50641877163475 126.904 > 61 70 I 0.08362354203098 0.53176731313806 0.50641877163475 126.904 > 61 71 I 0.41695687536431 0.53176731313806 0.50641877163475 126.904 > 61 72 I 0.75029020869764 0.53176731313806 0.50641877163475 126.904 > 61 73 I 0.08292649319808 0.28283511698352 0.44836333208291 126.904 > 73 74 I 0.41625982653141 0.28283511698352 0.44836333208291 126.904 > 73 75 I 0.74959315986474 0.28283511698352 0.44836333208291 126.904 > 73 76 I 0.08292649319808 0.78283511698352 0.44836333208291 126.904 > 73 77 I 0.41625982653141 0.78283511698352 0.44836333208291 126.904 > 73 78 I 0.74959315986474 0.78283511698352 0.44836333208291 126.904 > 73 79 I 0.08292649319808 0.28283511698352 0.94836333208291 126.904 > 73 80 I 0.41625982653141 0.28283511698352 0.94836333208291 126.904 > 73 81 I 0.74959315986474 0.28283511698352 0.94836333208291 126.904 > 73 82 I 0.08292649319808 0.78283511698352 0.94836333208291 126.904 > 73 83 I 0.41625982653141 0.78283511698352 0.94836333208291 126.904 > 73 84 I 0.74959315986474 0.78283511698352 0.94836333208291 126.904 > 73 85 I 0.08362354203098 0.46823268686194 0.25641877163475 126.904 > 85 86 I 0.41695687536431 0.46823268686194 0.25641877163475 126.904 > 85 87 I 0.75029020869764 0.46823268686194 0.25641877163475 126.904 > 85 88 I 0.08362354203098 0.96823268686194 0.25641877163475 126.904 > 85 89 I 0.41695687536431 0.96823268686194 0.25641877163475 126.904 > 85 90 I 0.75029020869764 0.96823268686194 0.25641877163475 126.904 > 85 91 I 0.08362354203098 0.46823268686194 0.75641877163475 126.904 > 85 92 I 0.41695687536431 0.46823268686194 0.75641877163475 126.904 > 85 93 I 0.75029020869764 0.46823268686194 0.75641877163475 126.904 > 85 94 I 0.08362354203098 0.96823268686194 0.75641877163475 126.904 > 85 95 I 0.41695687536431 0.96823268686194 0.75641877163475 126.904 > 85 96 I 0.75029020869764 0.96823268686194 0.75641877163475 126.904 > 85 97 I 0.24970979130236 0.03176731313806 0.24358122836525 126.904 > 97 98 I 0.58304312463569 0.03176731313806 0.24358122836525 126.904 > 97 99 I 0.91637645796902 0.03176731313806 0.24358122836525 126.904 > 97 100 I 0.24970979130236 0.53176731313806 0.24358122836525 126.904 > 97 101 I 0.58304312463569 0.53176731313806 0.24358122836525 126.904 > 97 102 I 0.91637645796902 0.53176731313806 0.24358122836525 126.904 > 97 103 I 0.24970979130236 0.03176731313806 0.74358122836525 126.904 > 97 104 I 0.58304312463569 0.03176731313806 0.74358122836525 126.904 > 97 105 I 0.91637645796902 0.03176731313806 0.74358122836525 126.904 > 97 106 I 0.24970979130236 0.53176731313806 0.74358122836525 126.904 > 97 107 I 0.58304312463569 0.53176731313806 0.74358122836525 126.904 > 97 108 I 0.91637645796902 0.53176731313806 0.74358122836525 126.904 > 97 109 I 0.25040684013526 0.21716488301648 0.05163666791709 126.904 > 109 110 I 0.58374017346859 0.21716488301648 0.05163666791709 126.904 > 109 111 I 0.91707350680192 0.21716488301648 0.05163666791709 126.904 > 109 112 I 0.25040684013526 0.71716488301648 0.05163666791709 126.904 > 109 113 I 0.58374017346859 0.71716488301648 0.05163666791709 126.904 > 109 114 I 0.91707350680192 0.71716488301648 0.05163666791709 126.904 > 109 115 I 0.25040684013526 0.21716488301648 0.55163666791709 126.904 > 109 116 I 0.58374017346859 0.21716488301648 0.55163666791709 126.904 > 109 117 I 0.91707350680192 0.21716488301648 0.55163666791709 126.904 > 109 118 I 0.25040684013526 0.71716488301648 0.55163666791709 126.904 > 109 119 I 0.58374017346859 0.71716488301648 0.55163666791709 126.904 > 109 120 I 0.91707350680192 0.71716488301648 0.55163666791709 126.904 > 109 121 I 0.24970979130236 0.46823268686194 0.49358122836525 126.904 > 121 122 I 0.58304312463569 0.46823268686194 0.49358122836525 126.904 > 121 123 I 0.91637645796902 0.46823268686194 0.49358122836525 126.904 > 121 124 I 0.24970979130236 0.96823268686194 0.49358122836525 126.904 > 121 125 I 0.58304312463569 0.96823268686194 0.49358122836525 126.904 > 121 126 I 0.91637645796902 0.96823268686194 0.49358122836525 126.904 > 121 127 I 0.24970979130236 0.46823268686194 0.99358122836525 126.904 > 121 128 I 0.58304312463569 0.46823268686194 0.99358122836525 126.904 > 121 129 I 0.91637645796902 0.46823268686194 0.99358122836525 126.904 > 121 130 I 0.24970979130236 0.96823268686194 0.99358122836525 126.904 > 121 131 I 0.58304312463569 0.96823268686194 0.99358122836525 126.904 > 121 132 I 0.91637645796902 0.96823268686194 0.99358122836525 126.904 > 121 133 I 0.25040684013526 0.28283511698352 0.30163666791709 126.904 > 133 134 I 0.58374017346859 0.28283511698352 0.30163666791709 126.904 > 133 135 I 0.91707350680192 0.28283511698352 0.30163666791709 126.904 > 133 136 I 0.25040684013526 0.78283511698352 0.30163666791709 126.904 > 133 137 I 0.58374017346859 0.78283511698352 0.30163666791709 126.904 > 133 138 I 0.91707350680192 0.78283511698352 0.30163666791709 126.904 > 133 139 I 0.25040684013526 0.28283511698352 0.80163666791709 126.904 > 133 140 I 0.58374017346859 0.28283511698352 0.80163666791709 126.904 > 133 141 I 0.91707350680192 0.28283511698352 0.80163666791709 126.904 > 133 142 I 0.25040684013526 0.78283511698352 0.80163666791709 126.904 > 133 143 I 0.58374017346859 0.78283511698352 0.80163666791709 126.904 > 133 144 I 0.91707350680192 0.78283511698352 0.80163666791709 126.904 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0148059 0.0000000 0.0529142 0.0000000 4.0523985 0.0000000 0.0528893 0.0000000 4.0561577 -------------------------- Born effective charges -------------------------- 1 Ba 2.4503579 0.0000000 -0.0770287 0.0000000 2.7465117 0.0000000 -0.0245384 0.0000000 2.8264248 2 Ba 2.4503579 0.0000000 -0.0770287 0.0000000 2.7465117 0.0000000 -0.0245384 0.0000000 2.8264248 3 Ca 2.6757378 0.0000000 0.2039953 0.0000000 2.2329835 0.0000000 0.1642441 0.0000000 2.2292096 4 Ca 2.6757378 0.0000000 0.2039953 0.0000000 2.2329835 0.0000000 0.1642441 0.0000000 2.2292096 5 I -1.1783275 -0.5286918 -0.2629160 -0.5065152 -1.4384345 0.1254655 -0.2719386 0.1285276 -1.2042739 6 I -1.3847203 -0.0338137 0.1994327 -0.0680745 -1.0513130 0.0126507 0.2020857 0.0116020 -1.3235433 7 I -1.1783275 0.5286918 -0.2629160 0.5065152 -1.4384345 -0.1254655 -0.2719386 -0.1285276 -1.2042739 8 I -1.3847203 0.0338137 0.1994327 0.0680745 -1.0513130 -0.0126507 0.2020857 -0.0116020 -1.3235433 9 I -1.3847203 0.0338137 0.1994327 0.0680745 -1.0513130 -0.0126507 0.2020857 -0.0116020 -1.3235433 10 I -1.1783275 0.5286918 -0.2629160 0.5065152 -1.4384345 -0.1254655 -0.2719386 -0.1285276 -1.2042739 11 I -1.3847203 -0.0338137 0.1994327 -0.0680745 -1.0513130 0.0126507 0.2020857 0.0116020 -1.3235433 12 I -1.1783275 -0.5286918 -0.2629160 -0.5065152 -1.4384345 0.1254655 -0.2719386 0.1285276 -1.2042739 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0020 0.0000 0.0098] [ 0.0020 0.0000 -0.0098] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0020 0.0000 0.0098] [ 0.0020 0.0000 -0.0098] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0020 0.0000 0.0098] [ 0.0020 0.0000 -0.0098] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0020 0.0000 0.0098] [ 0.0020 0.0000 -0.0098] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:14:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:14:39]------------------------- 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: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2/c (13) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.856035510728940 0.000000000000000 0.000000000000000 b 0.000000000000000 8.151356880000000 0.000000000000000 c -1.664477129239358 0.000000000000000 7.980958711928323 Atomic positions (fractional): 1 Ba 0.50000000000000 0.73107294884288 0.25000000000000 137.327 2 Ba 0.50000000000000 0.26892705115712 0.75000000000000 137.327 3 Ca 0.00000000000000 0.16213814930072 0.25000000000000 40.078 4 Ca 0.00000000000000 0.83786185069928 0.75000000000000 40.078 5 I 0.24877947959423 0.43432976603296 0.39672666416583 126.904 6 I 0.25087062609293 0.06353462627611 0.01283754326950 126.904 7 I 0.24877947959423 0.56567023396704 0.89672666416583 126.904 8 I 0.25087062609293 0.93646537372389 0.51283754326950 126.904 9 I 0.74912937390707 0.06353462627611 0.48716245673050 126.904 10 I 0.75122052040577 0.43432976603296 0.10327333583418 126.904 11 I 0.74912937390707 0.93646537372389 0.98716245673050 126.904 12 I 0.75122052040577 0.56567023396704 0.60327333583417 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 23.568106532186821 0.000000000000000 0.000000000000000 b 0.000000000000000 16.302713760000000 0.000000000000000 c -3.328954258478716 0.000000000000000 15.961917423856645 Atomic positions (fractional): 1 Ba 0.16666666666667 0.36553647442144 0.12500000000000 137.327 > 1 2 Ba 0.50000000000000 0.36553647442144 0.12500000000000 137.327 > 1 3 Ba 0.83333333333333 0.36553647442144 0.12500000000000 137.327 > 1 4 Ba 0.16666666666667 0.86553647442144 0.12500000000000 137.327 > 1 5 Ba 0.50000000000000 0.86553647442144 0.12500000000000 137.327 > 1 6 Ba 0.83333333333333 0.86553647442144 0.12500000000000 137.327 > 1 7 Ba 0.16666666666667 0.36553647442144 0.62500000000000 137.327 > 1 8 Ba 0.50000000000000 0.36553647442144 0.62500000000000 137.327 > 1 9 Ba 0.83333333333333 0.36553647442144 0.62500000000000 137.327 > 1 10 Ba 0.16666666666667 0.86553647442144 0.62500000000000 137.327 > 1 11 Ba 0.50000000000000 0.86553647442144 0.62500000000000 137.327 > 1 12 Ba 0.83333333333333 0.86553647442144 0.62500000000000 137.327 > 1 13 Ba 0.16666666666667 0.13446352557856 0.37500000000000 137.327 > 13 14 Ba 0.50000000000000 0.13446352557856 0.37500000000000 137.327 > 13 15 Ba 0.83333333333333 0.13446352557856 0.37500000000000 137.327 > 13 16 Ba 0.16666666666667 0.63446352557856 0.37500000000000 137.327 > 13 17 Ba 0.50000000000000 0.63446352557856 0.37500000000000 137.327 > 13 18 Ba 0.83333333333333 0.63446352557856 0.37500000000000 137.327 > 13 19 Ba 0.16666666666667 0.13446352557856 0.87500000000000 137.327 > 13 20 Ba 0.50000000000000 0.13446352557856 0.87500000000000 137.327 > 13 21 Ba 0.83333333333333 0.13446352557856 0.87500000000000 137.327 > 13 22 Ba 0.16666666666667 0.63446352557856 0.87500000000000 137.327 > 13 23 Ba 0.50000000000000 0.63446352557856 0.87500000000000 137.327 > 13 24 Ba 0.83333333333333 0.63446352557856 0.87500000000000 137.327 > 13 25 Ca 0.00000000000000 0.08106907465036 0.12500000000000 40.078 > 25 26 Ca 0.33333333333333 0.08106907465036 0.12500000000000 40.078 > 25 27 Ca 0.66666666666667 0.08106907465036 0.12500000000000 40.078 > 25 28 Ca 0.00000000000000 0.58106907465036 0.12500000000000 40.078 > 25 29 Ca 0.33333333333333 0.58106907465036 0.12500000000000 40.078 > 25 30 Ca 0.66666666666667 0.58106907465036 0.12500000000000 40.078 > 25 31 Ca 0.00000000000000 0.08106907465036 0.62500000000000 40.078 > 25 32 Ca 0.33333333333333 0.08106907465036 0.62500000000000 40.078 > 25 33 Ca 0.66666666666667 0.08106907465036 0.62500000000000 40.078 > 25 34 Ca 0.00000000000000 0.58106907465036 0.62500000000000 40.078 > 25 35 Ca 0.33333333333333 0.58106907465036 0.62500000000000 40.078 > 25 36 Ca 0.66666666666667 0.58106907465036 0.62500000000000 40.078 > 25 37 Ca 0.00000000000000 0.41893092534964 0.37500000000000 40.078 > 37 38 Ca 0.33333333333333 0.41893092534964 0.37500000000000 40.078 > 37 39 Ca 0.66666666666667 0.41893092534964 0.37500000000000 40.078 > 37 40 Ca 0.00000000000000 0.91893092534964 0.37500000000000 40.078 > 37 41 Ca 0.33333333333333 0.91893092534964 0.37500000000000 40.078 > 37 42 Ca 0.66666666666667 0.91893092534964 0.37500000000000 40.078 > 37 43 Ca 0.00000000000000 0.41893092534964 0.87500000000000 40.078 > 37 44 Ca 0.33333333333333 0.41893092534964 0.87500000000000 40.078 > 37 45 Ca 0.66666666666667 0.41893092534964 0.87500000000000 40.078 > 37 46 Ca 0.00000000000000 0.91893092534964 0.87500000000000 40.078 > 37 47 Ca 0.33333333333333 0.91893092534964 0.87500000000000 40.078 > 37 48 Ca 0.66666666666667 0.91893092534964 0.87500000000000 40.078 > 37 49 I 0.08292649319808 0.21716488301648 0.19836333208291 126.904 > 49 50 I 0.41625982653141 0.21716488301648 0.19836333208291 126.904 > 49 51 I 0.74959315986474 0.21716488301648 0.19836333208291 126.904 > 49 52 I 0.08292649319808 0.71716488301648 0.19836333208291 126.904 > 49 53 I 0.41625982653141 0.71716488301648 0.19836333208291 126.904 > 49 54 I 0.74959315986474 0.71716488301648 0.19836333208291 126.904 > 49 55 I 0.08292649319808 0.21716488301648 0.69836333208291 126.904 > 49 56 I 0.41625982653141 0.21716488301648 0.69836333208291 126.904 > 49 57 I 0.74959315986474 0.21716488301648 0.69836333208291 126.904 > 49 58 I 0.08292649319808 0.71716488301648 0.69836333208291 126.904 > 49 59 I 0.41625982653141 0.71716488301648 0.69836333208291 126.904 > 49 60 I 0.74959315986474 0.71716488301648 0.69836333208291 126.904 > 49 61 I 0.08362354203098 0.03176731313806 0.00641877163475 126.904 > 61 62 I 0.41695687536431 0.03176731313806 0.00641877163475 126.904 > 61 63 I 0.75029020869764 0.03176731313806 0.00641877163475 126.904 > 61 64 I 0.08362354203098 0.53176731313806 0.00641877163475 126.904 > 61 65 I 0.41695687536431 0.53176731313806 0.00641877163475 126.904 > 61 66 I 0.75029020869764 0.53176731313806 0.00641877163475 126.904 > 61 67 I 0.08362354203098 0.03176731313806 0.50641877163475 126.904 > 61 68 I 0.41695687536431 0.03176731313806 0.50641877163475 126.904 > 61 69 I 0.75029020869764 0.03176731313806 0.50641877163475 126.904 > 61 70 I 0.08362354203098 0.53176731313806 0.50641877163475 126.904 > 61 71 I 0.41695687536431 0.53176731313806 0.50641877163475 126.904 > 61 72 I 0.75029020869764 0.53176731313806 0.50641877163475 126.904 > 61 73 I 0.08292649319808 0.28283511698352 0.44836333208291 126.904 > 73 74 I 0.41625982653141 0.28283511698352 0.44836333208291 126.904 > 73 75 I 0.74959315986474 0.28283511698352 0.44836333208291 126.904 > 73 76 I 0.08292649319808 0.78283511698352 0.44836333208291 126.904 > 73 77 I 0.41625982653141 0.78283511698352 0.44836333208291 126.904 > 73 78 I 0.74959315986474 0.78283511698352 0.44836333208291 126.904 > 73 79 I 0.08292649319808 0.28283511698352 0.94836333208291 126.904 > 73 80 I 0.41625982653141 0.28283511698352 0.94836333208291 126.904 > 73 81 I 0.74959315986474 0.28283511698352 0.94836333208291 126.904 > 73 82 I 0.08292649319808 0.78283511698352 0.94836333208291 126.904 > 73 83 I 0.41625982653141 0.78283511698352 0.94836333208291 126.904 > 73 84 I 0.74959315986474 0.78283511698352 0.94836333208291 126.904 > 73 85 I 0.08362354203098 0.46823268686194 0.25641877163475 126.904 > 85 86 I 0.41695687536431 0.46823268686194 0.25641877163475 126.904 > 85 87 I 0.75029020869764 0.46823268686194 0.25641877163475 126.904 > 85 88 I 0.08362354203098 0.96823268686194 0.25641877163475 126.904 > 85 89 I 0.41695687536431 0.96823268686194 0.25641877163475 126.904 > 85 90 I 0.75029020869764 0.96823268686194 0.25641877163475 126.904 > 85 91 I 0.08362354203098 0.46823268686194 0.75641877163475 126.904 > 85 92 I 0.41695687536431 0.46823268686194 0.75641877163475 126.904 > 85 93 I 0.75029020869764 0.46823268686194 0.75641877163475 126.904 > 85 94 I 0.08362354203098 0.96823268686194 0.75641877163475 126.904 > 85 95 I 0.41695687536431 0.96823268686194 0.75641877163475 126.904 > 85 96 I 0.75029020869764 0.96823268686194 0.75641877163475 126.904 > 85 97 I 0.24970979130236 0.03176731313806 0.24358122836525 126.904 > 97 98 I 0.58304312463569 0.03176731313806 0.24358122836525 126.904 > 97 99 I 0.91637645796902 0.03176731313806 0.24358122836525 126.904 > 97 100 I 0.24970979130236 0.53176731313806 0.24358122836525 126.904 > 97 101 I 0.58304312463569 0.53176731313806 0.24358122836525 126.904 > 97 102 I 0.91637645796902 0.53176731313806 0.24358122836525 126.904 > 97 103 I 0.24970979130236 0.03176731313806 0.74358122836525 126.904 > 97 104 I 0.58304312463569 0.03176731313806 0.74358122836525 126.904 > 97 105 I 0.91637645796902 0.03176731313806 0.74358122836525 126.904 > 97 106 I 0.24970979130236 0.53176731313806 0.74358122836525 126.904 > 97 107 I 0.58304312463569 0.53176731313806 0.74358122836525 126.904 > 97 108 I 0.91637645796902 0.53176731313806 0.74358122836525 126.904 > 97 109 I 0.25040684013526 0.21716488301648 0.05163666791709 126.904 > 109 110 I 0.58374017346859 0.21716488301648 0.05163666791709 126.904 > 109 111 I 0.91707350680192 0.21716488301648 0.05163666791709 126.904 > 109 112 I 0.25040684013526 0.71716488301648 0.05163666791709 126.904 > 109 113 I 0.58374017346859 0.71716488301648 0.05163666791709 126.904 > 109 114 I 0.91707350680192 0.71716488301648 0.05163666791709 126.904 > 109 115 I 0.25040684013526 0.21716488301648 0.55163666791709 126.904 > 109 116 I 0.58374017346859 0.21716488301648 0.55163666791709 126.904 > 109 117 I 0.91707350680192 0.21716488301648 0.55163666791709 126.904 > 109 118 I 0.25040684013526 0.71716488301648 0.55163666791709 126.904 > 109 119 I 0.58374017346859 0.71716488301648 0.55163666791709 126.904 > 109 120 I 0.91707350680192 0.71716488301648 0.55163666791709 126.904 > 109 121 I 0.24970979130236 0.46823268686194 0.49358122836525 126.904 > 121 122 I 0.58304312463569 0.46823268686194 0.49358122836525 126.904 > 121 123 I 0.91637645796902 0.46823268686194 0.49358122836525 126.904 > 121 124 I 0.24970979130236 0.96823268686194 0.49358122836525 126.904 > 121 125 I 0.58304312463569 0.96823268686194 0.49358122836525 126.904 > 121 126 I 0.91637645796902 0.96823268686194 0.49358122836525 126.904 > 121 127 I 0.24970979130236 0.46823268686194 0.99358122836525 126.904 > 121 128 I 0.58304312463569 0.46823268686194 0.99358122836525 126.904 > 121 129 I 0.91637645796902 0.46823268686194 0.99358122836525 126.904 > 121 130 I 0.24970979130236 0.96823268686194 0.99358122836525 126.904 > 121 131 I 0.58304312463569 0.96823268686194 0.99358122836525 126.904 > 121 132 I 0.91637645796902 0.96823268686194 0.99358122836525 126.904 > 121 133 I 0.25040684013526 0.28283511698352 0.30163666791709 126.904 > 133 134 I 0.58374017346859 0.28283511698352 0.30163666791709 126.904 > 133 135 I 0.91707350680192 0.28283511698352 0.30163666791709 126.904 > 133 136 I 0.25040684013526 0.78283511698352 0.30163666791709 126.904 > 133 137 I 0.58374017346859 0.78283511698352 0.30163666791709 126.904 > 133 138 I 0.91707350680192 0.78283511698352 0.30163666791709 126.904 > 133 139 I 0.25040684013526 0.28283511698352 0.80163666791709 126.904 > 133 140 I 0.58374017346859 0.28283511698352 0.80163666791709 126.904 > 133 141 I 0.91707350680192 0.28283511698352 0.80163666791709 126.904 > 133 142 I 0.25040684013526 0.78283511698352 0.80163666791709 126.904 > 133 143 I 0.58374017346859 0.78283511698352 0.80163666791709 126.904 > 133 144 I 0.91707350680192 0.78283511698352 0.80163666791709 126.904 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.0148059 0.0000000 0.0529142 0.0000000 4.0523985 0.0000000 0.0528893 0.0000000 4.0561577 -------------------------- Born effective charges -------------------------- 1 Ba 2.4503579 0.0000000 -0.0770287 0.0000000 2.7465117 0.0000000 -0.0245384 0.0000000 2.8264248 2 Ba 2.4503579 0.0000000 -0.0770287 0.0000000 2.7465117 0.0000000 -0.0245384 0.0000000 2.8264248 3 Ca 2.6757378 0.0000000 0.2039953 0.0000000 2.2329835 0.0000000 0.1642441 0.0000000 2.2292096 4 Ca 2.6757378 0.0000000 0.2039953 0.0000000 2.2329835 0.0000000 0.1642441 0.0000000 2.2292096 5 I -1.1783275 -0.5286918 -0.2629160 -0.5065152 -1.4384345 0.1254655 -0.2719386 0.1285276 -1.2042739 6 I -1.3847203 -0.0338137 0.1994327 -0.0680745 -1.0513130 0.0126507 0.2020857 0.0116020 -1.3235433 7 I -1.1783275 0.5286918 -0.2629160 0.5065152 -1.4384345 -0.1254655 -0.2719386 -0.1285276 -1.2042739 8 I -1.3847203 0.0338137 0.1994327 0.0680745 -1.0513130 -0.0126507 0.2020857 -0.0116020 -1.3235433 9 I -1.3847203 0.0338137 0.1994327 0.0680745 -1.0513130 -0.0126507 0.2020857 -0.0116020 -1.3235433 10 I -1.1783275 0.5286918 -0.2629160 0.5065152 -1.4384345 -0.1254655 -0.2719386 -0.1285276 -1.2042739 11 I -1.3847203 -0.0338137 0.1994327 -0.0680745 -1.0513130 0.0126507 0.2020857 0.0116020 -1.3235433 12 I -1.1783275 -0.5286918 -0.2629160 -0.5065152 -1.4384345 0.1254655 -0.2719386 0.1285276 -1.2042739 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: -0.00000000 (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 ... [ 7 6 6 ] 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: 0.52, Number of G-points: 295, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/88) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.808 ( 0.000 0.000 0.000) 0.000 0.840 ( 0.000 0.000 0.000) 0.000 0.850 ( 0.000 0.000 0.000) 0.000 1.158 ( 0.000 0.000 0.000) 0.000 1.215 ( 0.000 0.000 0.000) 0.000 1.344 ( 0.000 0.000 0.000) 0.000 1.371 ( 0.000 0.000 0.000) 0.000 1.439 ( 0.000 0.000 0.000) 0.000 1.487 ( 0.000 0.000 0.000) 0.000 1.544 ( 0.000 0.000 0.000) 0.000 1.652 ( 0.000 0.000 0.000) 0.000 1.734 ( 0.000 0.000 0.000) 0.000 1.880 ( 0.000 0.000 0.000) 0.000 1.948 ( 0.000 0.000 0.000) 0.000 2.010 ( 0.000 0.000 0.000) 0.000 2.038 ( 0.000 0.000 0.000) 0.000 2.288 ( 0.000 0.000 0.000) 0.000 2.366 ( 0.000 0.000 0.000) 0.000 2.410 ( 0.000 0.000 0.000) 0.000 2.705 ( 0.000 0.000 0.000) 0.000 2.734 ( 0.000 0.000 0.000) 0.000 2.770 ( 0.000 0.000 0.000) 0.000 2.794 ( 0.000 0.000 0.000) 0.000 2.919 ( 0.000 0.000 0.000) 0.000 2.972 ( 0.000 0.000 0.000) 0.000 2.981 ( 0.000 0.000 0.000) 0.000 3.080 ( 0.000 0.000 0.000) 0.000 4.432 ( 0.000 0.000 0.000) 0.000 4.844 ( 0.000 0.000 0.000) 0.000 5.012 ( 0.000 0.000 0.000) 0.000 5.277 ( 0.000 0.000 0.000) 0.000 5.491 ( 0.000 0.000 0.000) 0.000 5.737 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/88) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.217 ( 11.760 0.000 1.936) 11.918 0.240 ( 11.936 0.000 1.633) 12.047 0.442 ( 22.816 0.000 4.948) 23.346 0.774 ( -1.721 0.000 -2.645) 3.156 0.859 ( 0.528 0.000 0.453) 0.696 0.911 ( 6.482 0.000 -2.746) 7.040 1.137 ( -1.824 0.000 1.265) 2.219 1.239 ( 2.001 0.000 -0.308) 2.025 1.336 ( -3.518 0.000 2.169) 4.133 1.379 ( 2.125 0.000 1.516) 2.610 1.411 ( -1.638 0.000 -1.945) 2.543 1.527 ( 4.418 0.000 -4.087) 6.019 1.599 ( 3.785 0.000 5.272) 6.490 1.639 ( -3.674 0.000 0.557) 3.716 1.739 ( 0.978 0.000 -0.679) 1.191 1.935 ( 4.542 0.000 1.920) 4.931 1.942 ( -0.261 0.000 -2.320) 2.334 2.045 ( 0.624 0.000 -1.600) 1.717 2.103 ( 1.801 0.000 -2.162) 2.814 2.263 ( -2.325 0.000 -0.597) 2.401 2.350 ( -1.757 0.000 0.214) 1.770 2.409 ( -0.202 0.000 0.709) 0.737 2.663 ( -7.909 0.000 -1.803) 8.112 2.714 ( -1.629 0.000 -2.503) 2.986 2.778 ( 1.422 0.000 -2.053) 2.497 2.864 ( 3.055 0.000 -6.178) 6.892 2.918 ( -0.104 0.000 -0.156) 0.187 2.927 ( -3.843 0.000 -1.979) 4.322 3.099 ( 0.937 0.000 4.484) 4.581 3.338 ( 0.713 0.000 13.331) 13.350 4.438 ( 0.597 0.000 0.262) 0.652 4.826 ( -2.092 0.000 1.038) 2.336 5.021 ( 0.595 0.000 1.292) 1.422 5.248 ( -2.892 0.000 -0.414) 2.922 5.455 ( -3.288 0.000 -2.027) 3.862 6.502 ( -0.430 0.000 1.131) 1.210 ======================= Grid point 2 (3/88) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.435 ( 8.621 0.000 1.660) 8.779 0.439 ( 11.341 0.000 2.953) 11.719 0.724 ( -0.978 0.000 -2.488) 2.673 0.828 ( 12.672 0.000 7.669) 14.812 0.851 ( -1.621 0.000 -1.934) 2.523 1.092 ( 16.614 0.000 -5.888) 17.627 1.114 ( -1.425 0.000 2.118) 2.553 1.264 ( -5.085 0.000 2.519) 5.674 1.266 ( 0.555 0.000 -0.006) 0.555 1.392 ( 0.585 0.000 -0.489) 0.763 1.426 ( 2.019 0.000 1.125) 2.312 1.563 ( -0.789 0.000 -3.849) 3.930 1.613 ( 2.787 0.000 0.646) 2.861 1.691 ( 3.155 0.000 6.933) 7.617 1.769 ( 2.606 0.000 -1.352) 2.936 1.911 ( -2.819 0.000 0.078) 2.821 2.032 ( 4.581 0.000 2.932) 5.439 2.042 ( 1.377 0.000 -7.880) 7.999 2.133 ( 1.257 0.000 -0.737) 1.457 2.215 ( -2.465 0.000 -0.213) 2.474 2.308 ( -2.771 0.000 0.175) 2.777 2.409 ( -0.239 0.000 1.292) 1.314 2.493 ( -10.104 0.000 1.339) 10.193 2.667 ( -2.180 0.000 -2.243) 3.128 2.792 ( -5.803 0.000 -2.777) 6.433 2.804 ( 1.985 0.000 -1.691) 2.608 2.916 ( -0.025 0.000 -0.235) 0.237 2.921 ( 1.634 0.000 -2.663) 3.124 3.137 ( 1.138 0.000 4.508) 4.650 3.396 ( 1.484 0.000 4.985) 5.201 4.454 ( 0.745 0.000 1.262) 1.466 4.783 ( -3.033 0.000 1.742) 3.498 5.041 ( 0.877 0.000 1.777) 1.982 5.183 ( -3.541 0.000 -1.134) 3.718 5.372 ( -4.232 0.000 -2.646) 4.992 6.499 ( -0.260 0.000 0.601) 0.655 ======================= Grid point 3 (4/88) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( 4.847 0.000 1.755) 5.155 0.635 ( 8.256 0.000 3.683) 9.041 0.675 ( -2.577 0.000 -2.121) 3.337 0.783 ( -4.437 0.000 -3.755) 5.812 1.013 ( 6.789 0.000 2.410) 7.204 1.103 ( -0.465 0.000 1.195) 1.282 1.161 ( -5.786 0.000 0.737) 5.833 1.260 ( -0.645 0.000 -0.131) 0.659 1.380 ( 9.240 0.000 -2.196) 9.498 1.418 ( 1.301 0.000 0.532) 1.405 1.459 ( 1.556 0.000 -0.571) 1.657 1.569 ( 3.778 0.000 3.125) 4.903 1.665 ( 2.125 0.000 -2.388) 3.197 1.758 ( 1.791 0.000 4.742) 5.069 1.800 ( 0.675 0.000 -1.786) 1.909 1.854 ( -2.460 0.000 -0.075) 2.462 2.047 ( 1.735 0.000 -5.110) 5.396 2.070 ( -4.104 0.000 0.505) 4.135 2.124 ( 0.140 0.000 0.742) 0.755 2.179 ( -1.287 0.000 0.282) 1.317 2.273 ( -0.068 0.000 0.189) 0.201 2.354 ( -4.399 0.000 0.408) 4.418 2.409 ( -0.274 0.000 0.854) 0.897 2.629 ( -1.061 0.000 -0.661) 1.250 2.698 ( -2.833 0.000 -1.170) 3.065 2.828 ( 0.941 0.000 -0.663) 1.151 2.915 ( 0.050 0.000 -0.127) 0.137 2.932 ( 0.409 0.000 -0.915) 1.003 3.166 ( 0.538 0.000 1.770) 1.850 3.426 ( 0.509 0.000 1.442) 1.529 4.470 ( 0.394 0.000 0.653) 0.763 4.742 ( -1.559 0.000 0.894) 1.797 5.065 ( 1.001 0.000 1.543) 1.839 5.124 ( -2.076 0.000 -1.378) 2.491 5.304 ( -1.952 0.000 -1.233) 2.309 6.497 ( -0.076 0.000 0.217) 0.230 ======================= Grid point 7 (5/88) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.204 ( 0.000 9.538 0.000) 9.538 0.254 ( 0.000 12.333 0.000) 12.333 0.501 ( 0.000 22.061 0.000) 22.061 0.799 ( 0.000 -0.716 0.000) 0.716 0.866 ( 0.000 3.351 0.000) 3.351 0.867 ( 0.000 1.386 0.000) 1.386 1.181 ( 0.000 -0.885 0.000) 0.885 1.237 ( 0.000 -2.665 0.000) 2.665 1.276 ( 0.000 -1.796 0.000) 1.796 1.332 ( 0.000 -0.829 0.000) 0.829 1.425 ( 0.000 -0.148 0.000) 0.148 1.575 ( 0.000 6.264 0.000) 6.264 1.645 ( 0.000 -0.058 0.000) 0.058 1.662 ( 0.000 6.924 0.000) 6.924 1.741 ( 0.000 0.532 0.000) 0.532 1.868 ( 0.000 -1.358 0.000) 1.358 1.907 ( 0.000 -3.572 0.000) 3.572 2.003 ( 0.000 -0.729 0.000) 0.729 2.136 ( 0.000 4.065 0.000) 4.065 2.328 ( 0.000 3.817 0.000) 3.817 2.336 ( 0.000 -2.768 0.000) 2.768 2.422 ( 0.000 -5.072 0.000) 5.072 2.658 ( 0.000 -4.200 0.000) 4.200 2.718 ( 0.000 -1.763 0.000) 1.763 2.758 ( 0.000 -2.300 0.000) 2.300 2.809 ( 0.000 -0.395 0.000) 0.395 2.969 ( 0.000 -0.254 0.000) 0.254 3.035 ( 0.000 3.602 0.000) 3.602 3.064 ( 0.000 -1.464 0.000) 1.464 3.124 ( 0.000 0.087 0.000) 0.087 4.436 ( 0.000 0.354 0.000) 0.354 4.851 ( 0.000 0.671 0.000) 0.671 5.237 ( 0.000 -3.561 0.000) 3.561 5.507 ( 0.000 1.544 0.000) 1.544 5.689 ( 0.000 -4.338 0.000) 4.338 5.724 ( 0.000 -1.545 0.000) 1.545 ======================= Grid point 8 (6/88) ======================= q-point: ( 0.14 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.328 ( 8.546 8.259 1.515) 11.981 0.369 ( 9.593 9.293 2.807) 13.648 0.614 ( 10.510 12.690 4.697) 17.134 0.782 ( -1.190 1.086 -1.304) 2.073 0.882 ( 0.950 1.769 0.794) 2.159 0.935 ( 7.785 3.593 -2.570) 8.951 1.145 ( -2.442 0.095 0.647) 2.529 1.236 ( 0.051 -3.462 -0.161) 3.466 1.274 ( -0.501 -2.261 0.313) 2.337 1.368 ( 2.286 0.672 2.351) 3.347 1.438 ( 1.188 -0.205 -0.060) 1.207 1.556 ( -1.076 5.052 -4.000) 6.533 1.643 ( -1.889 0.282 2.116) 2.851 1.683 ( 1.706 5.052 1.356) 5.502 1.739 ( 0.647 0.101 -1.110) 1.289 1.913 ( 5.064 -3.576 -3.606) 7.172 1.950 ( 2.474 -0.274 -2.864) 3.795 1.965 ( -1.132 -2.193 2.989) 3.876 2.154 ( 0.756 4.680 2.523) 5.370 2.309 ( -1.399 1.344 -1.557) 2.488 2.320 ( -2.013 -1.513 1.212) 2.794 2.405 ( -1.429 -2.310 0.775) 2.824 2.638 ( -4.526 -2.668 -1.116) 5.371 2.696 ( -2.187 -1.926 -1.314) 3.197 2.776 ( 1.071 -3.637 -1.078) 3.942 2.786 ( 0.163 -0.349 -1.595) 1.641 2.923 ( 0.052 1.930 -5.568) 5.893 3.028 ( -3.248 4.187 -1.127) 5.417 3.082 ( 1.247 -1.460 4.182) 4.601 3.210 ( 4.515 -6.033 10.164) 12.653 4.443 ( 0.739 0.435 0.022) 0.858 4.836 ( -2.088 0.745 1.782) 2.844 5.212 ( -2.598 -3.129 -0.490) 4.096 5.267 ( -12.222 12.382 -2.403) 17.563 5.470 ( -3.428 1.395 -1.636) 4.047 6.169 ( 13.402 -20.044 2.767) 24.270 ======================= Grid point 9 (7/88) ======================= q-point: ( 0.29 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( 7.471 4.917 1.611) 9.088 0.549 ( 9.526 8.869 1.947) 13.160 0.743 ( -1.577 1.902 -1.642) 2.966 0.844 ( 9.286 1.478 6.920) 11.675 0.885 ( -0.762 2.831 -1.731) 3.405 1.089 ( 3.243 -0.273 0.805) 3.353 1.146 ( 7.432 1.831 -1.305) 7.765 1.250 ( 1.197 -1.343 0.111) 1.803 1.257 ( -2.019 -0.891 0.987) 2.417 1.381 ( -0.778 1.730 0.594) 1.987 1.459 ( 1.129 1.228 -0.332) 1.701 1.547 ( 2.668 -1.926 -3.596) 4.875 1.632 ( 0.430 2.519 4.444) 5.127 1.719 ( 0.734 1.642 2.416) 3.012 1.754 ( 1.751 -0.882 -2.744) 3.372 1.896 ( -2.823 -0.983 -1.790) 3.485 1.997 ( 4.443 -3.019 -6.233) 8.229 2.050 ( 5.410 0.933 2.516) 6.039 2.162 ( -1.636 2.810 2.738) 4.250 2.266 ( -2.897 3.372 -0.270) 4.454 2.280 ( -2.100 -2.477 -0.076) 3.248 2.387 ( -0.877 -1.832 0.158) 2.037 2.506 ( -8.230 0.665 1.614) 8.414 2.653 ( -1.657 -1.117 -1.724) 2.639 2.754 ( -2.590 -1.885 -1.743) 3.647 2.806 ( 2.109 -1.497 -1.421) 2.951 2.926 ( 1.095 1.159 -3.313) 3.677 2.960 ( -2.825 3.213 -0.740) 4.342 3.125 ( 1.424 -1.036 4.222) 4.575 3.304 ( 2.513 -6.877 5.380) 9.086 4.460 ( 0.936 0.538 0.473) 1.179 4.793 ( -3.185 0.853 2.204) 3.966 5.139 ( -3.350 5.674 1.054) 6.673 5.161 ( -2.527 -0.112 -2.010) 3.231 5.387 ( -4.311 1.293 -2.089) 4.962 6.301 ( 2.970 -16.640 0.582) 16.913 ======================= Grid point 10 (8/88) ======================= q-point: ( 0.43 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( 4.147 3.303 0.780) 5.359 0.696 ( -1.503 2.122 -0.671) 2.685 0.721 ( 6.221 7.080 3.326) 9.995 0.837 ( -3.138 4.390 -3.907) 6.662 1.005 ( 6.438 -0.496 2.026) 6.767 1.099 ( 0.221 -0.265 1.597) 1.633 1.166 ( -6.221 0.679 1.124) 6.358 1.239 ( -0.504 -2.346 -1.035) 2.613 1.306 ( 3.888 -5.139 0.676) 6.480 1.420 ( 3.099 0.753 -0.906) 3.315 1.461 ( -0.781 -1.263 0.445) 1.551 1.621 ( 4.251 2.055 0.621) 4.762 1.682 ( 0.907 2.087 -0.242) 2.288 1.735 ( 3.230 -2.157 2.311) 4.519 1.781 ( 1.770 0.116 -2.290) 2.897 1.849 ( -0.841 -0.367 -1.465) 1.729 2.020 ( -1.891 -1.655 -2.599) 3.615 2.099 ( -3.096 0.795 0.526) 3.239 2.130 ( 0.962 1.025 1.536) 2.082 2.217 ( -1.878 2.736 0.499) 3.356 2.273 ( 2.141 0.117 0.401) 2.182 2.352 ( -3.066 0.323 -1.057) 3.259 2.414 ( -1.918 0.508 1.261) 2.351 2.630 ( -0.278 0.127 -0.397) 0.501 2.696 ( -2.296 -0.094 -0.980) 2.498 2.843 ( 2.115 -2.647 -0.832) 3.489 2.896 ( -2.096 3.042 -0.399) 3.715 2.951 ( 0.561 0.421 -0.643) 0.952 3.157 ( 0.640 -0.792 1.643) 1.933 3.346 ( 0.762 -6.641 1.642) 6.884 4.475 ( 0.444 0.511 0.300) 0.740 4.751 ( -1.625 0.796 1.010) 2.072 5.109 ( -0.833 1.415 1.260) 2.069 5.121 ( -0.917 2.117 -1.554) 2.781 5.320 ( -1.970 1.472 -0.970) 2.644 6.329 ( 0.509 -15.133 0.097) 15.142 ======================= Grid point 14 (9/88) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.373 ( 0.000 6.396 0.000) 6.396 0.503 ( 0.000 11.806 0.000) 11.806 0.760 ( 0.000 3.419 0.000) 3.419 0.785 ( 0.000 -0.579 0.000) 0.579 0.880 ( 0.000 -1.267 0.000) 1.267 1.087 ( 0.000 -7.104 0.000) 7.104 1.088 ( 0.000 16.034 0.000) 16.034 1.175 ( 0.000 1.662 0.000) 1.662 1.326 ( 0.000 0.481 0.000) 0.481 1.347 ( 0.000 4.570 0.000) 4.570 1.428 ( 0.000 0.347 0.000) 0.347 1.595 ( 0.000 -4.324 0.000) 4.324 1.694 ( 0.000 3.975 0.000) 3.975 1.716 ( 0.000 -0.488 0.000) 0.488 1.799 ( 0.000 -6.062 0.000) 6.062 1.800 ( 0.000 3.014 0.000) 3.014 1.942 ( 0.000 6.192 0.000) 6.192 1.986 ( 0.000 -0.557 0.000) 0.557 2.198 ( 0.000 2.566 0.000) 2.566 2.265 ( 0.000 -3.745 0.000) 3.745 2.302 ( 0.000 -4.989 0.000) 4.989 2.420 ( 0.000 3.768 0.000) 3.768 2.553 ( 0.000 -4.811 0.000) 4.811 2.663 ( 0.000 -3.516 0.000) 3.516 2.735 ( 0.000 -0.097 0.000) 0.097 2.797 ( 0.000 -0.763 0.000) 0.763 2.966 ( 0.000 0.052 0.000) 0.052 3.027 ( 0.000 -1.858 0.000) 1.858 3.095 ( 0.000 2.035 0.000) 2.035 3.127 ( 0.000 0.212 0.000) 0.212 4.446 ( 0.000 0.557 0.000) 0.557 4.869 ( 0.000 0.904 0.000) 0.904 5.155 ( 0.000 -3.739 0.000) 3.739 5.550 ( 0.000 2.531 0.000) 2.531 5.586 ( 0.000 -4.759 0.000) 4.759 5.680 ( 0.000 -2.538 0.000) 2.538 ======================= Grid point 15 (10/88) ======================= q-point: ( 0.14 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( 7.524 5.413 2.551) 9.613 0.568 ( 6.498 9.944 3.233) 12.311 0.774 ( 1.402 2.372 1.536) 3.155 0.819 ( 2.704 2.092 0.061) 3.420 0.911 ( 2.260 0.484 3.475) 4.174 1.086 ( 0.849 -2.334 -0.192) 2.491 1.106 ( -0.597 3.940 2.928) 4.945 1.188 ( 2.715 5.212 -0.991) 5.960 1.253 ( -3.109 -0.765 -3.420) 4.685 1.413 ( 3.060 3.105 2.616) 5.084 1.439 ( 1.759 1.091 -0.772) 2.209 1.592 ( -2.512 -3.735 1.382) 4.708 1.695 ( -0.394 5.311 -1.349) 5.494 1.713 ( 1.046 -0.426 -3.674) 3.844 1.784 ( -1.124 2.111 -1.443) 2.793 1.835 ( 4.329 -3.601 -1.884) 5.938 1.926 ( -1.790 -2.037 -2.432) 3.643 1.991 ( 2.849 4.033 2.325) 5.458 2.216 ( -0.783 -0.227 3.817) 3.903 2.248 ( -1.156 -3.303 -1.651) 3.869 2.317 ( 1.735 -1.188 0.667) 2.206 2.404 ( -2.112 3.545 1.331) 4.336 2.553 ( -1.273 -4.760 1.178) 5.066 2.643 ( -1.608 -3.280 -0.324) 3.667 2.735 ( 0.273 -0.413 -1.430) 1.513 2.777 ( -1.278 -0.667 -1.090) 1.807 2.956 ( -0.021 1.049 -4.375) 4.499 3.050 ( 1.773 -1.426 3.405) 4.096 3.089 ( -2.091 1.981 -0.122) 2.883 3.139 ( 1.066 -1.706 5.259) 5.630 4.454 ( 1.039 0.619 -0.706) 1.400 4.854 ( -2.129 0.884 2.231) 3.208 5.141 ( -1.171 -3.030 -0.750) 3.334 5.416 ( -8.826 2.975 -0.608) 9.333 5.511 ( -4.492 2.895 -2.062) 5.728 5.837 ( 8.301 -12.411 0.222) 14.932 ======================= Grid point 16 (11/88) ======================= q-point: ( 0.29 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( 5.516 5.265 1.150) 7.711 0.708 ( 5.733 5.100 1.668) 7.852 0.807 ( 1.450 3.719 1.220) 4.174 0.885 ( 5.170 2.856 0.344) 5.917 0.954 ( 0.269 3.931 1.459) 4.202 1.087 ( -1.656 -0.419 3.351) 3.761 1.123 ( 2.308 -2.307 3.092) 4.495 1.211 ( 0.007 -3.799 0.102) 3.800 1.251 ( 2.208 1.021 -0.630) 2.513 1.436 ( -1.360 -3.632 0.807) 3.961 1.465 ( -6.439 3.354 -0.474) 7.276 1.550 ( 7.842 4.647 -3.276) 9.686 1.694 ( -0.139 3.037 3.423) 4.578 1.738 ( 1.733 -0.098 -2.008) 2.654 1.751 ( -0.094 1.297 -4.100) 4.302 1.857 ( -1.673 -3.364 -3.863) 5.389 1.956 ( 5.963 -1.948 -1.990) 6.581 2.071 ( 3.126 2.143 2.441) 4.508 2.191 ( -2.413 -0.782 1.267) 2.835 2.224 ( -0.527 -2.838 0.565) 2.942 2.329 ( -2.313 2.619 0.919) 3.614 2.373 ( -0.768 1.251 0.722) 1.636 2.498 ( -4.144 -1.194 1.811) 4.678 2.628 ( -0.059 -1.656 -0.503) 1.731 2.725 ( -1.117 -0.746 -1.073) 1.719 2.761 ( 0.069 -2.212 -1.062) 2.455 2.944 ( 0.634 0.544 -3.826) 3.916 3.033 ( -3.368 3.255 -0.386) 4.700 3.102 ( 2.042 -1.034 3.447) 4.138 3.182 ( 1.238 -4.432 4.601) 6.507 4.473 ( 1.216 0.675 -0.789) 1.599 4.811 ( -3.470 0.646 2.746) 4.472 5.120 ( -0.396 -0.861 -0.817) 1.252 5.287 ( -5.499 5.967 -0.833) 8.157 5.413 ( -4.704 0.854 -1.329) 4.963 5.937 ( 3.117 -16.521 -0.820) 16.833 ======================= Grid point 17 (12/88) ======================= q-point: ( 0.43 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 2.603 4.057 0.137) 4.823 0.749 ( -0.456 2.684 0.286) 2.738 0.868 ( 3.779 5.875 1.771) 7.206 0.925 ( -1.759 3.902 -2.141) 4.785 1.008 ( 6.531 0.902 -0.071) 6.593 1.092 ( 0.565 -1.173 3.954) 4.162 1.145 ( -1.498 -4.112 -1.185) 4.534 1.208 ( -2.785 3.210 2.174) 4.774 1.255 ( -0.494 -0.698 -0.105) 0.861 1.346 ( -2.237 -7.055 -0.079) 7.402 1.434 ( -0.062 -1.775 0.767) 1.934 1.653 ( 0.931 1.766 -2.386) 3.111 1.706 ( 0.900 1.072 5.673) 5.844 1.745 ( 0.130 0.547 -6.925) 6.948 1.787 ( 2.723 -0.108 0.158) 2.730 1.839 ( 4.152 0.585 -2.473) 4.868 2.018 ( -2.835 1.521 -0.074) 3.218 2.080 ( 2.016 -2.435 -0.322) 3.177 2.145 ( -3.197 0.069 0.957) 3.338 2.254 ( -1.142 1.025 5.045) 5.273 2.300 ( 3.476 2.241 -2.045) 4.614 2.358 ( -1.028 -0.263 -1.746) 2.043 2.440 ( -3.150 1.904 1.394) 3.935 2.630 ( 0.369 -0.379 0.112) 0.540 2.695 ( -1.269 0.000 -0.580) 1.395 2.765 ( 0.432 -3.479 -0.556) 3.549 2.947 ( 0.514 -0.514 -1.261) 1.456 2.982 ( -1.654 3.700 -0.153) 4.055 3.139 ( 0.833 -0.801 1.356) 1.782 3.211 ( 0.545 -5.446 1.629) 5.710 4.488 ( 0.500 0.618 -0.320) 0.857 4.765 ( -1.802 0.320 1.169) 2.172 5.130 ( 1.652 2.224 0.028) 2.770 5.196 ( -3.858 3.866 -1.011) 5.555 5.353 ( -1.530 1.322 -0.115) 2.025 5.964 ( 0.543 -18.044 -0.503) 18.059 ======================= Grid point 21 (13/88) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.442 ( 0.000 0.000 0.000) 0.000 0.688 ( 0.000 -0.000 0.000) 0.000 0.784 ( 0.000 0.000 0.000) 0.000 0.788 ( 0.000 -0.000 0.000) 0.000 0.792 ( 0.000 0.000 0.000) 0.000 1.016 ( 0.000 0.000 0.000) 0.000 1.157 ( 0.000 0.000 0.000) 0.000 1.304 ( 0.000 0.000 0.000) 0.000 1.387 ( 0.000 0.000 0.000) 0.000 1.417 ( 0.000 0.000 0.000) 0.000 1.495 ( 0.000 -0.000 0.000) 0.000 1.523 ( 0.000 -0.000 0.000) 0.000 1.584 ( 0.000 0.000 0.000) 0.000 1.711 ( 0.000 0.000 0.000) 0.000 1.768 ( 0.000 0.000 0.000) 0.000 1.828 ( 0.000 0.000 0.000) 0.000 1.983 ( 0.000 0.000 0.000) 0.000 2.028 ( 0.000 0.000 0.000) 0.000 2.220 ( 0.000 0.000 0.000) 0.000 2.242 ( 0.000 0.000 0.000) 0.000 2.250 ( 0.000 0.000 0.000) 0.000 2.412 ( 0.000 0.000 0.000) 0.000 2.552 ( 0.000 -0.000 0.000) 0.000 2.596 ( 0.000 0.000 0.000) 0.000 2.739 ( 0.000 0.000 0.000) 0.000 2.786 ( 0.000 0.000 0.000) 0.000 2.969 ( 0.000 0.000 0.000) 0.000 3.003 ( 0.000 0.000 0.000) 0.000 3.115 ( 0.000 0.000 0.000) 0.000 3.130 ( 0.000 0.000 0.000) 0.000 4.453 ( 0.000 0.000 0.000) 0.000 4.880 ( 0.000 0.000 0.000) 0.000 5.113 ( 0.000 0.000 0.000) 0.000 5.531 ( 0.000 0.000 0.000) 0.000 5.592 ( 0.000 0.000 0.000) 0.000 5.638 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 23 (14/88) ======================= q-point: ( 0.14 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( 6.914 0.000 3.990) 7.983 0.728 ( 3.804 -0.000 1.571) 4.116 0.769 ( 0.485 0.000 -3.279) 3.315 0.853 ( 5.514 0.000 2.000) 5.865 0.877 ( 5.793 0.000 9.240) 10.906 1.014 ( -0.491 0.000 1.371) 1.456 1.152 ( -0.173 0.000 -0.796) 0.814 1.240 ( -5.308 0.000 -4.735) 7.113 1.361 ( -4.215 -0.000 2.722) 5.018 1.370 ( -2.102 0.000 1.345) 2.495 1.528 ( 2.325 -0.000 0.171) 2.332 1.556 ( 3.865 -0.000 -0.644) 3.918 1.644 ( 4.033 0.000 0.082) 4.034 1.747 ( 4.862 0.000 -6.077) 7.782 1.805 ( -1.390 -0.000 -5.850) 6.013 1.808 ( 3.331 0.000 1.911) 3.840 1.892 ( -7.561 0.000 0.019) 7.561 2.061 ( 3.430 -0.000 1.623) 3.795 2.185 ( -2.632 0.000 0.846) 2.765 2.203 ( -1.247 0.000 -2.047) 2.397 2.335 ( 3.150 0.000 3.088) 4.411 2.432 ( 1.515 0.000 0.630) 1.641 2.514 ( -4.556 0.000 3.896) 5.995 2.588 ( -0.389 0.000 -0.582) 0.700 2.737 ( -0.028 0.000 -1.315) 1.316 2.766 ( -1.431 0.000 -1.500) 2.073 2.967 ( 0.175 0.000 -3.513) 3.517 3.033 ( 2.177 0.000 3.305) 3.958 3.116 ( -1.572 -0.304 0.304) 1.629 3.116 ( -0.358 0.304 3.137) 3.172 4.462 ( 1.181 0.000 -1.135) 1.638 4.864 ( -2.297 0.000 2.438) 3.350 5.108 ( -0.075 0.000 -0.646) 0.650 5.435 ( -5.573 0.000 1.038) 5.668 5.570 ( -6.395 0.000 -2.782) 6.974 5.683 ( 5.081 0.000 -1.330) 5.252 ======================= Grid point 25 (15/88) ======================= q-point: ( 0.29 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 5.188 0.000 2.381) 5.708 0.771 ( 0.555 0.000 -1.141) 1.269 0.827 ( 6.082 0.000 1.647) 6.301 0.953 ( 4.042 0.000 0.624) 4.090 1.012 ( -0.438 -0.000 3.548) 3.575 1.031 ( 3.731 0.000 6.940) 7.879 1.138 ( -0.748 -0.000 -2.481) 2.592 1.148 ( 0.185 0.000 -1.842) 1.851 1.305 ( -2.939 0.000 2.410) 3.801 1.324 ( -3.705 0.000 2.219) 4.319 1.501 ( -5.783 0.000 -0.427) 5.798 1.659 ( 6.296 -0.000 -3.990) 7.454 1.712 ( 3.113 0.000 1.357) 3.395 1.754 ( -0.448 0.000 -3.595) 3.623 1.771 ( -0.116 0.000 -6.955) 6.956 1.798 ( -1.709 -0.000 1.433) 2.231 1.908 ( 6.932 0.000 -0.327) 6.940 2.134 ( -3.818 -0.000 1.408) 4.069 2.158 ( 3.615 0.000 -1.473) 3.903 2.178 ( 2.101 0.000 0.637) 2.195 2.361 ( -0.663 0.000 0.593) 0.889 2.398 ( -6.474 0.000 4.139) 7.684 2.485 ( 0.325 0.000 1.332) 1.371 2.599 ( 1.575 0.000 0.120) 1.579 2.722 ( -1.188 0.000 -1.178) 1.673 2.735 ( -1.207 0.000 -0.748) 1.420 2.949 ( -0.146 0.000 -3.999) 4.002 3.072 ( -3.026 0.000 1.143) 3.234 3.091 ( 2.309 0.000 2.154) 3.158 3.132 ( 0.476 -0.000 3.659) 3.690 4.482 ( 1.331 0.000 -1.428) 1.952 4.816 ( -3.822 0.000 2.893) 4.793 5.117 ( 1.485 0.000 -0.483) 1.562 5.371 ( -2.122 0.000 2.184) 3.045 5.415 ( -8.373 0.000 -3.576) 9.104 5.735 ( 1.422 0.000 -2.331) 2.731 ======================= Grid point 27 (16/88) ======================= q-point: ( 0.43 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 1.688 0.000 0.261) 1.708 0.781 ( 0.648 0.000 0.509) 0.825 0.938 ( 4.961 0.000 -1.027) 5.066 0.984 ( -0.527 -0.000 1.563) 1.649 1.008 ( -1.882 0.000 -1.042) 2.151 1.045 ( 1.930 -0.000 2.415) 3.091 1.142 ( 0.020 0.000 -1.684) 1.684 1.207 ( 1.822 0.000 0.376) 1.861 1.256 ( -3.927 0.000 1.821) 4.329 1.297 ( 1.195 -0.000 4.131) 4.301 1.383 ( -4.260 0.000 -1.246) 4.439 1.680 ( -0.553 0.000 -2.022) 2.097 1.718 ( -2.079 0.000 -2.460) 3.221 1.751 ( -0.031 0.000 1.094) 1.094 1.762 ( 1.533 -0.000 -0.479) 1.606 1.877 ( 7.103 -0.000 -2.227) 7.444 2.025 ( 5.561 0.000 -2.717) 6.189 2.052 ( -5.305 -0.000 1.652) 5.556 2.142 ( -1.193 0.000 -0.639) 1.353 2.267 ( -2.054 0.000 7.801) 8.067 2.334 ( 3.896 0.000 -4.630) 6.052 2.346 ( -0.549 0.000 -0.224) 0.593 2.465 ( -3.204 0.000 1.376) 3.486 2.620 ( 0.331 0.000 0.421) 0.536 2.696 ( -0.764 0.000 -0.573) 0.955 2.728 ( 0.393 0.000 -0.220) 0.451 2.939 ( 0.118 0.000 -1.410) 1.415 3.023 ( -1.802 0.000 -0.061) 1.803 3.130 ( 0.956 0.000 1.238) 1.564 3.152 ( 0.387 0.000 1.373) 1.426 4.495 ( 0.532 0.000 -0.637) 0.830 4.766 ( -1.959 0.000 1.206) 2.301 5.163 ( 3.518 0.000 0.606) 3.570 5.266 ( -6.304 0.000 -2.317) 6.716 5.362 ( -0.116 0.000 1.343) 1.348 5.733 ( -0.211 0.000 -1.343) 1.360 ======================= Grid point 49 (17/88) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.266 ( -1.190 0.000 12.615) 12.671 0.298 ( -3.293 0.000 13.751) 14.140 0.560 ( -0.959 0.000 24.735) 24.753 0.837 ( -1.968 0.000 0.122) 1.972 0.875 ( -0.168 0.000 1.572) 1.581 0.876 ( -4.203 0.000 2.918) 5.117 1.102 ( 0.797 0.000 -4.315) 4.388 1.251 ( 1.478 0.000 2.920) 3.273 1.289 ( 1.563 0.000 -5.182) 5.413 1.385 ( 0.142 0.000 -4.365) 4.368 1.427 ( 2.649 0.000 3.505) 4.393 1.490 ( -3.450 0.000 2.357) 4.178 1.604 ( 3.277 0.000 4.027) 5.192 1.705 ( -1.183 0.000 3.397) 3.597 1.724 ( 0.435 0.000 -1.521) 1.582 1.823 ( -3.557 0.000 -4.426) 5.678 1.886 ( 2.013 0.000 0.370) 2.047 2.043 ( 0.143 0.000 3.148) 3.151 2.166 ( 0.033 0.000 4.334) 4.334 2.278 ( -1.473 0.000 -0.348) 1.513 2.332 ( 0.372 0.000 -3.035) 3.058 2.402 ( 0.514 0.000 -0.502) 0.718 2.625 ( -4.171 0.000 -9.437) 10.318 2.724 ( 1.036 0.000 -1.749) 2.033 2.755 ( 1.149 0.000 -0.201) 1.166 2.800 ( -3.912 0.000 0.265) 3.921 2.905 ( 0.451 0.000 -0.966) 1.066 2.954 ( -1.169 0.000 -2.232) 2.520 3.148 ( 2.797 0.000 4.571) 5.359 3.286 ( 7.586 0.000 0.477) 7.601 4.830 ( 1.546 0.000 -0.641) 1.674 5.064 ( 0.574 0.000 4.276) 4.314 5.123 ( -27.313 0.000 -2.534) 27.431 5.293 ( -0.933 0.000 1.576) 1.832 5.454 ( -1.787 0.000 -3.293) 3.746 5.758 ( 31.564 0.000 -5.555) 32.049 ======================= Grid point 50 (18/88) ======================= q-point: ( 0.14 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.368 ( 6.840 0.000 10.309) 12.372 0.401 ( 8.408 0.000 10.396) 13.371 0.706 ( 4.248 0.000 10.218) 11.066 0.800 ( 3.170 0.000 9.811) 10.311 0.861 ( -1.807 0.000 -0.615) 1.909 0.892 ( 2.341 0.000 0.903) 2.509 1.093 ( 0.266 0.000 -5.018) 5.025 1.308 ( 1.750 0.000 5.719) 5.981 1.332 ( 4.661 0.000 -5.911) 7.528 1.377 ( 0.511 0.000 -1.026) 1.147 1.420 ( -5.294 0.000 4.061) 6.672 1.475 ( 1.494 0.000 1.928) 2.440 1.668 ( 1.780 0.000 -1.381) 2.253 1.684 ( -1.789 0.000 2.763) 3.292 1.736 ( 2.939 0.000 1.574) 3.334 1.787 ( 1.483 0.000 -5.715) 5.905 1.980 ( 6.470 0.000 1.709) 6.692 2.092 ( 2.580 0.000 2.658) 3.704 2.147 ( -5.486 0.000 6.376) 8.411 2.239 ( -1.835 0.000 -1.761) 2.543 2.344 ( 0.633 0.000 -2.047) 2.142 2.404 ( 0.613 0.000 -1.333) 1.467 2.543 ( 0.196 0.000 -11.626) 11.628 2.662 ( -6.272 0.000 1.171) 6.380 2.778 ( 1.128 0.000 0.852) 1.414 2.800 ( 0.667 0.000 -2.152) 2.253 2.893 ( -3.066 0.000 -1.155) 3.277 2.909 ( 0.281 0.000 -0.573) 0.638 3.201 ( 1.029 0.000 4.440) 4.558 3.359 ( 2.205 0.000 -3.645) 4.260 4.713 ( -14.463 0.000 11.789) 18.659 4.844 ( -0.224 0.000 1.262) 1.282 5.089 ( 0.219 0.000 4.741) 4.746 5.249 ( -4.144 0.000 0.364) 4.160 5.381 ( -3.731 0.000 -4.511) 5.854 6.195 ( 16.257 0.000 -18.627) 24.724 ======================= Grid point 51 (19/88) ======================= q-point: ( 0.29 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( 9.639 0.000 8.043) 12.553 0.579 ( 5.744 0.000 9.700) 11.273 0.712 ( -1.580 0.000 1.643) 2.280 0.807 ( -3.352 0.000 -1.615) 3.721 0.949 ( 3.788 0.000 -0.284) 3.799 1.071 ( -0.528 0.000 -5.582) 5.607 1.077 ( 16.528 0.000 7.794) 18.274 1.298 ( -6.109 0.000 -1.389) 6.265 1.306 ( -2.325 0.000 1.149) 2.594 1.423 ( 4.179 0.000 -0.132) 4.182 1.426 ( 2.538 0.000 4.247) 4.948 1.506 ( 1.970 0.000 0.572) 2.052 1.673 ( 1.499 0.000 -5.375) 5.580 1.684 ( 0.238 0.000 4.430) 4.436 1.804 ( 2.256 0.000 -4.754) 5.262 1.849 ( 6.978 0.000 3.196) 7.675 2.019 ( -9.345 0.000 3.615) 10.020 2.099 ( 4.676 0.000 3.014) 5.563 2.132 ( 0.728 0.000 1.210) 1.412 2.206 ( -1.401 0.000 -0.737) 1.583 2.325 ( -2.044 0.000 0.636) 2.141 2.417 ( 0.711 0.000 -0.680) 0.984 2.517 ( -9.867 0.000 0.978) 9.915 2.541 ( 3.456 0.000 -9.289) 9.911 2.740 ( -4.147 0.000 -1.918) 4.569 2.800 ( 0.955 0.000 0.923) 1.328 2.897 ( 2.171 0.000 0.064) 2.172 2.911 ( 0.173 0.000 -0.211) 0.273 3.215 ( -1.047 0.000 2.793) 2.983 3.365 ( 0.505 0.000 -5.630) 5.652 4.592 ( -5.148 0.000 7.998) 9.512 4.824 ( -2.921 0.000 2.554) 3.880 5.107 ( -0.219 0.000 4.180) 4.185 5.166 ( -4.127 0.000 -0.397) 4.146 5.303 ( -2.614 0.000 -3.568) 4.423 6.311 ( 5.895 0.000 -15.791) 16.855 ======================= Grid point 52 (20/88) ======================= q-point: ( 0.43 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( -1.205 0.000 6.544) 6.654 0.699 ( 1.245 0.000 4.488) 4.658 0.707 ( -2.096 0.000 0.611) 2.183 0.769 ( 4.183 0.000 4.206) 5.932 1.028 ( 4.728 0.000 -0.700) 4.780 1.042 ( 0.136 0.000 -4.641) 4.643 1.123 ( -8.025 0.000 -4.512) 9.207 1.267 ( -1.568 0.000 -0.649) 1.697 1.360 ( 7.167 0.000 1.130) 7.255 1.453 ( -0.752 0.000 1.042) 1.285 1.470 ( 0.076 0.000 1.279) 1.281 1.623 ( 10.865 0.000 0.924) 10.904 1.677 ( -0.381 0.000 -4.863) 4.878 1.699 ( -1.994 0.000 5.393) 5.750 1.821 ( 0.652 0.000 -3.033) 3.102 1.894 ( -3.715 0.000 3.477) 5.088 1.991 ( 7.087 0.000 1.386) 7.221 2.089 ( -5.005 0.000 1.475) 5.218 2.156 ( -0.904 0.000 2.196) 2.375 2.189 ( -0.068 0.000 0.491) 0.495 2.305 ( -0.646 0.000 2.586) 2.665 2.357 ( -5.464 0.000 0.038) 5.464 2.414 ( -0.722 0.000 -0.844) 1.111 2.577 ( 3.067 0.000 -4.482) 5.431 2.689 ( -0.478 0.000 0.322) 0.576 2.822 ( 1.106 0.000 0.250) 1.134 2.914 ( 0.231 0.000 -0.060) 0.239 2.939 ( 2.001 0.000 1.435) 2.462 3.184 ( -2.944 0.000 0.026) 2.944 3.337 ( -0.645 0.000 -8.455) 8.480 4.550 ( -2.578 0.000 5.433) 6.014 4.766 ( -3.663 0.000 1.414) 3.927 5.090 ( -2.364 0.000 0.854) 2.514 5.139 ( 0.409 0.000 2.925) 2.953 5.276 ( 0.870 0.000 -1.284) 1.551 6.329 ( 2.989 0.000 -15.144) 15.437 ======================= Grid point 53 (21/88) ======================= q-point: (-0.43 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( -7.750 0.000 0.440) 7.763 0.628 ( -5.199 0.000 7.080) 8.784 0.754 ( 1.769 0.000 4.078) 4.445 0.848 ( 1.913 0.000 0.463) 1.969 0.914 ( -10.480 0.000 -6.553) 12.360 1.056 ( 1.744 0.000 0.393) 1.788 1.143 ( 6.098 0.000 -0.183) 6.101 1.256 ( 0.845 0.000 -1.406) 1.640 1.411 ( -1.948 0.000 0.401) 1.989 1.427 ( -1.515 0.000 -0.082) 1.517 1.473 ( 1.225 0.000 -0.373) 1.280 1.578 ( -12.421 0.000 5.450) 13.564 1.601 ( -4.125 0.000 -7.262) 8.351 1.759 ( 0.097 0.000 5.725) 5.725 1.810 ( -0.728 0.000 -2.032) 2.158 1.904 ( 1.339 0.000 4.367) 4.567 2.055 ( -0.805 0.000 -1.040) 1.315 2.097 ( 4.044 0.000 -0.821) 4.126 2.117 ( 0.076 0.000 -0.330) 0.339 2.220 ( 2.435 0.000 4.166) 4.825 2.308 ( 1.205 0.000 3.116) 3.341 2.341 ( 1.777 0.000 -0.674) 1.901 2.388 ( -1.437 0.000 -1.305) 1.941 2.617 ( 2.785 0.000 -1.741) 3.284 2.735 ( 4.612 0.000 2.188) 5.105 2.836 ( 0.272 0.000 -0.097) 0.289 2.921 ( 0.385 0.000 0.323) 0.502 2.977 ( 1.046 0.000 3.185) 3.352 3.114 ( -3.786 0.000 -2.839) 4.732 3.278 ( -1.757 0.000 -10.867) 11.008 4.541 ( -0.587 0.000 6.323) 6.350 4.726 ( -0.436 0.000 -0.626) 0.763 5.059 ( -1.492 0.000 1.493) 2.111 5.169 ( 1.599 0.000 2.796) 3.221 5.321 ( 3.920 0.000 0.336) 3.934 6.311 ( 1.522 0.000 -16.718) 16.787 ======================= Grid point 54 (22/88) ======================= q-point: (-0.29 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.448 ( -9.282 0.000 3.577) 9.948 0.519 ( -10.081 0.000 6.454) 11.970 0.717 ( -8.507 0.000 -0.267) 8.512 0.794 ( 1.361 0.000 2.701) 3.024 0.865 ( 0.350 0.000 -0.100) 0.364 1.080 ( 0.865 0.000 -0.492) 0.995 1.213 ( -6.198 0.000 2.207) 6.579 1.264 ( -0.312 0.000 -1.016) 1.063 1.294 ( -4.212 0.000 7.612) 8.700 1.402 ( -5.028 0.000 -0.360) 5.041 1.425 ( 0.587 0.000 2.320) 2.393 1.512 ( -1.215 0.000 -9.186) 9.266 1.523 ( 2.509 0.000 -2.404) 3.475 1.734 ( -4.187 0.000 6.909) 8.079 1.774 ( -2.304 0.000 -1.252) 2.622 1.938 ( -0.008 0.000 3.421) 3.421 1.978 ( -3.920 0.000 -2.264) 4.527 2.127 ( -1.793 0.000 -0.778) 1.955 2.138 ( 1.182 0.000 -1.268) 1.733 2.276 ( 0.657 0.000 6.547) 6.580 2.352 ( 1.624 0.000 2.858) 3.287 2.368 ( 0.522 0.000 -2.615) 2.666 2.450 ( 10.478 0.000 -3.127) 10.935 2.666 ( 2.892 0.000 -1.399) 3.212 2.830 ( -1.077 0.000 -0.470) 1.175 2.843 ( 5.519 0.000 1.868) 5.827 2.920 ( -0.926 0.000 -0.188) 0.945 2.996 ( -0.342 0.000 2.713) 2.734 3.051 ( -0.882 0.000 -2.605) 2.750 3.190 ( -3.471 0.000 -9.475) 10.091 4.599 ( 4.137 0.000 12.060) 12.750 4.745 ( 2.661 0.000 -1.745) 3.183 5.044 ( -0.956 0.000 2.139) 2.343 5.218 ( 2.619 0.000 2.527) 3.639 5.401 ( 4.156 0.000 -0.076) 4.157 6.243 ( -1.961 0.000 -21.510) 21.599 ======================= Grid point 55 (23/88) ======================= q-point: (-0.14 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.313 ( -7.623 0.000 8.910) 11.726 0.359 ( -8.514 0.000 9.338) 12.636 0.594 ( -8.828 0.000 14.987) 17.394 0.826 ( 1.282 0.000 1.386) 1.888 0.869 ( -0.099 0.000 1.688) 1.691 1.010 ( -11.309 0.000 6.254) 12.924 1.093 ( 1.377 0.000 -2.735) 3.062 1.244 ( -0.863 0.000 -0.502) 0.999 1.321 ( -2.607 0.000 -4.405) 5.118 1.357 ( 3.226 0.000 4.143) 5.251 1.411 ( -0.994 0.000 -4.727) 4.830 1.530 ( 3.550 0.000 1.189) 3.744 1.533 ( -1.313 0.000 -0.207) 1.329 1.704 ( -0.916 0.000 4.404) 4.498 1.733 ( -1.211 0.000 -1.407) 1.857 1.910 ( -3.149 0.000 -0.485) 3.186 1.910 ( -3.830 0.000 -0.042) 3.830 2.078 ( -2.785 0.000 -0.924) 2.934 2.147 ( 0.437 0.000 1.148) 1.228 2.291 ( -0.636 0.000 2.933) 3.001 2.364 ( -1.091 0.000 -1.379) 1.759 2.384 ( 1.528 0.000 -1.019) 1.836 2.634 ( 9.790 0.000 -4.752) 10.883 2.698 ( 0.700 0.000 -2.512) 2.608 2.774 ( -3.521 0.000 -3.531) 4.986 2.902 ( 0.029 0.000 -1.280) 1.281 2.917 ( -0.668 0.000 -3.073) 3.144 2.955 ( -2.363 0.000 -3.514) 4.235 3.077 ( 2.975 0.000 2.442) 3.849 3.144 ( 2.237 0.000 6.460) 6.836 4.793 ( 2.931 0.000 -1.707) 3.392 4.857 ( 20.598 0.000 20.800) 29.274 5.044 ( -0.060 0.000 3.107) 3.107 5.273 ( 2.029 0.000 2.244) 3.026 5.452 ( 1.621 0.000 -2.387) 2.885 5.999 ( -17.633 0.000 -28.673) 33.661 ======================= Grid point 56 (24/88) ======================= q-point: ( 0.00 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.361 ( 0.559 5.332 11.180) 12.399 0.410 ( 0.096 9.268 9.267) 13.106 0.693 ( 0.718 10.051 14.388) 17.566 0.847 ( 0.537 -0.992 2.888) 3.100 0.875 ( -4.759 3.892 2.901) 6.798 0.902 ( -0.663 3.290 2.957) 4.473 1.126 ( 0.023 1.241 -4.213) 4.392 1.250 ( -0.447 -0.756 0.976) 1.313 1.301 ( 1.778 -2.044 -0.057) 2.710 1.336 ( 1.868 -0.663 1.871) 2.726 1.413 ( 1.477 0.552 -1.780) 2.378 1.519 ( -2.321 3.020 -1.516) 4.100 1.677 ( 2.798 1.169 0.710) 3.115 1.704 ( -0.783 2.688 2.908) 4.037 1.754 ( -1.759 1.674 1.421) 2.814 1.793 ( -4.258 -1.250 -4.470) 6.298 1.888 ( 1.941 -0.002 0.363) 1.975 2.036 ( -0.320 0.042 3.785) 3.799 2.196 ( 2.466 1.418 1.458) 3.197 2.290 ( -0.269 -1.179 -2.583) 2.852 2.331 ( -0.733 2.108 -0.453) 2.277 2.423 ( 1.412 -0.888 -0.029) 1.669 2.626 ( -3.395 -0.939 -8.343) 9.057 2.675 ( -0.643 -4.665 -0.211) 4.713 2.750 ( 1.018 -0.069 -3.104) 3.267 2.761 ( -0.778 -2.375 0.312) 2.518 2.877 ( -0.932 0.333 -1.808) 2.061 3.016 ( 0.022 2.318 -3.158) 3.918 3.137 ( 2.162 -0.869 4.447) 5.021 3.236 ( 5.142 -2.737 4.664) 7.462 4.635 ( -3.440 -10.730 10.963) 15.721 4.860 ( 1.872 -0.107 1.229) 2.242 5.241 ( -1.344 -4.065 0.240) 4.288 5.446 ( -6.607 4.699 -6.617) 10.465 5.513 ( -11.647 5.500 -6.232) 14.309 5.702 ( 22.899 -4.429 -4.515) 23.757 ======================= Grid point 57 (25/88) ======================= q-point: ( 0.14 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( 6.686 7.114 9.304) 13.486 0.481 ( 3.850 7.416 7.561) 11.269 0.764 ( -0.793 3.162 2.290) 3.984 0.864 ( 3.155 2.960 10.144) 11.028 0.888 ( -0.339 2.326 0.455) 2.395 0.927 ( 6.212 8.189 4.541) 11.237 1.104 ( -0.291 0.852 -5.025) 5.105 1.273 ( 1.637 -2.438 4.257) 5.172 1.326 ( 0.048 -4.327 2.462) 4.979 1.388 ( 3.508 3.646 -2.084) 5.471 1.439 ( -0.773 1.041 -0.783) 1.515 1.466 ( -1.379 0.689 0.374) 1.586 1.672 ( -1.740 -0.982 -3.080) 3.672 1.699 ( -0.415 1.038 2.803) 3.018 1.760 ( 1.738 -1.250 -0.073) 2.142 1.769 ( 2.956 2.555 -2.166) 4.468 1.964 ( 4.242 -1.616 1.311) 4.725 2.037 ( -1.232 -1.694 4.134) 4.635 2.230 ( 0.588 3.933 2.623) 4.764 2.261 ( -1.789 0.340 -1.803) 2.562 2.324 ( -0.363 0.019 -1.154) 1.210 2.416 ( -1.547 -0.064 -0.268) 1.572 2.560 ( 0.635 0.315 -9.747) 9.773 2.635 ( -4.116 -1.841 0.052) 4.509 2.746 ( 0.316 -2.814 -1.694) 3.299 2.778 ( 1.201 -0.841 0.782) 1.662 2.864 ( -0.124 -0.577 -0.739) 0.946 2.977 ( -2.228 3.343 -3.191) 5.131 3.185 ( 1.013 -1.375 4.606) 4.912 3.309 ( 1.829 -3.736 0.245) 4.167 4.590 ( -4.699 -6.139 9.361) 12.141 4.871 ( -1.184 1.010 1.498) 2.160 5.188 ( -3.496 -1.894 -1.315) 4.188 5.252 ( -6.521 7.159 0.725) 9.711 5.415 ( -3.842 2.606 -3.084) 5.573 6.027 ( 14.209 -13.406 -12.392) 23.134 ======================= Grid point 58 (26/88) ======================= q-point: ( 0.29 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 4.268 2.784 6.713) 8.428 0.654 ( 9.458 6.350 7.212) 13.483 0.739 ( -1.855 2.374 1.259) 3.265 0.841 ( -2.610 3.238 -1.466) 4.410 0.958 ( 3.389 0.214 2.806) 4.406 1.055 ( 0.169 0.087 -4.804) 4.808 1.174 ( 11.303 7.024 5.516) 14.406 1.288 ( -3.545 -1.266 1.997) 4.261 1.305 ( -3.417 0.281 -0.448) 3.458 1.384 ( 0.711 -2.675 1.553) 3.174 1.453 ( 3.273 2.313 -0.223) 4.014 1.496 ( 2.905 -1.231 0.577) 3.207 1.640 ( -0.369 -2.459 -5.694) 6.213 1.733 ( 2.258 2.735 4.029) 5.368 1.790 ( 1.820 -1.563 -0.243) 2.411 1.837 ( 3.827 -0.266 0.156) 3.840 1.940 ( -4.453 -3.619 1.033) 5.830 2.102 ( 4.865 0.187 2.316) 5.392 2.219 ( -2.162 3.450 1.315) 4.279 2.236 ( -1.373 2.506 -0.173) 2.863 2.303 ( -1.096 -0.819 0.020) 1.368 2.393 ( -1.421 -1.989 0.304) 2.463 2.524 ( -7.215 1.093 -0.005) 7.298 2.566 ( 2.775 1.499 -6.143) 6.905 2.720 ( -2.275 -1.214 -1.202) 2.845 2.803 ( 1.235 -0.961 0.674) 1.704 2.882 ( 1.763 -0.543 -0.882) 2.044 2.937 ( -0.692 1.986 -1.272) 2.457 3.201 ( -0.921 -1.253 2.757) 3.165 3.316 ( -0.156 -4.047 -3.242) 5.188 4.554 ( -2.638 -2.693 6.401) 7.429 4.833 ( -3.536 0.582 1.526) 3.895 5.131 ( -2.341 -1.249 -0.449) 2.691 5.178 ( -2.941 4.139 2.367) 5.603 5.337 ( -3.107 2.762 -2.318) 4.760 6.153 ( 6.152 -13.990 -13.079) 20.116 ======================= Grid point 59 (27/88) ======================= q-point: ( 0.43 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( 1.194 0.952 4.939) 5.169 0.712 ( -0.907 1.743 1.911) 2.741 0.777 ( -2.541 5.547 0.912) 6.169 0.838 ( 5.074 5.078 4.517) 8.482 1.014 ( 1.902 -0.439 -2.934) 3.524 1.044 ( 2.308 -0.553 -1.624) 2.876 1.127 ( -8.517 0.485 -4.651) 9.716 1.276 ( -0.992 0.946 1.080) 1.745 1.364 ( 3.277 -2.115 4.438) 5.908 1.391 ( -0.212 -3.103 -1.199) 3.334 1.490 ( 0.317 1.121 1.937) 2.260 1.574 ( -1.401 -4.536 -5.631) 7.365 1.645 ( 8.257 0.908 -0.304) 8.312 1.784 ( 1.689 2.974 2.822) 4.434 1.828 ( 1.043 0.527 2.693) 2.936 1.843 ( -0.225 -2.970 0.897) 3.111 1.960 ( 4.326 -0.897 -0.789) 4.488 2.131 ( -6.404 0.211 2.136) 6.754 2.169 ( -1.198 1.920 2.137) 3.113 2.208 ( -0.454 1.594 -0.509) 1.733 2.308 ( 1.241 0.161 1.132) 1.687 2.346 ( -3.198 0.015 0.056) 3.199 2.426 ( -2.709 1.263 0.265) 3.001 2.601 ( 2.444 1.729 -2.713) 4.040 2.688 ( -0.225 -0.038 0.418) 0.476 2.835 ( 2.334 -1.257 -0.014) 2.651 2.885 ( -0.731 0.485 -0.219) 0.904 2.954 ( 1.858 0.371 0.687) 2.015 3.172 ( -2.675 -0.973 -0.147) 2.851 3.284 ( -1.296 -4.542 -6.644) 8.152 4.537 ( -1.544 -0.942 4.598) 4.941 4.766 ( -3.571 0.030 0.431) 3.597 5.102 ( -0.934 0.767 0.540) 1.324 5.155 ( -0.642 1.771 2.463) 3.100 5.301 ( 0.083 2.241 -0.614) 2.325 6.183 ( 3.149 -13.235 -13.136) 18.911 ======================= Grid point 60 (28/88) ======================= q-point: (-0.43 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( -5.325 2.567 1.995) 6.239 0.700 ( -4.889 5.541 3.592) 8.216 0.759 ( 1.323 1.817 3.624) 4.264 0.884 ( -1.289 2.655 -2.070) 3.605 0.917 ( -8.272 0.591 -5.524) 9.964 1.037 ( 1.081 -1.672 -0.663) 2.098 1.155 ( 6.534 1.185 1.286) 6.764 1.275 ( 0.436 1.341 0.183) 1.421 1.330 ( -3.146 -7.153 1.770) 8.013 1.424 ( -0.284 0.502 0.681) 0.892 1.467 ( -2.969 -3.854 -0.425) 4.883 1.527 ( 1.352 1.977 -5.254) 5.775 1.696 ( -6.997 2.508 2.430) 7.820 1.781 ( -2.197 2.834 4.588) 5.823 1.812 ( -2.462 0.490 -0.374) 2.538 1.910 ( 3.442 0.916 3.753) 5.174 2.028 ( 4.649 -3.990 -0.890) 6.191 2.061 ( -0.080 0.274 -2.803) 2.818 2.140 ( -2.943 -0.526 1.967) 3.579 2.221 ( 1.464 0.752 1.457) 2.198 2.300 ( -0.019 -0.212 1.981) 1.992 2.353 ( 2.864 1.150 -2.949) 4.269 2.403 ( -0.772 1.349 1.778) 2.361 2.625 ( 1.421 0.483 -1.061) 1.838 2.728 ( 3.319 -0.514 2.177) 4.003 2.866 ( -1.212 -1.707 1.109) 2.369 2.889 ( 3.453 1.480 -0.885) 3.859 2.986 ( 0.818 0.337 2.442) 2.597 3.108 ( -3.502 -0.472 -2.792) 4.504 3.221 ( -2.216 -4.728 -8.958) 10.369 4.534 ( -0.747 -0.333 5.105) 5.170 4.727 ( -0.244 0.082 -1.142) 1.171 5.102 ( 0.771 2.580 1.339) 3.007 5.169 ( 0.913 1.044 2.538) 2.892 5.334 ( 3.366 1.078 0.311) 3.548 6.173 ( 1.275 -12.365 -14.078) 18.781 ======================= Grid point 61 (29/88) ======================= q-point: (-0.29 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( -7.595 5.108 3.053) 9.649 0.577 ( -10.674 4.903 2.747) 12.063 0.729 ( -5.191 1.814 -0.590) 5.530 0.801 ( 0.928 1.321 2.439) 2.925 0.894 ( -0.084 2.188 0.119) 2.193 1.049 ( 0.339 -2.023 -1.327) 2.443 1.233 ( 0.990 -2.549 0.919) 2.885 1.277 ( 0.216 0.583 -0.050) 0.624 1.287 ( -7.986 -0.644 8.550) 11.717 1.351 ( -3.157 1.979 -2.228) 4.342 1.476 ( 3.510 0.742 -0.397) 3.609 1.518 ( -3.949 2.083 -2.010) 4.896 1.571 ( -0.139 3.700 -1.557) 4.017 1.756 ( -2.904 1.839 4.019) 5.288 1.777 ( -1.445 0.131 -0.185) 1.463 1.948 ( -1.142 1.553 2.612) 3.246 1.987 ( -2.983 -0.112 -2.146) 3.676 2.086 ( -3.781 -3.258 0.909) 5.073 2.122 ( 2.342 -1.114 -1.007) 2.782 2.269 ( 2.602 -0.435 1.974) 3.295 2.320 ( 0.677 -1.561 1.074) 2.012 2.385 ( 0.451 0.136 -0.367) 0.597 2.460 ( 8.205 0.680 -2.267) 8.539 2.655 ( 2.158 -0.995 -0.987) 2.574 2.787 ( 1.677 -2.785 1.369) 3.528 2.840 ( -2.370 -1.188 0.612) 2.721 2.953 ( 3.402 2.245 -1.547) 4.360 2.999 ( -0.588 0.154 1.631) 1.741 3.049 ( -0.718 -0.013 -2.123) 2.241 3.141 ( -2.863 -3.410 -6.164) 7.604 4.556 ( 0.604 -2.123 8.025) 8.323 4.748 ( 2.823 0.186 -1.838) 3.374 5.148 ( 3.897 5.004 2.192) 6.711 5.205 ( 2.079 0.735 2.065) 3.021 5.409 ( 4.249 0.796 -0.162) 4.325 6.107 ( -2.977 -11.567 -16.539) 20.401 ======================= Grid point 62 (30/88) ======================= q-point: (-0.14 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.386 ( -7.386 3.754 5.442) 9.913 0.425 ( -5.687 7.417 7.546) 12.013 0.679 ( -2.997 6.450 8.898) 11.391 0.824 ( 0.690 0.208 1.910) 2.041 0.893 ( -0.337 1.882 2.285) 2.980 1.002 ( -7.239 1.072 2.818) 7.842 1.147 ( -3.599 3.947 1.384) 5.518 1.253 ( 0.128 -1.494 1.467) 2.097 1.298 ( 1.020 -1.920 2.822) 3.563 1.304 ( -1.099 -1.057 -3.867) 4.157 1.428 ( -2.408 1.763 -2.147) 3.676 1.561 ( -1.370 2.820 -1.874) 3.652 1.594 ( 6.104 3.388 -0.181) 6.983 1.726 ( -2.280 2.188 2.661) 4.131 1.758 ( 0.170 1.994 0.530) 2.070 1.886 ( -3.910 -0.766 -1.990) 4.454 1.929 ( -4.962 -1.028 0.462) 5.089 2.038 ( -1.622 -0.414 2.967) 3.406 2.147 ( 1.793 -0.170 -0.124) 1.805 2.298 ( 0.327 -0.934 -1.085) 1.468 2.337 ( 0.515 0.003 1.376) 1.469 2.395 ( 0.996 -1.534 -0.448) 1.883 2.613 ( 8.080 -2.463 -3.938) 9.319 2.682 ( 0.881 -1.809 -1.853) 2.736 2.775 ( -3.470 -0.581 -3.392) 4.887 2.792 ( -1.398 -4.119 0.495) 4.378 2.940 ( -3.806 -0.142 -5.825) 6.959 2.998 ( 2.140 1.502 -1.957) 3.266 3.078 ( 2.737 0.246 2.247) 3.550 3.130 ( 2.413 -0.111 6.250) 6.701 4.612 ( 0.878 -7.896 11.149) 13.690 4.804 ( 3.630 0.173 -0.717) 3.704 5.232 ( 1.848 -3.072 1.887) 4.051 5.318 ( 13.394 9.641 1.822) 16.603 5.468 ( 2.202 1.657 -1.998) 3.404 5.896 ( -13.977 -7.869 -18.334) 24.361 ======================= Grid point 63 (31/88) ======================= q-point: ( 0.00 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.469 ( 3.969 4.311 7.877) 9.818 0.595 ( 0.666 8.776 6.383) 10.872 0.798 ( 1.040 1.173 4.205) 4.488 0.837 ( -0.275 0.145 4.614) 4.624 0.934 ( 1.657 2.110 2.519) 3.680 1.068 ( 1.752 2.471 1.743) 3.495 1.138 ( 0.033 -2.204 -0.968) 2.408 1.221 ( -1.301 6.005 7.524) 9.714 1.263 ( -3.028 1.892 -2.754) 4.509 1.404 ( 1.741 4.470 1.767) 5.112 1.448 ( 0.063 2.803 0.649) 2.878 1.567 ( 0.418 0.123 -2.639) 2.675 1.646 ( 0.419 -2.329 -1.893) 3.030 1.720 ( -3.371 -0.789 -3.712) 5.076 1.741 ( -4.707 -1.134 1.614) 5.104 1.829 ( 1.334 -1.411 1.591) 2.510 1.945 ( -0.167 6.973 1.003) 7.047 2.038 ( -2.063 0.261 3.592) 4.150 2.209 ( 1.937 -0.546 -2.165) 2.957 2.256 ( 2.290 -0.567 0.628) 2.441 2.310 ( -0.892 -5.354 0.986) 5.516 2.423 ( 2.825 3.031 -0.648) 4.194 2.554 ( 1.108 -6.354 -0.254) 6.455 2.609 ( -2.233 -0.701 -4.907) 5.437 2.727 ( 0.344 -0.834 -0.367) 0.974 2.749 ( -0.111 -0.467 -3.875) 3.904 2.890 ( -1.257 0.482 -3.515) 3.764 3.031 ( 1.653 -0.360 -2.028) 2.641 3.125 ( 1.473 -0.184 2.844) 3.208 3.207 ( 1.657 -0.374 5.770) 6.015 4.522 ( -2.057 -2.244 6.050) 6.773 4.867 ( 2.618 0.402 -0.378) 2.675 5.152 ( -1.133 -3.825 -0.062) 3.990 5.502 ( -0.078 1.236 -4.411) 4.582 5.545 ( -5.829 -0.908 -3.204) 6.713 5.627 ( 6.099 -2.305 -4.347) 7.836 ======================= Grid point 64 (32/88) ======================= q-point: ( 0.14 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( 4.006 4.452 6.370) 8.744 0.666 ( 4.363 7.869 5.240) 10.413 0.826 ( -0.009 2.900 2.412) 3.772 0.871 ( 1.868 0.095 5.307) 5.627 0.970 ( 0.443 5.294 0.513) 5.337 1.095 ( -0.191 0.927 -3.231) 3.367 1.178 ( 4.084 -1.581 6.865) 8.143 1.218 ( 0.124 0.012 1.537) 1.542 1.243 ( 1.018 5.100 6.003) 7.942 1.436 ( 1.256 -0.038 0.499) 1.352 1.461 ( -0.685 2.459 -1.244) 2.840 1.527 ( -1.662 3.925 -4.521) 6.214 1.631 ( -3.044 -1.870 -5.216) 6.322 1.698 ( 2.785 -3.385 1.340) 4.584 1.713 ( 1.825 -0.800 0.526) 2.061 1.847 ( -0.144 2.459 1.571) 2.922 1.939 ( -1.853 -0.170 1.960) 2.703 2.035 ( 1.763 1.305 1.530) 2.674 2.200 ( -0.340 -3.026 -2.441) 3.902 2.281 ( -1.599 -3.975 2.131) 4.785 2.328 ( 1.984 1.971 -0.120) 2.799 2.432 ( -1.979 2.726 0.989) 3.511 2.565 ( 1.338 0.192 -5.754) 5.910 2.579 ( 0.565 -3.009 0.229) 3.070 2.711 ( -0.926 -1.142 -1.824) 2.343 2.757 ( 0.743 -1.064 -0.067) 1.299 2.860 ( -0.403 0.057 -3.359) 3.384 3.027 ( -0.726 1.485 -4.084) 4.406 3.161 ( 0.651 -0.608 5.020) 5.098 3.242 ( -0.007 -2.580 3.360) 4.236 4.509 ( -1.480 -2.163 5.037) 5.678 4.887 ( -0.760 0.507 0.220) 0.940 5.123 ( -1.463 -2.565 -0.464) 2.989 5.383 ( -6.565 4.711 -1.997) 8.323 5.463 ( -3.957 1.779 -2.042) 4.795 5.753 ( 7.375 -11.909 -7.462) 15.872 ======================= Grid point 65 (33/88) ======================= q-point: ( 0.29 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( 2.747 3.586 3.702) 5.840 0.765 ( 2.553 2.588 3.101) 4.778 0.833 ( 2.173 7.190 1.814) 7.728 0.917 ( 0.247 2.140 0.931) 2.347 0.967 ( 0.724 2.816 2.892) 4.101 1.062 ( -1.097 0.439 -5.682) 5.804 1.228 ( -0.607 -5.016 6.582) 8.298 1.268 ( 0.629 -2.647 2.114) 3.445 1.308 ( 0.640 3.132 5.547) 6.403 1.378 ( -3.865 1.583 -6.972) 8.127 1.466 ( 0.867 -2.268 1.568) 2.891 1.525 ( 3.272 5.709 0.674) 6.614 1.591 ( 1.248 -0.521 -7.724) 7.842 1.734 ( 1.010 -2.607 1.963) 3.416 1.776 ( 3.206 0.017 2.305) 3.948 1.847 ( -1.145 1.650 2.281) 3.039 1.914 ( 1.286 -0.362 -1.496) 2.006 2.110 ( 4.034 0.886 1.343) 4.343 2.190 ( 0.015 -3.326 -0.193) 3.331 2.244 ( -2.913 -3.191 0.743) 4.384 2.321 ( -0.938 1.419 -2.011) 2.634 2.416 ( -1.093 4.300 2.139) 4.926 2.541 ( -4.620 0.331 2.523) 5.274 2.593 ( 2.795 1.067 -2.768) 4.076 2.699 ( -0.364 -1.012 -1.280) 1.672 2.761 ( -0.237 -2.314 0.828) 2.470 2.868 ( 2.764 -0.900 -3.176) 4.306 2.989 ( -1.505 2.556 -3.138) 4.318 3.176 ( -0.808 -0.799 2.984) 3.193 3.232 ( -1.625 -3.638 -0.010) 3.985 4.509 ( -0.332 -1.483 3.609) 3.916 4.839 ( -3.936 -0.053 -0.591) 3.981 5.114 ( 0.524 0.366 1.026) 1.209 5.270 ( -5.458 4.452 -0.531) 7.064 5.391 ( -3.095 1.949 -0.611) 3.709 5.826 ( 4.458 -15.738 -9.123) 18.729 ======================= Grid point 66 (34/88) ======================= q-point: ( 0.43 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 1.210 2.384 2.056) 3.373 0.761 ( -1.273 2.593 0.628) 2.955 0.907 ( -0.852 6.336 1.320) 6.528 0.921 ( 3.079 2.515 1.898) 4.406 1.014 ( 0.156 0.330 -3.525) 3.544 1.031 ( 3.174 -0.309 -0.867) 3.305 1.157 ( -7.122 2.278 -3.594) 8.297 1.234 ( -2.879 -4.972 3.169) 6.561 1.319 ( -1.600 -1.770 4.451) 5.050 1.336 ( 0.409 -2.111 -1.925) 2.886 1.440 ( -2.772 -4.717 -0.156) 5.473 1.565 ( 1.851 2.454 -4.013) 5.055 1.666 ( 4.699 0.234 -0.305) 4.715 1.793 ( 6.381 1.354 0.180) 6.525 1.821 ( 0.045 -0.069 1.727) 1.729 1.851 ( 1.360 0.896 6.106) 6.319 1.970 ( 4.209 0.559 -3.151) 5.288 2.103 ( -4.939 -1.779 1.641) 5.501 2.170 ( -2.583 -1.701 2.131) 3.756 2.243 ( 0.716 1.488 -1.950) 2.555 2.319 ( 1.447 0.655 -1.222) 2.004 2.378 ( -2.241 2.571 1.862) 3.885 2.468 ( -4.145 2.501 2.709) 5.547 2.631 ( 1.335 0.910 -0.352) 1.653 2.689 ( 0.185 0.147 0.383) 0.450 2.765 ( 0.579 -3.742 0.587) 3.832 2.915 ( 2.662 -0.077 -1.743) 3.182 2.965 ( 0.282 1.485 -1.235) 1.952 3.154 ( -2.077 -0.675 -0.267) 2.201 3.188 ( -2.395 -3.898 -3.372) 5.683 4.522 ( 0.187 -0.505 3.130) 3.176 4.764 ( -3.328 -0.295 -1.199) 3.550 5.142 ( 1.041 3.738 1.105) 4.035 5.194 ( -1.827 1.613 0.974) 2.625 5.348 ( -1.375 1.779 -0.326) 2.272 5.860 ( 3.290 -16.129 -8.834) 18.682 ======================= Grid point 67 (35/88) ======================= q-point: (-0.43 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( -3.572 2.376 0.037) 4.290 0.767 ( 0.371 2.234 2.024) 3.038 0.863 ( -5.471 4.613 -0.435) 7.169 0.941 ( -1.374 2.882 -1.188) 3.407 0.966 ( -4.973 5.511 -3.846) 8.360 1.004 ( 1.022 -0.998 -2.349) 2.749 1.170 ( -3.665 -4.365 0.662) 5.738 1.181 ( 5.114 -2.319 2.015) 5.966 1.300 ( -0.284 -0.151 1.997) 2.022 1.349 ( 0.925 -5.705 -0.082) 5.780 1.423 ( 1.422 -1.475 0.402) 2.088 1.589 ( 2.123 3.088 -2.888) 4.731 1.704 ( -0.388 -0.698 0.640) 1.023 1.812 ( -1.023 1.181 1.866) 2.434 1.866 ( -3.623 2.753 3.714) 5.874 1.923 ( 0.837 -1.358 4.961) 5.211 1.995 ( 3.356 2.608 -0.866) 4.337 2.059 ( 2.250 -0.761 -5.029) 5.562 2.111 ( -5.571 -1.763 1.849) 6.129 2.226 ( -0.096 -0.296 1.511) 1.543 2.317 ( -0.760 1.553 -0.071) 1.731 2.377 ( 0.363 0.903 -3.935) 4.053 2.442 ( 0.205 2.294 4.276) 4.857 2.629 ( -0.671 -0.231 -0.134) 0.722 2.715 ( 1.576 -0.652 1.626) 2.356 2.784 ( 0.829 -4.082 1.169) 4.327 2.949 ( 2.426 2.161 -1.674) 3.655 2.986 ( 1.344 -0.164 1.079) 1.732 3.104 ( -2.745 0.267 -1.908) 3.353 3.125 ( -2.106 -3.834 -5.991) 7.418 4.535 ( -0.235 0.410 3.782) 3.811 4.727 ( 0.113 -0.234 -2.136) 2.152 5.132 ( -0.583 1.409 0.418) 1.582 5.231 ( 2.871 4.025 1.807) 5.263 5.351 ( 2.511 0.137 -0.141) 2.519 5.878 ( 1.969 -14.276 -8.233) 16.597 ======================= Grid point 68 (36/88) ======================= q-point: (-0.29 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( -6.761 1.833 -0.813) 7.052 0.695 ( -8.738 6.868 -0.133) 11.115 0.776 ( -0.964 1.697 -0.261) 1.969 0.869 ( -1.727 3.642 -1.468) 4.290 0.947 ( -2.059 2.836 3.178) 4.731 1.027 ( 2.110 0.989 -2.405) 3.349 1.124 ( -1.202 -5.631 2.536) 6.291 1.243 ( 2.101 -2.209 1.357) 3.337 1.283 ( -2.680 0.057 1.886) 3.278 1.428 ( 3.252 -3.987 0.136) 5.147 1.457 ( 3.172 2.836 -0.668) 4.307 1.608 ( -4.535 6.033 1.992) 7.806 1.645 ( -0.544 3.201 0.135) 3.250 1.781 ( -2.751 0.832 0.726) 2.964 1.804 ( -0.792 2.930 2.518) 3.944 1.946 ( -2.258 -3.387 -2.004) 4.537 1.992 ( -1.290 -1.295 5.045) 5.366 2.027 ( -4.045 1.121 -0.298) 4.208 2.117 ( 3.785 0.160 -3.161) 4.934 2.248 ( 1.082 -1.684 1.252) 2.361 2.311 ( 0.453 0.784 -0.736) 1.167 2.370 ( 0.050 -1.317 -1.399) 1.922 2.471 ( 2.258 0.431 0.172) 2.305 2.624 ( 0.259 -1.976 -0.556) 2.069 2.742 ( 0.646 -1.283 0.613) 1.562 2.793 ( -0.420 -2.726 1.397) 3.092 2.983 ( 1.034 0.484 -3.522) 3.703 2.995 ( -0.856 -0.538 -1.565) 1.863 3.062 ( -0.121 1.257 -1.273) 1.793 3.096 ( 1.197 -0.917 -0.420) 1.565 4.540 ( -1.061 0.265 4.886) 5.007 4.750 ( 3.164 -0.076 -2.698) 4.159 5.140 ( 0.785 -1.367 1.470) 2.155 5.291 ( 4.289 3.142 -0.698) 5.362 5.436 ( 5.634 1.993 0.631) 6.010 5.853 ( -1.722 -11.446 -8.332) 14.262 ======================= Grid point 69 (37/88) ======================= q-point: (-0.14 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.455 ( -5.530 2.718 1.283) 6.294 0.598 ( -3.342 8.694 4.726) 10.445 0.770 ( 0.235 1.685 2.383) 2.928 0.847 ( -1.565 1.754 2.334) 3.313 0.919 ( -1.441 0.273 3.219) 3.538 1.048 ( 0.988 0.271 -1.380) 1.719 1.133 ( 0.558 -3.197 1.568) 3.605 1.234 ( -2.869 2.488 4.175) 5.643 1.291 ( 1.877 0.533 -1.443) 2.427 1.402 ( -3.205 8.594 2.337) 9.465 1.479 ( -3.783 2.705 2.751) 5.403 1.542 ( 1.854 -3.405 -1.689) 4.229 1.678 ( -0.108 2.921 -2.350) 3.750 1.759 ( -0.237 1.174 -1.273) 1.748 1.798 ( -0.640 1.479 1.783) 2.403 1.855 ( -5.699 -3.848 0.749) 6.917 1.953 ( -1.953 5.137 -0.462) 5.515 2.042 ( 1.221 -0.471 5.792) 5.938 2.147 ( 2.321 0.212 -2.405) 3.349 2.257 ( -0.281 -2.321 -0.978) 2.534 2.317 ( -0.036 -3.033 0.831) 3.145 2.378 ( 1.842 1.581 -1.703) 2.965 2.525 ( 3.109 -5.471 -1.589) 6.490 2.628 ( 0.418 -2.870 -0.925) 3.044 2.742 ( -0.604 -0.518 -0.868) 1.178 2.774 ( -1.437 -0.319 -2.087) 2.554 2.936 ( -2.184 -0.215 -4.472) 4.981 3.000 ( 1.623 -0.571 -1.161) 2.076 3.086 ( 2.232 0.387 -0.288) 2.283 3.148 ( 2.385 1.163 5.318) 5.943 4.534 ( -1.769 -1.114 5.853) 6.215 4.809 ( 3.958 0.165 -1.972) 4.425 5.157 ( 0.275 -3.334 1.115) 3.526 5.402 ( 8.233 0.324 -1.720) 8.417 5.527 ( 3.856 3.591 -0.791) 5.328 5.741 ( -7.019 -6.582 -8.068) 12.557 ======================= Grid point 70 (38/88) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( 4.799 0.000 6.341) 7.953 0.722 ( 0.690 -0.000 0.272) 0.741 0.793 ( 0.739 0.000 7.698) 7.734 0.842 ( 0.380 0.000 4.876) 4.891 0.957 ( 3.461 0.000 8.896) 9.545 1.019 ( 1.809 0.000 0.341) 1.841 1.127 ( -0.423 0.000 -2.613) 2.647 1.234 ( -1.792 0.000 -4.196) 4.562 1.394 ( 1.435 -0.000 0.644) 1.573 1.505 ( -1.350 0.000 1.148) 1.772 1.519 ( 2.859 -0.000 6.144) 6.777 1.580 ( -0.199 -0.000 4.671) 4.675 1.589 ( -4.842 0.000 -1.112) 4.968 1.621 ( -3.129 0.000 -3.793) 4.917 1.738 ( -3.271 0.000 -5.504) 6.402 1.804 ( 1.071 0.000 1.962) 2.236 2.031 ( -4.317 0.000 3.182) 5.363 2.054 ( 0.610 -0.000 1.308) 1.443 2.196 ( -1.383 -0.000 -1.699) 2.191 2.232 ( -1.902 0.000 0.028) 1.902 2.282 ( 7.438 0.000 0.853) 7.487 2.427 ( 0.092 0.000 1.229) 1.233 2.499 ( 5.547 -0.000 -4.796) 7.333 2.593 ( -1.510 0.000 -0.895) 1.755 2.729 ( -1.148 0.000 -1.131) 1.612 2.734 ( -0.003 -0.000 -3.747) 3.747 2.894 ( -1.041 0.000 -4.058) 4.189 3.024 ( 1.988 0.000 -1.078) 2.261 3.124 ( 1.622 0.000 2.061) 2.623 3.206 ( 0.209 0.000 5.538) 5.542 4.503 ( -2.073 0.000 4.234) 4.714 4.871 ( 2.925 -0.000 -1.187) 3.157 5.110 ( -0.896 -0.000 0.154) 0.909 5.489 ( 2.037 0.000 -3.897) 4.397 5.563 ( -1.108 -0.000 -2.469) 2.706 5.593 ( -2.143 0.000 -3.690) 4.267 ======================= Grid point 72 (39/88) ======================= q-point: ( 0.14 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 4.287 -0.000 4.787) 6.426 0.753 ( 1.848 -0.000 2.147) 2.833 0.840 ( 1.602 0.000 7.785) 7.948 0.906 ( 3.303 0.000 1.692) 3.711 1.071 ( 2.916 -0.000 4.069) 5.006 1.085 ( 6.156 0.000 8.640) 10.609 1.104 ( -0.861 -0.000 -3.353) 3.462 1.149 ( -5.479 0.000 -2.916) 6.207 1.408 ( -0.414 -0.000 2.179) 2.218 1.452 ( -6.910 -0.000 5.587) 8.886 1.487 ( -0.444 0.000 -3.707) 3.734 1.574 ( 2.792 0.000 -9.255) 9.667 1.617 ( -0.988 -0.000 3.801) 3.927 1.662 ( 0.203 -0.000 -2.948) 2.955 1.663 ( 5.261 0.000 1.349) 5.432 1.854 ( 2.397 0.000 1.613) 2.889 1.949 ( -5.359 0.000 3.611) 6.462 2.064 ( 1.488 0.000 -1.851) 2.375 2.180 ( -0.249 -0.000 0.838) 0.875 2.195 ( -1.927 0.000 0.193) 1.937 2.368 ( 0.753 0.000 -0.709) 1.034 2.452 ( 1.912 0.000 1.117) 2.214 2.555 ( 0.536 -0.000 -2.425) 2.483 2.562 ( 1.658 0.000 -0.244) 1.676 2.697 ( -1.253 0.000 -1.876) 2.255 2.743 ( 0.564 0.000 -0.464) 0.731 2.862 ( -0.533 0.000 -4.754) 4.784 3.040 ( 0.608 0.000 -3.836) 3.884 3.159 ( 0.600 0.000 4.786) 4.824 3.212 ( -1.499 -0.000 4.157) 4.419 4.489 ( -0.980 0.000 3.332) 3.473 4.891 ( -0.832 -0.000 -0.895) 1.222 5.099 ( 0.087 -0.000 0.593) 0.599 5.439 ( -2.768 0.000 -0.621) 2.837 5.491 ( -6.802 -0.000 -3.891) 7.836 5.602 ( 3.440 0.000 -5.926) 6.852 ======================= Grid point 74 (40/88) ======================= q-point: ( 0.29 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.702 ( 2.508 -0.000 1.869) 3.128 0.790 ( 0.856 0.000 2.248) 2.405 0.902 ( 2.078 0.000 4.781) 5.213 0.952 ( 2.138 0.000 -0.817) 2.289 1.052 ( -3.640 -0.000 0.064) 3.640 1.071 ( -1.069 0.000 -4.824) 4.941 1.134 ( 0.846 0.000 7.101) 7.151 1.199 ( 2.647 0.000 3.284) 4.218 1.366 ( -4.210 0.000 2.003) 4.662 1.398 ( -2.430 0.000 3.211) 4.027 1.411 ( -4.219 0.000 -7.037) 8.205 1.602 ( 3.249 -0.000 -6.793) 7.530 1.612 ( 0.038 0.000 0.758) 0.759 1.719 ( 5.231 0.000 1.187) 5.364 1.759 ( 4.172 0.000 2.032) 4.641 1.884 ( -3.342 0.000 5.009) 6.022 1.885 ( 2.056 -0.000 -2.128) 2.959 2.126 ( 4.414 0.000 -0.559) 4.449 2.157 ( -2.797 -0.000 0.571) 2.855 2.188 ( 1.584 0.000 0.632) 1.705 2.338 ( -1.321 0.000 -2.665) 2.974 2.476 ( -1.354 0.000 1.308) 1.882 2.544 ( -3.424 0.000 5.013) 6.071 2.600 ( 3.335 0.000 -0.047) 3.335 2.684 ( 0.381 0.000 -2.046) 2.082 2.735 ( -1.205 0.000 0.614) 1.353 2.856 ( 2.294 -0.000 -4.747) 5.272 3.018 ( -1.082 0.000 -4.010) 4.153 3.175 ( -0.795 0.000 3.499) 3.588 3.185 ( -2.382 -0.000 0.970) 2.572 4.494 ( 0.360 0.000 2.373) 2.400 4.836 ( -3.984 -0.000 -1.602) 4.294 5.128 ( 2.377 0.000 2.329) 3.328 5.344 ( -7.263 0.000 -2.835) 7.796 5.404 ( -1.703 0.000 1.065) 2.009 5.624 ( 2.392 0.000 -7.757) 8.118 ======================= Grid point 76 (41/88) ======================= q-point: ( 0.43 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( 0.765 0.000 0.457) 0.891 0.794 ( -0.638 0.000 0.676) 0.930 0.938 ( 0.580 0.000 0.170) 0.604 1.002 ( 4.332 -0.000 -1.457) 4.570 1.023 ( -2.297 0.000 -4.752) 5.278 1.028 ( -0.192 0.000 3.339) 3.344 1.133 ( -3.912 -0.000 4.513) 5.973 1.213 ( -0.027 0.000 -1.860) 1.860 1.284 ( -5.291 0.000 -3.153) 6.159 1.315 ( -1.277 -0.000 -3.861) 4.067 1.381 ( -2.431 0.000 6.666) 7.095 1.608 ( 0.639 0.000 -1.259) 1.412 1.646 ( 3.459 0.000 -2.602) 4.328 1.819 ( 1.481 0.000 3.704) 3.989 1.839 ( 3.651 0.000 -0.204) 3.657 1.871 ( 2.219 0.000 6.124) 6.514 1.945 ( 5.859 0.000 -4.879) 7.625 2.092 ( -4.763 0.000 1.781) 5.086 2.144 ( -1.368 0.000 1.626) 2.125 2.259 ( 2.579 0.000 -2.642) 3.692 2.326 ( 0.626 -0.000 -1.466) 1.594 2.412 ( -3.413 0.000 2.548) 4.259 2.501 ( -3.883 0.000 4.399) 5.868 2.634 ( -0.075 0.000 0.730) 0.733 2.691 ( 0.825 0.000 0.518) 0.974 2.724 ( 0.157 0.000 -0.016) 0.158 2.903 ( 3.859 0.000 -2.154) 4.419 2.987 ( -0.478 0.000 -2.817) 2.857 3.138 ( -2.364 0.000 -2.602) 3.515 3.156 ( -2.075 0.000 0.644) 2.172 4.517 ( 0.988 0.000 2.443) 2.635 4.759 ( -3.208 -0.000 -1.722) 3.641 5.201 ( 4.038 0.000 3.334) 5.236 5.225 ( -4.182 0.000 -1.728) 4.525 5.364 ( -2.767 0.000 -1.318) 3.065 5.653 ( 3.730 0.000 -5.753) 6.857 ======================= Grid point 78 (42/88) ======================= q-point: (-0.43 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( -3.528 0.000 -1.386) 3.791 0.797 ( 0.379 0.000 1.620) 1.663 0.897 ( -4.193 0.000 -4.682) 6.285 0.980 ( -0.584 0.000 -0.489) 0.761 1.023 ( -3.674 -0.000 -1.623) 4.017 1.052 ( -5.115 0.000 1.638) 5.371 1.098 ( 5.885 0.000 -0.787) 5.937 1.165 ( -1.265 -0.000 -2.278) 2.606 1.239 ( 1.412 0.000 0.724) 1.587 1.310 ( -1.205 0.000 2.960) 3.195 1.400 ( 4.141 0.000 1.793) 4.513 1.632 ( 2.252 0.000 -1.639) 2.785 1.686 ( 1.513 0.000 -2.386) 2.825 1.851 ( 0.046 0.000 3.826) 3.826 1.854 ( 0.880 -0.000 3.861) 3.960 1.934 ( -4.420 0.000 4.448) 6.271 2.030 ( 3.381 0.000 -5.517) 6.471 2.042 ( 2.254 -0.000 1.142) 2.527 2.092 ( -4.451 0.000 0.035) 4.451 2.222 ( -2.270 0.000 1.818) 2.908 2.338 ( 0.765 0.000 -0.681) 1.024 2.386 ( -2.472 0.000 -3.463) 4.255 2.474 ( -0.190 0.000 5.155) 5.158 2.619 ( -1.329 0.000 0.304) 1.363 2.713 ( 0.971 0.000 1.246) 1.579 2.732 ( 0.769 -0.000 0.264) 0.813 2.968 ( 3.125 -0.000 1.518) 3.474 2.984 ( 1.144 0.000 -3.133) 3.335 3.084 ( -1.651 0.000 -4.854) 5.128 3.111 ( -2.350 0.000 -1.090) 2.591 4.542 ( 0.282 0.000 3.452) 3.463 4.722 ( 0.233 -0.000 -2.524) 2.535 5.155 ( -2.348 0.000 -0.295) 2.366 5.312 ( -1.223 0.000 -3.316) 3.534 5.324 ( 7.168 -0.000 3.105) 7.812 5.702 ( 3.115 0.000 -4.080) 5.133 ======================= Grid point 80 (43/88) ======================= q-point: (-0.29 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( -6.780 0.000 -2.446) 7.208 0.792 ( -1.942 0.000 -2.162) 2.906 0.802 ( -4.034 -0.000 -1.011) 4.158 0.906 ( -4.507 0.000 0.332) 4.520 0.960 ( -3.581 0.000 0.862) 3.683 0.990 ( -0.792 0.000 0.545) 0.962 1.166 ( 0.467 0.000 0.961) 1.068 1.219 ( 3.841 0.000 2.636) 4.659 1.285 ( 3.679 -0.000 1.078) 3.833 1.305 ( 1.212 0.000 0.491) 1.308 1.498 ( 3.569 0.000 -0.085) 3.570 1.683 ( 3.413 0.000 -0.486) 3.448 1.684 ( -0.661 -0.000 -0.996) 1.195 1.811 ( -7.208 -0.000 3.631) 8.071 1.859 ( -3.143 0.000 -0.520) 3.186 1.890 ( 2.645 -0.000 5.617) 6.209 1.931 ( -6.659 0.000 2.759) 7.208 2.078 ( -0.805 0.000 -4.983) 5.048 2.109 ( 3.012 -0.000 -0.307) 3.028 2.224 ( 0.458 0.000 2.279) 2.325 2.334 ( -1.171 0.000 -1.214) 1.687 2.344 ( 1.073 0.000 -2.924) 3.115 2.477 ( -1.252 0.000 1.230) 1.755 2.596 ( -0.993 0.000 -0.085) 0.996 2.732 ( 0.782 0.000 0.093) 0.787 2.759 ( 1.606 -0.000 1.127) 1.962 2.983 ( -1.800 -0.000 -2.521) 3.098 2.990 ( 0.616 0.000 -3.664) 3.715 3.079 ( -0.249 0.000 -1.526) 1.547 3.089 ( 3.305 -0.000 1.644) 3.691 4.547 ( -1.363 0.000 4.286) 4.497 4.747 ( 3.459 -0.000 -3.268) 4.758 5.128 ( -0.909 0.000 0.670) 1.129 5.315 ( 3.126 0.000 -2.970) 4.312 5.472 ( 7.564 0.000 1.533) 7.717 5.715 ( -0.421 0.000 -4.065) 4.086 ======================= Grid point 82 (44/88) ======================= q-point: (-0.14 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( -4.047 0.000 0.194) 4.051 0.734 ( -1.776 -0.000 -2.332) 2.931 0.763 ( -0.713 0.000 3.737) 3.805 0.880 ( -5.348 -0.000 4.492) 6.985 0.895 ( 0.329 0.000 6.840) 6.848 0.996 ( 0.976 0.000 -0.736) 1.222 1.147 ( -1.221 0.000 -0.939) 1.540 1.255 ( 0.703 -0.000 -3.028) 3.108 1.352 ( 2.921 0.000 -0.016) 2.921 1.398 ( 6.366 -0.000 5.167) 8.199 1.515 ( -0.367 -0.000 0.124) 0.387 1.633 ( -6.716 -0.000 5.326) 8.572 1.664 ( -1.919 0.000 0.732) 2.054 1.735 ( -6.964 0.000 -2.344) 7.348 1.785 ( 0.247 0.000 -3.339) 3.348 1.845 ( -5.610 0.000 1.306) 5.760 2.016 ( 6.052 0.000 7.164) 9.378 2.042 ( -0.548 0.000 0.721) 0.906 2.148 ( 3.479 -0.000 -2.909) 4.535 2.225 ( -0.899 0.000 -0.301) 0.948 2.287 ( -3.002 0.000 -0.620) 3.065 2.401 ( 5.381 -0.000 -4.767) 7.189 2.450 ( -1.226 0.000 0.235) 1.248 2.592 ( 0.500 0.000 0.143) 0.520 2.741 ( 0.236 0.000 -0.850) 0.882 2.770 ( -0.968 -0.000 -2.013) 2.233 2.933 ( -1.705 0.000 -4.010) 4.358 2.993 ( 1.236 0.000 -0.787) 1.465 3.090 ( 1.770 0.000 -1.263) 2.175 3.161 ( 2.445 0.000 5.065) 5.624 4.528 ( -2.348 0.000 4.499) 5.075 4.810 ( 4.302 -0.000 -2.681) 5.069 5.120 ( -0.477 0.000 0.797) 0.929 5.397 ( 6.437 0.000 -2.430) 6.880 5.584 ( 4.055 -0.000 -1.367) 4.279 5.653 ( -4.375 0.000 -3.988) 5.920 ======================= Grid point 98 (45/88) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( -0.704 0.000 11.594) 11.615 0.564 ( -2.136 0.000 11.460) 11.658 0.822 ( -2.832 0.000 1.481) 3.196 0.880 ( -1.053 0.000 1.340) 1.704 0.881 ( -1.488 0.000 -1.216) 1.921 0.992 ( 0.174 0.000 -6.114) 6.116 1.044 ( 1.317 0.000 6.833) 6.959 1.241 ( -2.559 0.000 8.139) 8.532 1.247 ( 2.747 0.000 -6.394) 6.959 1.361 ( 4.677 0.000 5.174) 6.974 1.509 ( 0.083 0.000 4.536) 4.536 1.572 ( -2.914 0.000 4.376) 5.258 1.658 ( -0.036 0.000 -3.339) 3.340 1.677 ( 2.154 0.000 2.514) 3.311 1.761 ( -0.844 0.000 1.832) 2.017 1.820 ( -5.676 0.000 2.189) 6.083 1.885 ( 2.825 0.000 -0.646) 2.897 2.103 ( 4.675 0.000 -10.096) 11.126 2.135 ( 1.026 0.000 5.165) 5.266 2.258 ( -1.716 0.000 -2.573) 3.093 2.262 ( 1.160 0.000 -2.688) 2.927 2.384 ( -0.498 0.000 -4.455) 4.483 2.497 ( -9.029 0.000 2.048) 9.258 2.673 ( 6.166 0.000 -3.168) 6.932 2.755 ( 2.533 0.000 0.288) 2.549 2.794 ( -3.760 0.000 -0.890) 3.864 2.886 ( 0.804 0.000 -0.700) 1.066 2.906 ( -1.479 0.000 -1.939) 2.439 3.230 ( 2.991 0.000 3.121) 4.323 3.291 ( 0.949 0.000 -0.086) 0.953 4.843 ( 3.137 0.000 2.203) 3.834 5.040 ( -11.112 0.000 -5.229) 12.281 5.169 ( 1.289 0.000 5.486) 5.636 5.345 ( -3.468 0.000 3.505) 4.931 5.371 ( -2.983 0.000 -4.250) 5.192 5.608 ( 16.290 0.000 -8.068) 18.178 ======================= Grid point 99 (46/88) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( 4.219 0.000 10.665) 11.469 0.622 ( 4.935 0.000 10.313) 11.433 0.776 ( -1.831 0.000 1.447) 2.334 0.841 ( -2.313 0.000 -0.901) 2.482 0.880 ( 0.436 0.000 -0.654) 0.786 0.969 ( -0.134 0.000 -6.274) 6.275 1.139 ( 5.768 0.000 7.538) 9.492 1.252 ( -0.577 0.000 4.972) 5.005 1.279 ( 2.359 0.000 -6.261) 6.690 1.448 ( 1.992 0.000 2.629) 3.298 1.501 ( -4.839 0.000 3.424) 5.927 1.527 ( -0.569 0.000 2.610) 2.671 1.637 ( -1.882 0.000 1.939) 2.702 1.672 ( 0.626 0.000 -3.264) 3.323 1.752 ( 0.065 0.000 3.815) 3.815 1.835 ( 4.128 0.000 3.733) 5.565 2.000 ( 7.988 0.000 0.316) 7.995 2.163 ( 5.168 0.000 -9.485) 10.802 2.173 ( 0.671 0.000 3.955) 4.011 2.216 ( -1.745 0.000 -1.905) 2.583 2.300 ( 3.086 0.000 -0.822) 3.194 2.314 ( -6.380 0.000 -4.073) 7.569 2.384 ( -1.483 0.000 -0.083) 1.486 2.676 ( -5.604 0.000 -0.080) 5.605 2.752 ( -0.377 0.000 -2.278) 2.310 2.797 ( 1.679 0.000 0.951) 1.930 2.878 ( -0.151 0.000 -0.469) 0.493 2.899 ( 0.746 0.000 -0.192) 0.770 3.270 ( 0.191 0.000 2.099) 2.107 3.284 ( -0.983 0.000 -3.447) 3.585 4.833 ( -9.547 0.000 0.914) 9.590 4.900 ( 1.370 0.000 4.404) 4.612 5.205 ( -0.051 0.000 6.177) 6.177 5.260 ( -6.155 0.000 0.726) 6.198 5.289 ( -3.339 0.000 -3.982) 5.197 5.836 ( 12.000 0.000 -15.791) 19.833 ======================= Grid point 100 (47/88) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 4.221 0.000 4.785) 6.380 0.750 ( 1.493 0.000 3.330) 3.649 0.790 ( 3.139 0.000 7.126) 7.787 0.801 ( -1.588 0.000 1.457) 2.155 0.901 ( 3.762 0.000 -2.286) 4.402 0.953 ( 1.718 0.000 -3.185) 3.619 1.191 ( -7.094 0.000 -3.118) 7.749 1.266 ( -1.243 0.000 -5.273) 5.418 1.316 ( 9.801 0.000 7.594) 12.399 1.429 ( -2.434 0.000 -4.603) 5.207 1.462 ( 0.878 0.000 2.964) 3.091 1.523 ( -1.052 0.000 0.945) 1.414 1.657 ( 1.840 0.000 2.422) 3.042 1.697 ( 3.088 0.000 -2.019) 3.690 1.791 ( 1.547 0.000 5.646) 5.854 1.940 ( 5.268 0.000 3.622) 6.393 2.092 ( -9.475 0.000 2.659) 9.841 2.140 ( 6.369 0.000 1.270) 6.495 2.177 ( -1.714 0.000 2.254) 2.832 2.190 ( -0.386 0.000 -0.542) 0.666 2.302 ( 6.543 0.000 -12.450) 14.065 2.347 ( 1.537 0.000 1.889) 2.435 2.391 ( 2.662 0.000 -1.813) 3.221 2.536 ( -9.642 0.000 0.975) 9.691 2.715 ( -1.995 0.000 -0.528) 2.064 2.821 ( 0.625 0.000 0.938) 1.127 2.907 ( 2.912 0.000 0.526) 2.959 2.909 ( 0.328 0.000 0.061) 0.333 3.232 ( -2.681 0.000 -6.304) 6.850 3.251 ( -2.939 0.000 0.534) 2.987 4.703 ( -5.622 0.000 2.462) 6.137 4.895 ( -4.472 0.000 3.771) 5.850 5.171 ( -2.843 0.000 2.284) 3.647 5.213 ( -1.394 0.000 5.360) 5.539 5.238 ( -0.602 0.000 -2.579) 2.648 5.929 ( 6.099 0.000 -19.375) 20.312 ======================= Grid point 101 (48/88) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( -3.622 0.000 1.727) 4.013 0.772 ( 1.063 0.000 1.091) 1.523 0.792 ( 0.615 0.000 -3.461) 3.515 0.827 ( -1.284 0.000 7.176) 7.290 0.989 ( -6.069 0.000 -3.961) 7.247 1.029 ( 2.705 0.000 -0.844) 2.834 1.051 ( 6.137 0.000 6.348) 8.830 1.215 ( -1.369 0.000 -4.469) 4.674 1.363 ( -1.803 0.000 -7.524) 7.737 1.431 ( 0.320 0.000 4.174) 4.186 1.489 ( -2.206 0.000 0.746) 2.328 1.622 ( 13.154 0.000 -0.897) 13.185 1.677 ( -2.002 0.000 1.343) 2.411 1.722 ( -0.140 0.000 -3.199) 3.202 1.830 ( -0.095 0.000 6.770) 6.771 1.978 ( -2.105 0.000 4.075) 4.586 2.028 ( 2.850 0.000 0.491) 2.892 2.126 ( -4.179 0.000 1.548) 4.457 2.201 ( -2.757 0.000 1.935) 3.368 2.215 ( 3.032 0.000 2.437) 3.890 2.345 ( 2.214 0.000 -6.557) 6.921 2.363 ( -3.202 0.000 0.628) 3.263 2.374 ( -3.618 0.000 3.699) 5.174 2.469 ( 6.219 0.000 -4.574) 7.720 2.710 ( 1.672 0.000 1.601) 2.314 2.827 ( -0.157 0.000 -0.067) 0.170 2.914 ( 0.398 0.000 0.193) 0.442 2.979 ( 4.277 0.000 1.821) 4.649 3.144 ( -3.643 0.000 -8.547) 9.291 3.172 ( -5.308 0.000 -1.116) 5.424 4.647 ( -1.679 0.000 3.398) 3.790 4.792 ( -6.143 0.000 0.476) 6.161 5.161 ( -1.888 0.000 7.203) 7.446 5.212 ( 0.144 0.000 3.779) 3.782 5.251 ( 2.729 0.000 -1.179) 2.973 5.930 ( 2.861 0.000 -21.361) 21.552 ======================= Grid point 102 (49/88) ======================= q-point: (-0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( -5.650 0.000 3.150) 6.469 0.760 ( -9.178 0.000 -2.782) 9.590 0.806 ( -0.414 0.000 1.938) 1.982 0.822 ( 3.381 0.000 -0.527) 3.422 0.836 ( -1.328 0.000 6.233) 6.373 1.096 ( -2.240 0.000 -0.472) 2.289 1.160 ( 6.983 0.000 1.937) 7.247 1.227 ( 1.578 0.000 -1.881) 2.455 1.341 ( 3.591 0.000 -4.005) 5.379 1.383 ( -4.746 0.000 -4.014) 6.216 1.487 ( 0.728 0.000 2.957) 3.046 1.553 ( -9.280 0.000 1.432) 9.390 1.725 ( 1.458 0.000 -5.674) 5.858 1.733 ( -5.517 0.000 6.877) 8.816 1.877 ( 3.080 0.000 5.451) 6.261 2.016 ( 1.731 0.000 5.642) 5.901 2.048 ( -8.901 0.000 1.432) 9.015 2.057 ( 1.512 0.000 -2.828) 3.207 2.099 ( 1.003 0.000 -1.377) 1.704 2.294 ( 3.071 0.000 1.495) 3.415 2.321 ( -1.483 0.000 -0.817) 1.693 2.350 ( 0.835 0.000 -1.414) 1.642 2.373 ( 0.285 0.000 1.878) 1.900 2.556 ( 5.027 0.000 -3.999) 6.423 2.781 ( 4.627 0.000 2.059) 5.064 2.814 ( -0.793 0.000 -2.167) 2.308 2.931 ( 0.876 0.000 0.861) 1.229 3.027 ( -3.347 0.000 -3.148) 4.594 3.067 ( -4.800 0.000 -1.458) 5.016 3.085 ( 4.087 0.000 -1.638) 4.403 4.677 ( 3.385 0.000 5.812) 6.726 4.715 ( -1.864 0.000 -0.620) 1.964 5.138 ( -2.693 0.000 5.378) 6.014 5.252 ( 1.681 0.000 6.425) 6.641 5.314 ( 4.048 0.000 -1.132) 4.204 5.874 ( 0.162 0.000 -22.899) 22.900 ======================= Grid point 103 (50/88) ======================= q-point: (-0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( -4.911 0.000 6.670) 8.283 0.601 ( -6.207 0.000 3.365) 7.060 0.821 ( 0.655 0.000 0.357) 0.746 0.856 ( -0.430 0.000 10.234) 10.243 0.886 ( 2.360 0.000 2.235) 3.250 1.042 ( -2.004 0.000 -3.685) 4.195 1.222 ( 1.008 0.000 -4.083) 4.206 1.228 ( -4.964 0.000 -4.023) 6.389 1.301 ( 2.003 0.000 -0.190) 2.012 1.357 ( -5.005 0.000 -3.175) 5.927 1.482 ( 4.113 0.000 2.628) 4.881 1.518 ( 1.573 0.000 1.893) 2.461 1.592 ( -11.254 0.000 13.729) 17.752 1.716 ( -0.393 0.000 -4.231) 4.249 1.849 ( -6.796 0.000 3.469) 7.630 1.957 ( -1.545 0.000 0.996) 1.838 2.037 ( -1.773 0.000 4.263) 4.617 2.064 ( 0.249 0.000 -4.117) 4.125 2.128 ( -0.726 0.000 0.915) 1.168 2.301 ( -0.020 0.000 -3.560) 3.560 2.337 ( 2.218 0.000 -5.675) 6.093 2.386 ( 4.066 0.000 -1.201) 4.240 2.387 ( 1.342 0.000 2.982) 3.270 2.622 ( 3.600 0.000 -2.640) 4.464 2.776 ( -2.700 0.000 -3.720) 4.597 2.862 ( 3.021 0.000 -0.220) 3.029 2.910 ( -2.820 0.000 -0.202) 2.827 2.946 ( -2.795 0.000 -3.460) 4.448 3.053 ( 3.312 0.000 2.115) 3.929 3.173 ( 4.036 0.000 3.660) 5.448 4.719 ( 2.277 0.000 -0.576) 2.348 4.825 ( 10.166 0.000 8.172) 13.043 5.118 ( -1.303 0.000 4.149) 4.349 5.311 ( 1.669 0.000 7.306) 7.494 5.368 ( 2.205 0.000 -3.022) 3.741 5.754 ( -4.212 0.000 -22.549) 22.939 ======================= Grid point 104 (51/88) ======================= q-point: (-0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( -3.298 0.000 10.128) 10.651 0.562 ( -1.859 0.000 9.318) 9.501 0.833 ( 0.240 0.000 1.249) 1.271 0.887 ( -0.801 0.000 9.680) 9.713 0.904 ( -0.713 0.000 0.276) 0.765 1.009 ( 0.175 0.000 -5.501) 5.504 1.085 ( -6.197 0.000 -3.908) 7.327 1.248 ( 0.105 0.000 0.912) 0.918 1.277 ( 1.662 0.000 -4.878) 5.153 1.297 ( -5.259 0.000 6.502) 8.362 1.495 ( -2.353 0.000 8.640) 8.955 1.571 ( 1.205 0.000 4.341) 4.506 1.588 ( 5.265 0.000 2.494) 5.825 1.685 ( -1.225 0.000 -2.886) 3.135 1.764 ( -2.407 0.000 1.013) 2.611 1.915 ( -3.558 0.000 0.570) 3.604 1.952 ( -7.969 0.000 2.867) 8.469 2.070 ( 2.739 0.000 -7.560) 8.041 2.114 ( -0.749 0.000 3.777) 3.850 2.289 ( -0.416 0.000 -2.685) 2.717 2.290 ( -2.388 0.000 -4.485) 5.081 2.401 ( -0.234 0.000 -0.352) 0.423 2.534 ( 10.014 0.000 -4.346) 10.917 2.632 ( -4.367 0.000 -1.327) 4.565 2.717 ( 0.484 0.000 -1.330) 1.415 2.856 ( -2.334 0.000 -1.914) 3.019 2.881 ( -0.163 0.000 -0.778) 0.795 2.924 ( 0.230 0.000 -1.176) 1.198 3.145 ( 4.709 0.000 3.423) 5.822 3.250 ( 2.799 0.000 3.236) 4.278 4.776 ( 3.579 0.000 0.352) 3.596 5.082 ( 12.195 0.000 2.670) 12.484 5.129 ( 0.724 0.000 4.489) 4.547 5.356 ( 0.054 0.000 6.116) 6.117 5.362 ( 0.115 0.000 -5.586) 5.587 5.567 ( -6.552 0.000 -14.001) 15.458 ======================= Grid point 105 (52/88) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( 1.309 3.661 9.642) 10.396 0.614 ( -0.987 5.443 10.008) 11.435 0.843 ( -2.201 1.897 2.022) 3.540 0.884 ( -0.162 1.397 1.189) 1.841 0.916 ( -1.249 2.222 0.167) 2.554 1.005 ( -0.565 1.145 -4.625) 4.798 1.102 ( 1.262 5.016 3.589) 6.295 1.256 ( 3.500 1.865 -3.374) 5.207 1.317 ( -3.523 5.705 4.101) 7.860 1.331 ( 3.929 -2.171 4.551) 6.392 1.464 ( -0.822 -4.976 6.889) 8.538 1.537 ( -2.159 0.238 2.192) 3.086 1.654 ( 1.542 -1.008 -2.243) 2.902 1.759 ( 0.412 1.386 1.749) 2.269 1.771 ( -3.331 4.424 1.490) 5.735 1.805 ( -3.726 -0.462 2.970) 4.788 1.888 ( 2.751 0.496 -0.585) 2.856 2.088 ( 2.406 -0.969 -6.923) 7.393 2.153 ( 1.378 1.015 2.468) 3.003 2.251 ( 1.655 0.082 -1.041) 1.957 2.300 ( -0.549 2.300 -3.645) 4.345 2.397 ( 0.014 0.132 -4.404) 4.406 2.501 ( -8.148 0.415 0.547) 8.177 2.631 ( 5.559 -3.859 -3.083) 7.437 2.727 ( -0.621 -2.601 0.304) 2.691 2.762 ( -0.026 -2.364 -0.487) 2.414 2.862 ( 0.260 -0.605 0.014) 0.659 2.938 ( -0.714 1.127 -3.656) 3.892 3.224 ( 2.545 -0.470 3.587) 4.423 3.289 ( 0.977 -0.083 0.845) 1.295 4.780 ( -0.450 -6.798 4.129) 7.966 4.897 ( -0.191 -4.825 0.783) 4.892 5.244 ( -3.406 -2.539 0.609) 4.292 5.342 ( -4.221 4.278 -2.242) 6.414 5.432 ( -2.664 3.424 -2.303) 4.911 5.573 ( 12.950 -2.874 -6.982) 14.990 ======================= Grid point 106 (53/88) ======================= q-point: ( 0.14 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( 2.126 4.686 8.205) 9.685 0.670 ( 3.921 3.995 9.119) 10.701 0.799 ( -2.405 2.344 0.765) 3.444 0.874 ( -1.264 2.811 0.719) 3.164 0.931 ( 2.047 4.266 0.603) 4.769 0.967 ( -0.713 0.041 -6.084) 6.126 1.181 ( 5.431 3.339 2.198) 6.743 1.287 ( -2.288 4.016 6.116) 7.666 1.309 ( 2.697 2.475 -6.609) 7.555 1.394 ( -0.401 -4.446 1.107) 4.599 1.461 ( -0.845 -3.741 5.550) 6.746 1.517 ( -0.538 -0.550 3.212) 3.303 1.658 ( -4.069 -0.094 1.028) 4.198 1.681 ( 0.483 1.873 -1.574) 2.494 1.777 ( 1.320 1.768 4.181) 4.727 1.833 ( 2.980 0.426 2.771) 4.091 1.989 ( 6.081 -0.772 0.993) 6.210 2.102 ( -0.125 -3.193 -1.466) 3.516 2.179 ( 2.008 -0.976 -2.602) 3.428 2.252 ( -0.838 2.100 -3.283) 3.987 2.311 ( -0.987 1.681 -0.639) 2.051 2.355 ( 1.437 2.579 -4.847) 5.675 2.413 ( -1.273 2.110 -0.151) 2.469 2.642 ( -4.483 -2.502 0.234) 5.139 2.716 ( 1.466 -3.008 -1.185) 3.550 2.793 ( 1.688 -0.762 0.547) 1.931 2.859 ( -0.230 -1.523 -0.108) 1.544 2.914 ( -0.277 1.105 -2.243) 2.516 3.258 ( -0.148 -0.764 1.982) 2.129 3.281 ( -1.488 -0.424 -1.985) 2.517 4.737 ( -5.274 -6.557 4.449) 9.518 4.889 ( -0.593 -1.762 0.154) 1.866 5.192 ( -2.969 -2.497 2.066) 4.395 5.276 ( -2.974 3.936 1.649) 5.201 5.364 ( -3.732 4.378 -1.540) 5.955 5.748 ( 9.671 -7.818 -13.439) 18.310 ======================= Grid point 107 (54/88) ======================= q-point: ( 0.29 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 2.281 0.453 4.654) 5.202 0.760 ( -1.327 1.151 0.026) 1.757 0.805 ( 5.536 2.618 6.073) 8.624 0.861 ( -1.182 4.103 2.693) 5.048 0.920 ( 0.716 1.158 -3.620) 3.867 0.994 ( 2.912 3.261 0.314) 4.384 1.189 ( -6.459 -0.146 -5.179) 8.280 1.283 ( -1.497 1.422 -3.421) 3.995 1.347 ( 1.649 -2.976 -6.363) 7.216 1.364 ( 5.102 2.975 7.363) 9.439 1.499 ( 1.153 -0.123 5.174) 5.302 1.517 ( -0.654 -0.697 0.049) 0.957 1.610 ( -0.903 -2.846 3.706) 4.759 1.713 ( 2.758 1.889 -3.970) 5.189 1.838 ( 2.895 2.818 5.676) 6.967 1.913 ( 3.947 -2.050 3.532) 5.679 1.996 ( -6.233 -5.059 3.960) 8.951 2.135 ( 4.865 -0.661 0.450) 4.930 2.198 ( -0.043 0.248 -1.419) 1.441 2.246 ( 3.086 -0.976 -4.819) 5.805 2.266 ( -2.392 2.991 -0.779) 3.908 2.394 ( -0.856 0.519 -0.250) 1.032 2.432 ( 5.590 4.878 -3.707) 8.294 2.536 ( -6.724 0.870 0.838) 6.831 2.711 ( -1.142 -0.369 0.336) 1.246 2.817 ( 0.853 -0.928 0.614) 1.402 2.881 ( 1.818 -1.975 0.495) 2.729 2.912 ( 1.176 0.045 -1.051) 1.577 3.219 ( -3.254 -1.040 -5.129) 6.162 3.236 ( -3.245 -1.251 0.476) 3.510 4.662 ( -4.035 -3.427 3.264) 6.219 4.854 ( -3.760 -3.199 0.461) 4.958 5.161 ( -1.519 -0.423 3.422) 3.768 5.229 ( -2.751 2.067 2.762) 4.412 5.309 ( -1.762 4.682 0.025) 5.003 5.825 ( 5.600 -9.355 -16.906) 20.117 ======================= Grid point 108 (55/88) ======================= q-point: ( 0.43 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( -2.020 0.776 1.708) 2.757 0.768 ( 1.269 -0.367 0.990) 1.651 0.821 ( -1.536 2.655 -3.010) 4.298 0.865 ( 0.222 2.985 4.680) 5.555 0.986 ( -6.690 0.024 -3.199) 7.415 1.043 ( 1.968 0.238 1.279) 2.359 1.057 ( 4.569 1.242 2.968) 5.588 1.245 ( -0.538 2.728 -3.563) 4.520 1.312 ( -0.217 -3.982 -6.949) 8.012 1.425 ( -3.283 -2.328 -0.355) 4.040 1.506 ( -0.336 1.765 3.607) 4.030 1.599 ( -1.109 -4.239 5.482) 7.018 1.629 ( 7.853 0.348 -0.803) 7.901 1.752 ( 4.174 3.009 -4.131) 6.599 1.909 ( -1.630 3.328 4.167) 5.577 1.910 ( 0.639 -2.911 5.275) 6.059 1.986 ( 1.740 -3.457 1.119) 4.029 2.179 ( -3.912 -1.497 2.182) 4.723 2.197 ( -2.679 3.565 -0.233) 4.466 2.213 ( 1.938 -0.288 0.933) 2.170 2.282 ( 1.690 -2.149 -3.243) 4.242 2.348 ( -3.182 -0.649 0.155) 3.251 2.446 ( -2.349 4.170 1.901) 5.149 2.522 ( 4.952 3.929 -4.151) 7.562 2.718 ( 1.877 0.736 2.316) 3.071 2.834 ( 0.973 -0.206 -0.270) 1.030 2.892 ( -0.205 -1.364 0.787) 1.588 2.970 ( 4.474 -1.154 0.313) 4.631 3.126 ( -4.198 -1.530 -6.994) 8.299 3.155 ( -5.152 -1.335 -1.409) 5.506 4.626 ( -1.106 -1.647 3.389) 3.927 4.768 ( -4.836 -1.922 -0.450) 5.224 5.161 ( -0.175 -0.553 5.100) 5.133 5.212 ( -0.906 1.506 3.447) 3.869 5.298 ( 0.624 2.955 0.350) 3.040 5.836 ( 3.233 -8.477 -18.576) 20.674 ======================= Grid point 109 (56/88) ======================= q-point: (-0.43 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( -4.678 2.503 2.979) 6.085 0.773 ( -9.703 0.572 -4.789) 10.836 0.793 ( 0.790 -0.376 2.500) 2.649 0.815 ( 0.351 0.939 0.098) 1.007 0.898 ( 1.050 4.502 5.850) 7.456 1.055 ( -1.258 -2.644 1.106) 3.130 1.187 ( 4.573 -0.476 -0.602) 4.637 1.242 ( 1.245 3.122 -3.391) 4.774 1.323 ( 0.825 -4.015 -0.959) 4.210 1.338 ( -0.192 -1.797 -5.125) 5.435 1.522 ( 0.282 2.201 4.040) 4.609 1.536 ( -5.814 -0.082 4.165) 7.152 1.712 ( 1.750 -0.397 -3.402) 3.846 1.807 ( -3.367 4.942 1.069) 6.075 1.879 ( -1.651 -1.568 4.390) 4.945 1.968 ( -1.622 -2.325 0.013) 2.835 1.997 ( 4.219 -1.622 2.207) 5.031 2.086 ( -3.235 1.040 3.794) 5.093 2.149 ( -2.090 2.758 -2.079) 4.037 2.245 ( -0.102 -4.313 -0.614) 4.358 2.300 ( 2.298 0.526 0.259) 2.371 2.327 ( -0.117 -1.266 -0.161) 1.281 2.434 ( -0.216 3.403 0.971) 3.546 2.581 ( 3.190 1.784 -3.119) 4.805 2.779 ( 2.625 -0.155 2.275) 3.478 2.848 ( 0.943 2.636 -2.449) 3.720 2.897 ( 0.405 -3.175 1.278) 3.446 3.021 ( -3.862 -0.795 -4.213) 5.770 3.048 ( -1.072 -1.364 -1.371) 2.211 3.072 ( 1.877 -1.038 -0.311) 2.167 4.646 ( 1.245 -2.004 4.798) 5.347 4.708 ( -0.735 -0.767 -0.657) 1.249 5.180 ( -0.386 2.368 5.381) 5.892 5.224 ( 1.367 -1.403 3.403) 3.927 5.334 ( 2.813 1.383 0.016) 3.135 5.803 ( 0.934 -6.357 -19.533) 20.563 ======================= Grid point 110 (57/88) ======================= q-point: (-0.29 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.583 ( -6.171 0.185 3.127) 6.921 0.631 ( -4.568 4.128 4.847) 7.836 0.825 ( 0.728 0.409 2.658) 2.786 0.839 ( 1.291 -0.310 4.793) 4.973 0.946 ( 1.224 4.576 5.212) 7.043 1.020 ( -1.786 -2.042 -2.001) 3.371 1.206 ( -0.029 -1.871 -3.577) 4.037 1.234 ( -2.545 -2.034 -6.502) 7.272 1.271 ( 0.759 2.303 -1.144) 2.681 1.423 ( -2.970 2.799 1.318) 4.289 1.475 ( 5.340 -0.270 2.453) 5.883 1.554 ( 1.454 2.944 1.896) 3.792 1.640 ( -12.080 4.481 10.226) 16.449 1.730 ( 0.219 1.720 -3.820) 4.195 1.825 ( -4.902 -2.024 1.244) 5.447 1.930 ( -1.409 -2.586 0.482) 2.985 2.058 ( -2.742 1.541 3.924) 5.029 2.081 ( 0.443 1.179 -1.448) 1.919 2.113 ( -1.273 -1.055 1.313) 2.111 2.260 ( 2.499 -3.290 -3.772) 5.595 2.312 ( 1.359 -1.706 -3.314) 3.968 2.356 ( 2.112 -0.661 0.497) 2.268 2.443 ( 1.562 2.655 -0.334) 3.098 2.622 ( 2.552 -0.212 -2.127) 3.329 2.793 ( -2.013 0.861 -2.541) 3.354 2.828 ( -2.697 -2.534 0.772) 3.780 2.894 ( -0.213 -1.049 -3.235) 3.408 2.952 ( -1.239 -0.030 -2.520) 2.808 3.056 ( 3.564 0.141 2.198) 4.190 3.158 ( 4.227 -1.021 3.724) 5.725 4.688 ( 2.228 -3.123 1.621) 4.164 4.755 ( 4.309 -3.223 4.484) 7.004 5.211 ( 3.186 5.268 1.853) 6.429 5.273 ( 1.278 -3.325 6.614) 7.512 5.382 ( 2.556 1.561 -2.271) 3.759 5.713 ( -2.993 -3.540 -18.919) 19.478 ======================= Grid point 111 (58/88) ======================= q-point: (-0.14 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( -0.884 0.875 8.572) 8.661 0.601 ( -1.905 4.725 8.789) 10.159 0.843 ( 0.543 0.907 1.370) 1.731 0.880 ( 0.079 0.148 6.804) 6.806 0.947 ( -2.143 2.520 1.433) 3.605 1.009 ( 0.918 0.720 -1.317) 1.759 1.136 ( -3.637 2.968 -5.055) 6.898 1.230 ( 1.217 -1.894 -2.643) 3.472 1.260 ( 1.179 2.701 0.471) 2.985 1.384 ( -2.712 3.131 0.748) 4.209 1.479 ( -7.565 0.571 13.674) 15.638 1.555 ( 0.150 -0.027 0.901) 0.914 1.610 ( 3.977 1.276 0.826) 4.258 1.739 ( 1.699 4.245 -1.377) 4.775 1.764 ( -1.047 0.049 -0.029) 1.048 1.887 ( -3.802 -2.088 1.153) 4.488 1.959 ( -7.724 -0.098 2.023) 7.985 2.076 ( 1.482 0.679 -5.601) 5.833 2.121 ( 0.362 1.110 3.964) 4.133 2.249 ( -0.655 -1.539 -2.565) 3.062 2.326 ( 0.014 0.370 -4.007) 4.024 2.393 ( 1.291 -1.058 0.218) 1.683 2.518 ( 7.320 -1.121 -4.585) 8.710 2.636 ( -3.289 -0.316 -1.277) 3.543 2.710 ( -1.427 -0.678 -1.714) 2.331 2.798 ( -1.853 -4.061 0.202) 4.469 2.866 ( -0.818 -0.230 -1.730) 1.928 2.951 ( 0.742 0.641 -2.567) 2.748 3.146 ( 4.308 -0.126 3.613) 5.624 3.241 ( 3.140 -0.398 3.645) 4.828 4.742 ( 2.651 -3.956 1.683) 5.051 4.855 ( 3.716 -7.734 4.620) 9.745 5.288 ( -0.640 -4.330 2.263) 4.927 5.342 ( 9.193 5.821 1.340) 10.964 5.399 ( 0.162 3.252 -3.404) 4.710 5.560 ( -6.094 -0.474 -12.688) 14.084 ======================= Grid point 112 (59/88) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( 3.132 2.189 8.122) 8.976 0.732 ( 0.552 5.016 6.722) 8.406 0.884 ( -0.807 1.426 2.592) 3.067 0.931 ( 1.681 1.811 2.280) 3.362 0.958 ( 0.265 3.313 0.860) 3.433 1.046 ( -1.314 2.795 -2.188) 3.785 1.176 ( 2.613 -0.901 0.855) 2.893 1.232 ( 3.194 -3.129 1.073) 4.598 1.361 ( -0.527 4.060 -4.831) 6.333 1.369 ( 1.131 -0.853 -0.158) 1.426 1.489 ( -5.773 8.551 9.489) 14.017 1.546 ( -3.083 0.217 1.094) 3.279 1.629 ( 2.295 -0.701 0.411) 2.434 1.729 ( -2.311 -1.966 3.299) 4.482 1.806 ( -4.904 0.103 4.891) 6.927 1.849 ( 1.344 -0.159 -0.075) 1.356 1.959 ( 1.095 6.714 -0.284) 6.808 2.072 ( -0.696 -0.391 -4.273) 4.347 2.157 ( -0.269 -0.360 1.170) 1.254 2.261 ( 4.003 0.319 -0.063) 4.016 2.326 ( -0.485 -2.474 -0.914) 2.681 2.357 ( 2.857 -0.723 -4.920) 5.735 2.514 ( -5.415 -0.335 -1.985) 5.777 2.534 ( 2.977 -4.192 -2.401) 5.675 2.685 ( -0.649 -0.876 -1.157) 1.590 2.717 ( 2.073 -1.941 -0.852) 2.965 2.853 ( -1.054 -0.454 -0.371) 1.206 2.947 ( 0.545 -0.036 -4.516) 4.548 3.218 ( 2.405 -0.034 4.625) 5.213 3.291 ( 0.261 0.222 2.030) 2.058 4.649 ( -1.950 -4.563 5.583) 7.470 4.838 ( 2.858 -2.054 -2.796) 4.495 5.174 ( -2.202 -2.905 2.713) 4.544 5.393 ( -0.373 -0.073 -5.701) 5.714 5.483 ( -1.659 1.594 -2.156) 3.153 5.530 ( 3.235 -0.753 -4.203) 5.357 ======================= Grid point 113 (60/88) ======================= q-point: ( 0.14 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( 1.132 1.814 5.799) 6.180 0.780 ( 2.100 4.552 4.269) 6.584 0.868 ( -1.637 3.364 1.618) 4.075 0.942 ( -0.507 2.644 0.401) 2.722 0.975 ( 0.477 2.722 -2.456) 3.697 1.027 ( 0.187 4.261 1.718) 4.598 1.225 ( 2.927 -0.295 -2.789) 4.053 1.295 ( 0.021 -4.372 2.208) 4.898 1.354 ( -1.446 -0.126 -4.515) 4.743 1.364 ( 3.438 -0.611 -4.993) 6.093 1.448 ( -2.115 7.928 9.572) 12.607 1.498 ( -2.229 -0.986 3.542) 4.299 1.660 ( -3.423 0.612 2.600) 4.342 1.698 ( 1.395 -0.077 1.933) 2.385 1.799 ( 1.549 -0.379 5.726) 5.944 1.856 ( 0.206 0.845 -0.740) 1.142 1.991 ( -0.378 1.530 2.517) 2.970 2.045 ( 1.029 -2.269 -0.910) 2.653 2.157 ( 0.865 -0.361 -1.835) 2.061 2.289 ( -1.364 1.138 -3.643) 4.053 2.304 ( -1.291 -3.164 -0.245) 3.426 2.419 ( 6.517 3.574 -5.646) 9.334 2.446 ( -0.995 1.400 0.463) 1.779 2.596 ( 2.437 -2.803 0.622) 3.766 2.661 ( 0.188 -1.121 -1.973) 2.277 2.764 ( 2.013 -1.880 0.087) 2.756 2.825 ( -1.634 -1.493 -0.229) 2.225 2.934 ( -0.030 0.653 -4.065) 4.117 3.250 ( -0.658 0.006 3.144) 3.212 3.269 ( -2.902 -0.635 -0.611) 3.033 4.622 ( -2.994 -4.193 5.077) 7.233 4.842 ( -0.844 -2.305 -4.013) 4.704 5.158 ( -0.638 -0.541 3.911) 3.999 5.351 ( -2.835 3.010 -1.003) 4.255 5.435 ( -2.634 2.133 -0.597) 3.441 5.570 ( 3.447 -8.148 -8.994) 12.616 ======================= Grid point 114 (61/88) ======================= q-point: ( 0.29 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 0.398 1.037 3.127) 3.319 0.801 ( -1.047 2.412 0.506) 2.677 0.860 ( 0.509 1.393 -1.925) 2.430 0.950 ( -0.788 3.459 -2.348) 4.254 0.957 ( 1.680 3.433 3.886) 5.450 1.050 ( 0.482 2.538 3.059) 4.004 1.197 ( -5.296 1.104 -6.765) 8.663 1.240 ( -1.801 -4.410 -4.842) 6.792 1.329 ( -0.864 -0.262 -1.163) 1.472 1.411 ( -0.220 -3.118 0.640) 3.191 1.478 ( 0.258 0.781 7.084) 7.132 1.517 ( 4.301 2.507 0.994) 5.076 1.601 ( -1.758 2.104 3.815) 4.698 1.751 ( 3.040 1.189 -2.258) 3.969 1.849 ( 0.417 -1.960 6.387) 6.694 1.876 ( 1.761 -1.875 0.668) 2.658 1.951 ( -1.783 1.113 3.875) 4.408 2.122 ( 4.645 -0.533 -0.615) 4.716 2.169 ( 1.034 -1.782 -2.232) 3.037 2.256 ( -0.932 0.115 -1.608) 1.862 2.267 ( -1.202 -1.685 -0.629) 2.163 2.433 ( -1.673 2.703 -0.873) 3.297 2.523 ( 5.965 4.303 -3.035) 7.957 2.587 ( -2.444 3.369 1.103) 4.305 2.697 ( 1.856 -1.252 1.769) 2.853 2.779 ( -0.009 -2.186 0.817) 2.334 2.823 ( 2.314 -3.469 -1.094) 4.311 2.922 ( 0.300 0.671 -2.853) 2.946 3.189 ( -4.767 -1.742 -3.060) 5.926 3.219 ( -3.376 -0.149 0.432) 3.407 4.592 ( -1.729 -2.818 3.695) 4.958 4.793 ( -2.660 -2.342 -2.969) 4.623 5.173 ( 0.048 1.863 3.565) 4.023 5.277 ( -4.336 2.222 2.152) 5.327 5.389 ( -2.868 2.655 0.266) 3.917 5.598 ( 4.292 -11.305 -11.601) 16.757 ======================= Grid point 115 (62/88) ======================= q-point: ( 0.43 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( -1.134 0.456 0.954) 1.550 0.791 ( -0.226 2.267 1.397) 2.672 0.843 ( -0.290 -0.680 -4.951) 5.006 0.936 ( -0.610 3.465 -2.014) 4.054 0.991 ( -2.361 -0.297 0.470) 2.425 1.066 ( -3.870 3.422 3.484) 6.232 1.090 ( 3.088 1.421 -1.078) 3.566 1.199 ( -0.195 -5.578 -4.500) 7.169 1.313 ( 0.016 1.501 -1.930) 2.445 1.341 ( -4.811 -4.553 -1.249) 6.740 1.511 ( -0.477 -0.573 7.321) 7.359 1.573 ( 0.537 1.285 3.259) 3.544 1.654 ( 4.386 0.839 -0.889) 4.553 1.804 ( 4.331 0.915 -2.102) 4.901 1.852 ( -0.746 0.294 2.460) 2.587 1.907 ( 1.152 -3.379 0.279) 3.581 1.990 ( 2.991 2.360 4.656) 6.017 2.134 ( -2.414 -1.963 1.287) 3.367 2.197 ( 0.363 -1.384 -1.501) 2.074 2.228 ( -0.653 -0.157 1.043) 1.241 2.283 ( 2.049 1.353 -1.261) 2.761 2.366 ( -4.443 1.968 -1.641) 5.129 2.535 ( -2.668 4.384 2.437) 5.681 2.600 ( 2.555 3.398 -2.411) 4.888 2.735 ( 1.637 0.733 3.838) 4.236 2.786 ( 0.414 -3.567 1.275) 3.811 2.883 ( 3.174 -0.789 -1.022) 3.426 2.933 ( 2.910 -1.563 -1.961) 3.842 3.085 ( -4.745 -2.164 -4.547) 6.919 3.141 ( -4.559 0.089 -1.864) 4.926 4.594 ( 0.407 -1.295 3.248) 3.520 4.731 ( -3.049 -1.464 -1.707) 3.788 5.162 ( -1.345 1.240 1.071) 2.119 5.255 ( -0.432 2.146 4.343) 4.863 5.338 ( -1.611 0.342 -0.363) 1.686 5.636 ( 4.349 -9.365 -11.393) 15.376 ======================= Grid point 116 (63/88) ======================= q-point: (-0.43 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( -5.013 -0.474 0.679) 5.081 0.790 ( -1.969 1.719 -0.250) 2.626 0.807 ( -1.828 0.451 -2.043) 2.778 0.868 ( -1.638 4.601 -1.494) 5.107 0.966 ( 0.415 -0.568 -0.167) 0.723 1.051 ( -0.973 4.076 6.433) 7.678 1.133 ( 1.352 -4.175 -3.994) 5.934 1.227 ( 0.556 -3.337 0.348) 3.401 1.293 ( 2.390 -0.356 -1.638) 2.919 1.324 ( 3.139 0.244 -2.082) 3.774 1.518 ( -2.073 -0.655 7.947) 8.239 1.582 ( 0.075 2.373 1.341) 2.727 1.699 ( 1.540 -1.579 -1.430) 2.628 1.823 ( -0.894 -1.736 -1.166) 2.274 1.874 ( 0.730 -0.210 -4.570) 4.633 1.935 ( 0.026 1.649 2.360) 2.880 2.038 ( -0.787 3.193 3.087) 4.510 2.092 ( -0.492 -0.212 6.004) 6.028 2.146 ( -4.544 -2.339 1.391) 5.296 2.225 ( -0.050 1.503 -4.412) 4.661 2.301 ( -0.848 -0.705 -0.506) 1.213 2.319 ( 0.961 0.844 0.130) 1.286 2.509 ( -1.257 3.932 2.005) 4.589 2.615 ( 0.198 1.432 -1.368) 1.991 2.766 ( 0.105 -1.410 2.793) 3.130 2.810 ( 1.013 -4.481 1.074) 4.718 2.902 ( 0.573 1.982 -2.306) 3.094 2.989 ( -3.116 -1.906 -5.401) 6.520 3.023 ( 4.737 -0.893 1.305) 4.994 3.063 ( -1.609 0.203 -1.620) 2.292 4.620 ( 0.516 -0.453 3.725) 3.788 4.688 ( -0.318 -1.022 -1.455) 1.806 5.166 ( 0.900 -1.268 3.196) 3.555 5.243 ( -0.683 0.581 -1.115) 1.431 5.364 ( 3.259 1.644 1.806) 4.073 5.658 ( 2.607 -6.570 -11.700) 13.669 ======================= Grid point 117 (64/88) ======================= q-point: (-0.29 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( -5.692 -0.024 1.357) 5.852 0.728 ( -2.945 4.218 3.791) 6.390 0.829 ( 1.544 -0.222 4.520) 4.781 0.867 ( 0.645 3.486 0.293) 3.557 0.966 ( -0.163 -2.380 -1.651) 2.901 1.064 ( -0.406 5.081 5.878) 7.780 1.138 ( 0.138 -3.405 -1.575) 3.754 1.213 ( 0.378 -0.039 -3.729) 3.748 1.312 ( 0.812 1.055 -1.197) 1.790 1.447 ( 6.812 -3.526 1.431) 7.803 1.478 ( -4.348 3.281 3.271) 6.353 1.618 ( 2.955 2.755 0.540) 4.076 1.709 ( -1.389 0.582 2.319) 2.765 1.772 ( -3.719 -0.835 -3.760) 5.354 1.834 ( -4.080 6.777 1.888) 8.132 1.872 ( -1.984 -2.134 0.117) 2.917 2.052 ( -4.506 -1.833 2.263) 5.365 2.083 ( 0.654 -1.899 0.410) 2.050 2.129 ( 0.887 2.447 4.948) 5.591 2.217 ( 1.818 -0.437 -5.300) 5.620 2.279 ( -0.801 -1.542 -2.261) 2.851 2.341 ( 0.914 -0.744 0.677) 1.359 2.495 ( -0.988 2.307 0.993) 2.699 2.611 ( 0.196 -0.816 -0.701) 1.093 2.761 ( -1.610 -2.304 1.446) 3.161 2.792 ( -3.223 -2.215 -1.509) 4.192 2.892 ( -0.423 0.948 -4.397) 4.518 2.940 ( -0.009 -0.867 -2.583) 2.725 3.053 ( 2.794 -0.352 1.223) 3.070 3.149 ( 5.507 0.173 3.333) 6.440 4.637 ( 0.198 -1.060 3.317) 3.488 4.711 ( 2.772 -1.754 -0.589) 3.332 5.196 ( 0.173 -3.337 3.815) 5.071 5.265 ( 4.093 0.279 -0.982) 4.218 5.435 ( 3.864 3.184 -0.563) 5.038 5.632 ( -0.653 -3.805 -11.659) 12.282 ======================= Grid point 118 (65/88) ======================= q-point: (-0.14 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( 1.465 0.876 7.840) 8.024 0.711 ( -1.080 4.787 6.226) 7.927 0.873 ( 0.476 0.894 4.827) 4.932 0.892 ( 1.873 2.121 1.988) 3.458 0.954 ( -0.477 -0.738 0.095) 0.884 1.072 ( -0.972 4.495 2.355) 5.167 1.133 ( 0.785 -4.139 -0.037) 4.213 1.210 ( 0.779 0.075 -3.946) 4.023 1.335 ( 1.831 0.771 0.431) 2.033 1.409 ( -3.337 5.844 -0.287) 6.736 1.533 ( 1.735 -1.712 1.074) 2.664 1.603 ( -6.139 4.657 3.167) 8.331 1.632 ( -3.721 2.594 4.107) 6.119 1.752 ( -0.047 -0.819 -0.068) 0.823 1.822 ( 0.391 0.220 1.774) 1.830 1.861 ( 0.347 1.970 -0.924) 2.204 1.966 ( -3.723 1.986 1.440) 4.459 2.092 ( 0.503 0.349 -3.608) 3.660 2.150 ( -0.144 1.140 4.063) 4.223 2.220 ( 0.137 -1.607 -1.370) 2.116 2.298 ( 4.178 -2.311 -5.119) 7.000 2.349 ( -0.481 -3.086 1.120) 3.318 2.493 ( 1.284 -1.280 -1.438) 2.314 2.614 ( -1.083 -1.333 -0.454) 1.777 2.693 ( -3.565 -0.690 -3.360) 4.947 2.737 ( -2.040 -1.851 -0.308) 2.772 2.870 ( -0.544 0.357 -1.853) 1.964 2.946 ( 1.237 -0.710 -3.681) 3.947 3.137 ( 4.341 -0.588 4.209) 6.075 3.246 ( 3.401 0.640 3.491) 4.916 4.651 ( -0.526 -3.145 4.593) 5.591 4.774 ( 4.338 -2.125 -1.419) 5.035 5.199 ( -1.337 -3.723 2.967) 4.945 5.357 ( 5.517 -1.075 -2.186) 6.031 5.488 ( 2.419 3.307 -2.369) 4.733 5.553 ( -3.022 -0.313 -8.720) 9.235 ======================= Grid point 119 (66/88) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( 3.436 -0.000 7.436) 8.192 0.793 ( 1.181 -0.000 5.969) 6.085 0.882 ( 0.697 0.000 -0.197) 0.724 0.962 ( -0.061 0.000 4.158) 4.159 1.024 ( 2.718 0.000 -1.227) 2.982 1.101 ( 2.384 -0.000 2.085) 3.167 1.107 ( 0.076 0.000 4.054) 4.054 1.177 ( 1.304 0.000 1.123) 1.721 1.379 ( 0.526 0.000 -3.720) 3.757 1.427 ( -4.380 0.000 -8.537) 9.595 1.519 ( -2.399 0.000 1.188) 2.676 1.586 ( 4.039 -0.000 0.016) 4.039 1.705 ( -2.600 -0.000 2.454) 3.575 1.719 ( -1.430 -0.000 8.650) 8.768 1.736 ( -6.849 0.000 7.834) 10.406 1.844 ( 0.975 -0.000 2.585) 2.763 2.030 ( -2.590 0.000 -3.681) 4.501 2.085 ( -3.201 -0.000 1.088) 3.381 2.194 ( 1.510 -0.000 1.613) 2.209 2.204 ( 2.310 0.000 -3.244) 3.982 2.293 ( 2.168 0.000 0.904) 2.349 2.362 ( 7.545 0.000 -7.015) 10.303 2.458 ( 0.109 0.000 0.876) 0.883 2.530 ( -4.821 -0.000 -4.607) 6.668 2.681 ( 3.559 -0.000 -1.079) 3.719 2.692 ( -1.129 0.000 -1.882) 2.194 2.847 ( -1.607 0.000 -0.476) 1.676 2.945 ( 1.066 0.000 -4.598) 4.720 3.219 ( 2.595 0.000 5.131) 5.750 3.294 ( -0.292 -0.000 2.456) 2.474 4.603 ( -2.255 0.000 4.971) 5.459 4.814 ( 3.115 -0.000 -4.341) 5.343 5.144 ( -1.201 0.000 3.402) 3.607 5.380 ( 1.574 0.000 -6.191) 6.388 5.510 ( -0.111 0.000 -2.162) 2.165 5.519 ( -2.233 0.000 -2.809) 3.589 ======================= Grid point 121 (67/88) ======================= q-point: ( 0.14 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( 1.068 -0.000 4.996) 5.109 0.834 ( 0.424 0.000 4.455) 4.475 0.885 ( 0.295 0.000 -3.973) 3.984 0.979 ( 0.419 0.000 2.835) 2.865 1.025 ( -0.962 0.000 -1.625) 1.888 1.105 ( -1.003 -0.000 -0.553) 1.145 1.192 ( 4.991 0.000 5.634) 7.526 1.219 ( 0.134 -0.000 2.851) 2.854 1.337 ( -3.293 0.000 -6.522) 7.307 1.380 ( 2.523 0.000 -8.004) 8.392 1.477 ( -1.297 0.000 2.751) 3.042 1.584 ( -6.042 -0.000 5.163) 7.948 1.669 ( -2.416 0.000 3.689) 4.410 1.696 ( 2.615 0.000 2.331) 3.503 1.771 ( 1.632 0.000 8.770) 8.921 1.856 ( -0.905 0.000 -1.339) 1.616 2.019 ( -4.041 0.000 2.756) 4.891 2.021 ( 3.791 0.000 -1.842) 4.215 2.182 ( -1.478 -0.000 -2.002) 2.489 2.223 ( 0.264 0.000 2.569) 2.582 2.304 ( -1.672 0.000 -4.569) 4.866 2.451 ( 3.196 0.000 -3.296) 4.591 2.511 ( 4.126 0.000 -1.394) 4.355 2.518 ( 7.086 -0.000 -0.750) 7.126 2.663 ( -1.234 -0.000 -1.795) 2.178 2.737 ( 2.225 0.000 -0.465) 2.274 2.809 ( -2.400 -0.000 0.043) 2.401 2.940 ( 0.403 0.000 -4.697) 4.714 3.253 ( -0.794 0.000 3.460) 3.550 3.261 ( -3.828 -0.000 0.269) 3.837 4.578 ( -2.400 0.000 4.683) 5.262 4.815 ( -0.713 -0.000 -5.320) 5.368 5.159 ( 1.218 -0.000 4.724) 4.878 5.395 ( 3.110 0.000 -4.938) 5.836 5.433 ( -5.968 -0.000 -1.400) 6.130 5.485 ( -2.171 0.000 -3.068) 3.759 ======================= Grid point 123 (68/88) ======================= q-point: ( 0.29 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( 0.098 0.000 3.353) 3.355 0.834 ( -1.342 0.000 2.139) 2.525 0.860 ( -0.479 0.000 -7.688) 7.703 0.995 ( -1.603 0.000 2.861) 3.279 1.000 ( 0.823 0.000 -2.203) 2.352 1.101 ( 0.381 -0.000 2.496) 2.525 1.181 ( -3.834 -0.000 -3.642) 5.288 1.219 ( -3.152 0.000 -7.573) 8.203 1.289 ( -0.095 0.000 7.083) 7.083 1.362 ( -3.955 0.000 -1.563) 4.253 1.499 ( 1.520 0.000 4.051) 4.327 1.551 ( 1.926 0.000 2.055) 2.816 1.643 ( -1.750 0.000 1.769) 2.489 1.771 ( 4.944 0.000 -2.466) 5.525 1.819 ( 0.730 0.000 8.038) 8.071 1.839 ( 0.297 0.000 -1.160) 1.197 1.977 ( -1.710 0.000 3.480) 3.877 2.114 ( 5.718 0.000 -1.202) 5.843 2.152 ( -1.350 -0.000 -1.180) 1.793 2.223 ( -0.962 0.000 2.300) 2.493 2.272 ( 0.719 0.000 -2.909) 2.997 2.464 ( -0.910 0.000 -2.449) 2.613 2.592 ( 4.115 0.000 -0.797) 4.192 2.632 ( -1.538 -0.000 0.965) 1.815 2.665 ( 7.101 0.000 1.886) 7.348 2.752 ( -0.462 0.000 0.867) 0.982 2.775 ( -0.043 -0.000 -1.656) 1.656 2.930 ( 0.370 0.000 -3.955) 3.973 3.168 ( -5.492 0.000 -2.517) 6.041 3.220 ( -3.441 0.000 0.769) 3.526 4.561 ( -0.813 0.000 3.593) 3.684 4.768 ( -2.104 0.000 -3.873) 4.408 5.211 ( 2.093 -0.000 4.315) 4.795 5.310 ( -6.438 0.000 0.449) 6.453 5.406 ( -4.688 0.000 -3.712) 5.979 5.455 ( 5.087 0.000 -4.669) 6.904 ======================= Grid point 125 (69/88) ======================= q-point: ( 0.43 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( -1.864 0.000 1.316) 2.281 0.825 ( 0.243 -0.000 -7.873) 7.877 0.825 ( -0.359 0.000 2.172) 2.202 0.965 ( -1.394 0.000 -0.366) 1.442 1.015 ( 0.891 0.000 -2.418) 2.577 1.066 ( -5.296 -0.000 -7.272) 8.996 1.133 ( 1.113 0.000 4.560) 4.693 1.148 ( -1.875 -0.000 -0.886) 2.074 1.285 ( -3.141 0.000 0.751) 3.229 1.301 ( -0.114 0.000 2.267) 2.270 1.527 ( -1.346 0.000 6.662) 6.797 1.607 ( 2.990 -0.000 -0.735) 3.079 1.624 ( -0.566 0.000 1.738) 1.828 1.824 ( 1.959 0.000 -5.627) 5.959 1.857 ( 0.335 0.000 2.615) 2.636 1.881 ( 4.610 0.000 0.547) 4.642 2.004 ( 3.144 0.000 5.993) 6.768 2.120 ( -2.208 0.000 0.932) 2.397 2.174 ( 0.064 0.000 -0.518) 0.522 2.227 ( 1.277 0.000 0.313) 1.314 2.299 ( 2.306 0.000 -0.803) 2.442 2.391 ( -5.500 0.000 -2.528) 6.053 2.600 ( -2.307 -0.000 2.677) 3.534 2.637 ( 1.029 0.000 -0.629) 1.206 2.738 ( -1.144 0.000 1.524) 1.906 2.740 ( 0.497 0.000 3.841) 3.873 2.857 ( 8.512 0.000 -1.444) 8.634 2.924 ( 0.388 0.000 -2.847) 2.874 3.059 ( -4.707 0.000 -4.230) 6.328 3.145 ( -4.232 0.000 -1.751) 4.580 4.580 ( 1.291 0.000 3.135) 3.391 4.715 ( -2.428 0.000 -2.084) 3.200 5.193 ( -3.270 0.000 -1.114) 3.455 5.299 ( 2.922 -0.000 5.772) 6.469 5.303 ( -4.363 0.000 -4.421) 6.212 5.530 ( 4.853 0.000 -5.107) 7.045 ======================= Grid point 127 (70/88) ======================= q-point: (-0.43 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( -5.237 0.000 -0.677) 5.280 0.810 ( 0.299 0.000 -2.770) 2.786 0.815 ( -2.118 0.000 0.694) 2.229 0.946 ( -0.285 0.000 -1.866) 1.887 0.973 ( -1.813 0.000 -0.672) 1.934 1.004 ( -0.439 -0.000 -4.472) 4.493 1.169 ( 2.960 0.000 4.340) 5.253 1.189 ( 3.077 -0.000 1.572) 3.456 1.264 ( 0.773 0.000 1.930) 2.079 1.314 ( 1.232 0.000 -1.758) 2.147 1.514 ( -2.050 0.000 7.937) 8.197 1.633 ( 0.890 -0.000 0.890) 1.259 1.645 ( 1.666 0.000 -1.440) 2.202 1.819 ( 0.030 0.000 -6.299) 6.299 1.859 ( 0.013 -0.000 -0.898) 0.898 1.971 ( 4.526 0.000 0.033) 4.526 2.062 ( -4.708 -0.000 5.022) 6.884 2.105 ( 3.301 0.000 5.276) 6.223 2.113 ( -6.435 -0.000 0.868) 6.493 2.241 ( 0.272 0.000 -2.764) 2.777 2.295 ( -2.952 0.000 -1.981) 3.555 2.330 ( 0.938 0.000 0.096) 0.943 2.568 ( -2.606 -0.000 3.079) 4.033 2.628 ( -1.648 0.000 0.339) 1.682 2.740 ( 1.087 0.000 0.552) 1.219 2.752 ( -0.512 -0.000 2.171) 2.231 2.922 ( 0.587 0.000 -2.250) 2.325 2.967 ( -2.568 0.000 -5.342) 5.927 3.014 ( 7.274 0.000 2.732) 7.770 3.068 ( -2.746 0.000 -3.093) 4.137 4.619 ( 1.124 0.000 3.448) 3.627 4.675 ( -0.681 -0.000 -1.922) 2.039 5.157 ( -0.722 0.000 0.869) 1.130 5.237 ( -0.654 0.000 -3.389) 3.451 5.387 ( 4.678 0.000 2.911) 5.510 5.582 ( 3.071 0.000 -6.878) 7.532 ======================= Grid point 129 (71/88) ======================= q-point: (-0.29 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( -4.992 0.000 1.242) 5.144 0.775 ( -2.135 0.000 2.590) 3.357 0.821 ( 1.037 -0.000 2.756) 2.945 0.940 ( 0.357 0.000 -1.709) 1.746 0.981 ( -0.350 0.000 -2.507) 2.531 0.984 ( 1.182 -0.000 4.180) 4.344 1.206 ( -0.414 -0.000 -2.400) 2.436 1.209 ( -2.067 0.000 2.841) 3.514 1.332 ( 1.757 -0.000 0.078) 1.759 1.357 ( 6.762 -0.000 4.018) 7.866 1.525 ( -0.265 0.000 3.953) 3.961 1.654 ( -0.535 -0.000 -2.861) 2.910 1.687 ( 5.060 0.000 0.673) 5.105 1.772 ( -2.168 0.000 -5.564) 5.972 1.849 ( -1.236 0.000 -1.199) 1.722 1.977 ( -4.323 -0.000 3.988) 5.882 1.983 ( -5.488 0.000 2.332) 5.963 2.050 ( 1.839 -0.000 1.255) 2.226 2.161 ( 0.319 0.000 4.869) 4.879 2.219 ( -0.166 -0.000 -5.932) 5.935 2.259 ( -1.022 0.000 -1.711) 1.993 2.331 ( -0.923 0.000 1.071) 1.414 2.524 ( -3.314 0.000 2.456) 4.125 2.599 ( -1.215 0.000 0.431) 1.289 2.740 ( -1.258 0.000 0.835) 1.509 2.755 ( -0.567 -0.000 -1.782) 1.870 2.908 ( -1.831 0.000 -3.155) 3.648 2.927 ( 0.936 0.000 -3.252) 3.384 3.048 ( 2.083 0.000 -0.009) 2.083 3.153 ( 6.188 0.000 3.286) 7.006 4.634 ( -0.881 0.000 3.646) 3.751 4.687 ( 2.905 -0.000 -2.595) 3.895 5.159 ( -0.248 0.000 2.713) 2.724 5.261 ( 4.075 0.000 -1.825) 4.465 5.479 ( 4.486 0.000 -0.690) 4.539 5.584 ( 0.188 0.000 -7.865) 7.868 ======================= Grid point 131 (72/88) ======================= q-point: (-0.14 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 2.205 0.000 7.659) 7.970 0.765 ( -0.458 -0.000 4.768) 4.790 0.860 ( 1.244 -0.000 3.816) 4.014 0.948 ( 0.464 -0.000 1.761) 1.821 0.979 ( 1.396 0.000 -1.551) 2.087 1.033 ( 2.304 -0.000 5.444) 5.912 1.145 ( -4.295 -0.000 1.887) 4.692 1.182 ( -0.602 0.000 -3.247) 3.303 1.366 ( 1.501 -0.000 -0.323) 1.536 1.490 ( 5.741 -0.000 2.942) 6.451 1.528 ( -0.149 -0.000 1.715) 1.721 1.565 ( -6.014 0.000 -7.839) 9.880 1.740 ( -0.811 -0.000 1.101) 1.368 1.756 ( 1.137 -0.000 0.881) 1.439 1.773 ( -6.793 0.000 6.382) 9.321 1.890 ( -6.279 -0.000 4.924) 7.980 2.039 ( 9.592 0.000 -5.691) 11.153 2.072 ( -0.484 -0.000 0.960) 1.075 2.160 ( -1.717 0.000 4.897) 5.189 2.190 ( -1.087 0.000 -2.969) 3.162 2.270 ( 4.755 -0.000 -6.540) 8.086 2.307 ( -2.329 0.000 1.998) 3.069 2.477 ( -2.337 0.000 1.421) 2.735 2.598 ( 0.452 0.000 0.306) 0.546 2.687 ( -4.198 0.000 -5.143) 6.639 2.718 ( -1.145 0.000 -0.767) 1.378 2.874 ( -1.136 0.000 -1.456) 1.846 2.936 ( 1.622 0.000 -4.343) 4.636 3.130 ( 4.708 0.000 4.408) 6.449 3.254 ( 3.337 0.000 3.349) 4.728 4.622 ( -1.840 0.000 4.212) 4.596 4.750 ( 4.775 -0.000 -3.200) 5.748 5.158 ( -1.241 0.000 3.166) 3.400 5.342 ( 4.697 0.000 -2.761) 5.448 5.532 ( 1.897 -0.000 -3.001) 3.551 5.539 ( -1.512 0.000 -6.100) 6.285 ======================= Grid point 147 (73/88) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 0.489 0.000 -2.944) 2.985 0.714 ( -0.489 0.000 2.944) 2.985 0.829 ( 2.793 0.000 -2.098) 3.493 0.829 ( -2.793 0.000 2.098) 3.493 0.877 ( -0.682 0.000 -2.803) 2.885 0.877 ( 0.682 0.000 2.803) 2.885 1.118 ( 0.098 0.000 -5.024) 5.024 1.118 ( -0.098 0.000 5.024) 5.024 1.428 ( 2.764 0.000 -1.666) 3.227 1.428 ( -2.764 0.000 1.666) 3.227 1.595 ( 1.213 0.000 -2.667) 2.929 1.595 ( -1.213 0.000 2.667) 2.929 1.695 ( 5.570 0.000 -3.879) 6.788 1.695 ( -5.570 0.000 3.879) 6.788 1.827 ( -2.273 0.000 -8.936) 9.221 1.827 ( 2.273 0.000 8.936) 9.221 1.864 ( -1.966 0.000 0.264) 1.984 1.864 ( 1.966 0.000 -0.264) 1.984 2.212 ( -1.256 0.000 -1.727) 2.136 2.212 ( 1.256 0.000 1.727) 2.136 2.277 ( -1.593 0.000 -4.517) 4.789 2.277 ( 1.593 0.000 4.517) 4.789 2.590 ( 7.858 0.000 -4.731) 9.173 2.590 ( -7.858 0.000 4.731) 9.173 2.770 ( -3.318 0.000 -1.130) 3.505 2.770 ( 3.318 0.000 1.130) 3.505 2.882 ( -1.174 0.000 -0.413) 1.244 2.882 ( 1.174 0.000 0.413) 1.244 3.277 ( -1.866 0.000 -1.388) 2.326 3.277 ( 1.866 0.000 1.388) 2.326 4.924 ( -5.578 0.000 -5.260) 7.667 4.924 ( 5.578 0.000 5.260) 7.667 5.279 ( -2.734 0.000 -4.759) 5.488 5.279 ( 2.734 0.000 4.759) 5.488 5.449 ( 8.973 0.000 -6.582) 11.128 5.449 ( -8.973 0.000 6.582) 11.128 ======================= Grid point 149 (74/88) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( 0.791 0.000 -6.863) 6.908 0.714 ( 0.123 0.000 -3.117) 3.119 0.830 ( 1.730 0.000 7.530) 7.726 0.847 ( -1.625 0.000 -0.507) 1.702 0.900 ( 0.520 0.000 3.335) 3.375 0.902 ( 4.727 0.000 5.087) 6.944 1.117 ( 1.466 0.000 -8.331) 8.459 1.175 ( 4.293 0.000 2.547) 4.992 1.335 ( -6.028 0.000 -3.010) 6.738 1.426 ( -1.448 0.000 -3.828) 4.092 1.587 ( -1.687 0.000 2.790) 3.260 1.602 ( 0.160 0.000 -3.104) 3.108 1.615 ( -4.316 0.000 5.052) 6.645 1.724 ( -1.151 0.000 2.308) 2.579 1.828 ( 8.965 0.000 -12.154) 15.103 1.869 ( 1.001 0.000 8.839) 8.896 1.918 ( 5.475 0.000 -1.585) 5.700 1.997 ( 8.905 0.000 -0.806) 8.942 2.187 ( -0.659 0.000 -1.421) 1.566 2.234 ( -0.009 0.000 2.339) 2.339 2.247 ( -0.813 0.000 -2.229) 2.373 2.338 ( 3.040 0.000 3.772) 4.844 2.446 ( -8.811 0.000 4.188) 9.756 2.657 ( -1.240 0.000 -1.782) 2.171 2.713 ( -0.635 0.000 -1.047) 1.224 2.822 ( 1.735 0.000 1.452) 2.263 2.872 ( 0.678 0.000 0.017) 0.678 2.904 ( 0.806 0.000 0.657) 1.040 3.214 ( -3.889 0.000 -3.260) 5.075 3.288 ( -1.004 0.000 -0.455) 1.103 4.807 ( -5.436 0.000 -2.214) 5.870 5.022 ( 0.726 0.000 6.403) 6.444 5.213 ( -2.141 0.000 -3.573) 4.166 5.280 ( -5.951 0.000 1.828) 6.225 5.352 ( -0.544 0.000 7.906) 7.925 5.544 ( 5.100 0.000 -11.849) 12.900 ======================= Grid point 150 (75/88) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( 0.654 0.000 -5.109) 5.151 0.702 ( 1.555 0.000 -6.028) 6.226 0.810 ( -2.334 0.000 0.552) 2.399 0.909 ( 0.775 0.000 1.346) 1.553 0.941 ( 4.868 0.000 5.957) 7.693 1.042 ( 6.266 0.000 4.354) 7.630 1.100 ( 1.629 0.000 -5.586) 5.819 1.142 ( -7.984 0.000 0.573) 8.005 1.351 ( -5.053 0.000 -3.020) 5.887 1.363 ( 10.079 0.000 -1.473) 10.186 1.519 ( -4.655 0.000 -0.323) 4.666 1.585 ( 0.177 0.000 -4.152) 4.156 1.600 ( -1.600 0.000 6.721) 6.909 1.763 ( 3.492 0.000 0.787) 3.580 1.924 ( 1.341 0.000 7.060) 7.186 1.958 ( 7.254 0.000 -5.603) 9.166 2.011 ( 6.390 0.000 -6.822) 9.347 2.133 ( 5.192 0.000 -2.562) 5.790 2.156 ( -5.301 0.000 -1.255) 5.448 2.214 ( 0.297 0.000 4.320) 4.330 2.229 ( -0.846 0.000 3.088) 3.202 2.369 ( 0.235 0.000 0.067) 0.244 2.394 ( 1.119 0.000 1.822) 2.138 2.567 ( -6.850 0.000 2.225) 7.202 2.720 ( 0.642 0.000 1.269) 1.422 2.842 ( -0.229 0.000 1.135) 1.158 2.911 ( 3.398 0.000 -0.116) 3.400 2.914 ( 0.303 0.000 0.449) 0.542 3.120 ( -4.578 0.000 -4.251) 6.248 3.236 ( -4.084 0.000 -1.950) 4.525 4.719 ( -3.437 0.000 -0.202) 3.443 4.927 ( -9.346 0.000 -1.635) 9.487 5.188 ( 0.757 0.000 -2.557) 2.667 5.275 ( 1.416 0.000 5.986) 6.151 5.374 ( -1.185 0.000 12.413) 12.469 5.552 ( 1.948 0.000 -15.604) 15.725 ======================= Grid point 151 (76/88) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 2.455 0.000 -4.120) 4.796 0.727 ( 3.365 0.000 -1.141) 3.553 0.774 ( -1.231 0.000 2.610) 2.886 0.861 ( -5.699 0.000 -3.580) 6.730 1.015 ( -0.871 0.000 6.226) 6.287 1.040 ( -0.047 0.000 -9.605) 9.605 1.099 ( 4.271 0.000 6.324) 7.631 1.202 ( -1.606 0.000 0.939) 1.860 1.273 ( 3.256 0.000 2.782) 4.283 1.401 ( -5.490 0.000 -4.983) 7.414 1.581 ( 5.136 0.000 2.813) 5.856 1.582 ( 1.401 0.000 -5.570) 5.743 1.602 ( 5.429 0.000 2.155) 5.841 1.774 ( -5.797 0.000 2.360) 6.259 1.966 ( 0.557 0.000 5.702) 5.729 1.987 ( -0.172 0.000 -3.978) 3.981 2.053 ( 0.418 0.000 2.547) 2.581 2.116 ( -3.687 0.000 -2.997) 4.752 2.165 ( 9.179 0.000 -8.811) 12.723 2.251 ( -0.913 0.000 3.138) 3.268 2.282 ( 3.875 0.000 3.157) 4.998 2.364 ( -4.390 0.000 -0.781) 4.459 2.404 ( 3.014 0.000 -1.914) 3.570 2.462 ( -5.222 0.000 4.624) 6.976 2.757 ( 2.451 0.000 2.830) 3.744 2.815 ( -2.583 0.000 -1.114) 2.813 2.935 ( 1.614 0.000 2.383) 2.878 2.970 ( 1.305 0.000 -2.868) 3.151 3.049 ( 0.383 0.000 -0.037) 0.385 3.135 ( -5.651 0.000 -2.531) 6.192 4.695 ( 0.884 0.000 1.433) 1.683 4.768 ( -6.232 0.000 -2.808) 6.836 5.218 ( 3.299 0.000 -2.258) 3.998 5.273 ( -3.105 0.000 2.722) 4.129 5.433 ( 0.693 0.000 17.865) 17.878 5.507 ( 0.218 0.000 -17.591) 17.592 ======================= Grid point 155 (77/88) ======================= q-point: ( 0.00 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( -0.419 2.081 -2.279) 3.114 0.739 ( 0.419 2.081 2.279) 3.114 0.874 ( 2.390 3.469 -2.749) 5.030 0.874 ( -2.390 3.469 2.749) 5.030 0.907 ( -1.113 2.955 -3.127) 4.444 0.907 ( 1.113 2.955 3.127) 4.444 1.143 ( 0.480 2.320 -4.211) 4.831 1.143 ( -0.480 2.320 4.211) 4.831 1.404 ( -1.978 -2.372 -0.990) 3.243 1.404 ( 1.978 -2.372 0.990) 3.243 1.588 ( 0.420 -0.742 -2.406) 2.552 1.588 ( -0.420 -0.742 2.406) 2.552 1.709 ( 4.940 1.602 -8.996) 10.388 1.709 ( -4.940 1.602 8.996) 10.388 1.850 ( -4.131 2.302 -5.576) 7.311 1.850 ( 4.131 2.302 5.576) 7.311 1.866 ( -1.244 0.374 -1.862) 2.270 1.866 ( 1.244 0.374 1.862) 2.270 2.224 ( -1.165 0.798 -2.573) 2.935 2.224 ( 1.165 0.798 2.573) 2.935 2.292 ( -1.848 1.047 -4.719) 5.175 2.292 ( 1.848 1.047 4.719) 5.175 2.562 ( 4.335 -2.577 -2.862) 5.798 2.562 ( -4.335 -2.577 2.862) 5.798 2.744 ( -2.528 -2.326 -0.678) 3.501 2.744 ( 2.528 -2.326 0.678) 3.501 2.879 ( -1.049 -0.254 -1.737) 2.045 2.879 ( 1.049 -0.254 1.737) 2.045 3.280 ( -1.511 0.327 -1.627) 2.245 3.280 ( 1.511 0.327 1.627) 2.245 4.859 ( -2.521 -5.194 -3.439) 6.720 4.859 ( 2.521 -5.194 3.439) 6.720 5.292 ( -1.460 0.093 -3.077) 3.407 5.292 ( 1.460 0.093 3.077) 3.407 5.448 ( 5.486 0.464 -4.035) 6.826 5.448 ( -5.486 0.464 4.035) 6.826 ======================= Grid point 157 (78/88) ======================= q-point: ( 0.14 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( -0.785 0.320 -5.828) 5.889 0.745 ( 0.263 2.767 -3.026) 4.109 0.856 ( -0.668 1.657 2.217) 2.848 0.879 ( -0.173 3.102 2.853) 4.218 0.925 ( 1.298 3.079 1.116) 3.523 0.962 ( 3.897 3.911 5.148) 7.549 1.139 ( 1.203 2.186 -6.752) 7.198 1.171 ( 1.681 0.010 0.534) 1.764 1.321 ( -4.978 -1.154 -3.708) 6.314 1.415 ( -0.233 -1.256 -0.215) 1.295 1.564 ( -1.579 -1.445 1.102) 2.408 1.618 ( 1.534 0.426 -0.562) 1.688 1.648 ( -3.766 2.405 5.756) 7.287 1.722 ( -4.170 1.351 2.108) 4.864 1.817 ( 7.339 -0.218 -9.548) 12.044 1.887 ( 2.546 0.269 3.248) 4.136 1.933 ( 5.470 1.931 0.501) 5.822 1.997 ( 8.011 0.316 -0.751) 8.053 2.190 ( -1.702 -0.139 -1.079) 2.020 2.232 ( -2.324 -0.800 3.080) 3.941 2.255 ( -0.368 1.095 -3.182) 3.386 2.356 ( 3.194 1.257 2.976) 4.543 2.444 ( -5.633 0.028 2.284) 6.079 2.639 ( -1.209 -1.504 -0.575) 2.014 2.698 ( 1.255 -1.641 -0.358) 2.097 2.801 ( 2.701 -2.055 0.093) 3.395 2.851 ( -0.689 -1.118 -0.240) 1.335 2.906 ( 0.593 -0.322 1.327) 1.488 3.218 ( -3.965 0.317 -3.229) 5.123 3.283 ( -1.590 -0.301 -0.427) 1.674 4.769 ( -4.869 -3.244 -0.891) 5.918 4.899 ( -0.614 -7.885 0.411) 7.920 5.256 ( -1.483 -0.352 3.409) 3.734 5.332 ( -2.943 4.760 2.341) 6.066 5.368 ( -0.699 1.903 3.752) 4.265 5.497 ( 2.869 -3.836 -9.638) 10.763 ======================= Grid point 158 (79/88) ======================= q-point: ( 0.29 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 0.939 -0.821 -5.756) 5.890 0.740 ( 0.962 2.938 -3.813) 4.908 0.827 ( -1.896 1.487 -0.347) 2.435 0.922 ( -0.622 -0.390 1.462) 1.636 0.958 ( 3.899 2.861 2.412) 5.405 1.062 ( 4.068 0.965 3.498) 5.451 1.121 ( -0.746 1.495 -2.682) 3.160 1.141 ( -3.533 0.477 -1.849) 4.016 1.271 ( -0.971 -2.835 -1.490) 3.346 1.441 ( 4.972 3.346 -0.011) 5.992 1.506 ( -5.066 -1.182 -0.692) 5.248 1.610 ( -0.278 2.740 -0.127) 2.757 1.630 ( -1.005 2.034 2.421) 3.318 1.725 ( 2.188 -3.032 3.867) 5.379 1.922 ( 6.150 -0.741 -5.013) 7.969 1.948 ( 2.316 -0.463 1.797) 2.968 2.028 ( 3.910 1.336 -1.555) 4.415 2.114 ( -1.523 -2.649 1.974) 3.638 2.131 ( 2.312 -1.089 -2.297) 3.436 2.220 ( 0.983 0.994 1.516) 2.062 2.238 ( -0.395 0.437 -0.727) 0.936 2.381 ( -1.732 0.184 -1.029) 2.023 2.421 ( 2.054 2.910 1.320) 3.799 2.572 ( -4.547 0.724 2.377) 5.181 2.735 ( 1.396 1.328 2.052) 2.815 2.833 ( 0.313 -0.970 1.006) 1.432 2.874 ( 3.565 -3.011 -1.273) 4.837 2.912 ( -0.128 -0.577 1.366) 1.488 3.122 ( -4.728 0.055 -3.979) 6.180 3.221 ( -4.532 -1.208 -1.968) 5.087 4.692 ( -3.015 -2.229 0.271) 3.760 4.841 ( -4.800 -5.935 -2.307) 7.974 5.217 ( -2.250 0.471 0.954) 2.489 5.326 ( 0.096 4.590 3.161) 5.574 5.381 ( -1.521 0.731 10.981) 11.110 5.495 ( 2.132 -5.091 -13.626) 14.701 ======================= Grid point 159 (80/88) ======================= q-point: ( 0.43 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( 4.839 -0.457 -1.419) 5.064 0.754 ( 1.576 2.667 -2.041) 3.710 0.793 ( -1.686 1.751 1.052) 2.648 0.851 ( -5.717 -0.999 -3.619) 6.839 1.034 ( 2.454 0.247 -0.437) 2.505 1.057 ( -1.717 1.382 2.611) 3.417 1.116 ( 2.622 2.687 -2.376) 4.443 1.176 ( -1.818 -1.939 3.534) 4.422 1.245 ( 3.676 -2.332 1.655) 4.657 1.375 ( -6.940 -2.103 -3.571) 8.083 1.577 ( 5.209 1.294 -1.554) 5.588 1.613 ( -1.723 1.568 4.533) 5.097 1.647 ( 6.381 3.048 -4.928) 8.619 1.751 ( -3.473 -1.944 5.662) 6.921 1.956 ( -0.142 -2.623 -1.729) 3.145 1.969 ( -1.222 -1.583 0.321) 2.026 2.044 ( 2.108 0.485 5.323) 5.745 2.111 ( -0.173 0.694 -6.108) 6.149 2.178 ( 3.306 0.408 -4.004) 5.209 2.222 ( -0.606 -2.059 1.105) 2.414 2.284 ( 2.802 0.209 2.986) 4.100 2.338 ( -2.417 -0.979 -1.410) 2.965 2.457 ( 2.451 3.833 -1.778) 4.885 2.506 ( -3.967 3.392 3.576) 6.327 2.777 ( 2.137 1.772 2.999) 4.087 2.822 ( -1.642 0.368 -0.804) 1.865 2.922 ( 1.316 -1.126 2.034) 2.671 2.941 ( 2.189 -2.775 -1.964) 4.044 3.046 ( -0.675 -0.316 -0.852) 1.132 3.116 ( -5.574 -1.616 -2.361) 6.266 4.675 ( 1.006 -1.579 1.389) 2.332 4.737 ( -4.657 -2.378 -2.563) 5.823 5.222 ( 2.304 -0.300 0.479) 2.372 5.285 ( -4.002 0.428 0.510) 4.057 5.427 ( 0.247 -0.218 13.755) 13.759 5.473 ( 1.029 -2.648 -13.775) 14.065 ======================= Grid point 163 (81/88) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( -1.286 2.037 -3.998) 4.667 0.784 ( 1.286 2.037 3.998) 4.667 0.918 ( 0.981 0.828 -1.864) 2.264 0.918 ( -0.981 0.828 1.864) 2.264 1.001 ( 1.316 5.150 -3.408) 6.314 1.001 ( -1.316 5.150 3.408) 6.314 1.200 ( 1.243 2.734 -3.469) 4.589 1.200 ( -1.243 2.734 3.469) 4.589 1.337 ( -1.079 -3.765 -2.021) 4.407 1.337 ( 1.079 -3.765 2.021) 4.407 1.571 ( 1.071 -0.729 -1.516) 1.994 1.571 ( -1.071 -0.729 1.516) 1.994 1.752 ( 4.574 1.931 -5.013) 7.055 1.752 ( -4.574 1.931 5.013) 7.055 1.884 ( -0.156 1.301 -5.725) 5.873 1.884 ( 0.156 1.301 5.725) 5.873 1.924 ( 1.820 4.829 -1.574) 5.395 1.924 ( -1.820 4.829 1.574) 5.395 2.228 ( 1.199 -0.912 -4.318) 4.574 2.228 ( -1.199 -0.912 4.318) 4.574 2.297 ( -3.055 -0.708 -2.775) 4.187 2.297 ( 3.055 -0.708 2.775) 4.187 2.501 ( -5.063 -2.876 0.400) 5.837 2.501 ( 5.063 -2.876 -0.400) 5.837 2.693 ( -1.093 -2.086 -0.615) 2.434 2.693 ( 1.093 -2.086 0.615) 2.434 2.872 ( 0.256 -0.355 -2.258) 2.300 2.872 ( -0.256 -0.355 2.258) 2.300 3.291 ( -1.380 0.642 -1.959) 2.480 3.291 ( 1.380 0.642 1.959) 2.480 4.755 ( 1.347 -4.221 -4.662) 6.432 4.755 ( -1.347 -4.221 4.662) 6.432 5.268 ( 1.244 -1.747 -5.760) 6.146 5.268 ( -1.244 -1.747 5.760) 6.146 5.472 ( 0.758 1.342 -1.199) 1.952 5.472 ( -0.758 1.342 1.199) 1.952 ======================= Grid point 165 (82/88) ======================= q-point: ( 0.14 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( -2.286 1.402 -6.742) 7.255 0.809 ( 0.575 2.757 0.146) 2.821 0.889 ( -2.208 1.572 0.767) 2.817 0.914 ( -0.119 -0.154 -1.928) 1.938 1.012 ( 0.691 4.396 1.171) 4.602 1.028 ( 1.698 2.521 0.650) 3.109 1.175 ( -2.179 0.340 -0.363) 2.235 1.200 ( 0.847 2.338 -5.551) 6.082 1.299 ( -2.327 -0.528 0.535) 2.445 1.394 ( 4.275 -0.167 2.035) 4.738 1.531 ( -2.274 -1.539 1.338) 3.054 1.607 ( 1.834 -0.939 0.456) 2.110 1.695 ( -2.925 2.430 3.849) 5.410 1.778 ( -6.228 1.381 2.208) 6.751 1.830 ( 1.722 1.356 -1.405) 2.603 1.898 ( 3.854 2.375 -3.198) 5.542 1.967 ( 5.667 0.770 1.306) 5.866 2.027 ( 4.367 2.438 -0.126) 5.003 2.156 ( -5.419 -2.938 2.266) 6.567 2.222 ( -0.855 0.079 -0.775) 1.156 2.265 ( -0.239 -0.734 -3.361) 3.449 2.367 ( 3.115 -0.343 -0.505) 3.174 2.460 ( 0.434 1.750 1.288) 2.216 2.605 ( 3.419 -2.038 0.364) 3.997 2.648 ( 0.856 -2.336 0.785) 2.609 2.750 ( 3.093 -2.460 -1.199) 4.130 2.843 ( -2.005 0.230 1.306) 2.404 2.889 ( 0.386 -1.104 0.502) 1.273 3.223 ( -4.663 0.053 -3.521) 5.843 3.284 ( -2.513 0.412 -0.079) 2.547 4.701 ( -3.823 -2.778 1.443) 4.941 4.763 ( -0.296 -4.948 -2.214) 5.428 5.243 ( -1.119 -0.260 1.730) 2.077 5.332 ( 3.955 -3.383 -0.741) 5.257 5.435 ( -2.875 0.925 0.937) 3.163 5.452 ( -2.637 1.803 0.126) 3.197 ======================= Grid point 166 (83/88) ======================= q-point: ( 0.29 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( 0.317 0.348 -6.626) 6.642 0.814 ( 0.567 3.747 -1.602) 4.114 0.853 ( -2.087 0.589 0.935) 2.362 0.900 ( -1.170 -1.122 -1.877) 2.480 1.002 ( -0.295 0.398 -5.628) 5.650 1.066 ( 0.261 -0.829 4.729) 4.808 1.135 ( -1.070 0.990 1.064) 1.805 1.194 ( 0.682 3.547 -3.002) 4.697 1.257 ( -2.893 1.758 0.571) 3.434 1.460 ( -4.543 -3.299 1.202) 5.741 1.515 ( 5.520 3.680 -0.235) 6.638 1.643 ( -1.101 -0.927 6.954) 7.101 1.671 ( 0.645 1.754 -3.809) 4.243 1.684 ( -1.865 0.033 3.339) 3.825 1.871 ( 1.943 -3.656 -1.499) 4.403 1.969 ( 4.563 2.572 -3.096) 6.084 2.030 ( -4.630 -1.339 8.269) 9.571 2.085 ( 4.990 -0.587 -1.004) 5.123 2.111 ( 2.084 -0.114 -2.505) 3.261 2.237 ( 2.289 0.411 1.084) 2.566 2.245 ( -0.560 0.074 -3.206) 3.255 2.379 ( -0.992 0.110 -2.834) 3.005 2.501 ( 2.785 4.472 0.100) 5.269 2.597 ( -0.897 1.494 0.469) 1.804 2.750 ( 5.350 -1.288 2.381) 5.996 2.798 ( 3.091 -3.242 -1.417) 4.698 2.815 ( -1.635 -0.178 2.623) 3.095 2.895 ( 0.132 -1.086 0.848) 1.384 3.112 ( -5.372 -1.068 -3.778) 6.654 3.205 ( -5.419 -0.041 -1.802) 5.711 4.648 ( -2.134 -1.690 1.493) 3.105 4.738 ( -1.415 -3.696 -2.279) 4.567 5.215 ( -2.320 0.192 1.069) 2.562 5.349 ( -2.987 -5.115 -6.992) 9.163 5.404 ( -0.362 0.678 8.987) 9.019 5.428 ( 0.676 2.076 -0.725) 2.301 ======================= Grid point 167 (84/88) ======================= q-point: ( 0.43 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 4.916 -0.590 -1.906) 5.306 0.803 ( -4.328 -0.688 0.089) 4.383 0.825 ( 1.009 2.906 -1.387) 3.374 0.851 ( -2.160 2.238 -1.546) 3.473 0.998 ( 2.200 -2.873 -3.679) 5.161 1.042 ( -3.407 -3.540 3.090) 5.804 1.167 ( 1.668 0.642 4.115) 4.486 1.202 ( -0.195 3.926 -5.779) 6.989 1.223 ( 1.710 1.665 3.768) 4.461 1.328 ( -7.509 -1.920 -1.152) 7.836 1.613 ( 3.164 1.441 -1.111) 3.650 1.635 ( -1.008 -0.077 3.516) 3.658 1.686 ( 2.901 0.331 -3.585) 4.623 1.708 ( 0.102 -1.736 3.589) 3.988 1.889 ( 1.378 -2.865 -1.936) 3.723 1.935 ( -4.680 -0.467 2.702) 5.424 2.082 ( 5.226 2.217 2.825) 6.341 2.133 ( 1.111 0.766 -0.884) 1.613 2.160 ( 2.051 -1.746 -0.286) 2.709 2.206 ( -2.614 0.477 -3.647) 4.512 2.290 ( 2.519 0.299 1.121) 2.773 2.335 ( -2.274 0.495 -1.165) 2.603 2.545 ( 2.495 4.588 -1.810) 5.527 2.579 ( -1.794 3.509 1.604) 4.255 2.805 ( 0.835 -0.806 0.035) 1.161 2.807 ( -0.176 -1.832 1.730) 2.526 2.877 ( 4.347 -1.692 -0.334) 4.677 2.903 ( 0.149 -0.564 1.538) 1.645 3.030 ( -1.412 -1.386 -0.506) 2.042 3.089 ( -5.751 -0.572 -2.841) 6.439 4.646 ( 1.272 -1.047 1.600) 2.297 4.693 ( -2.583 -1.678 -2.005) 3.675 5.199 ( 0.553 -1.383 2.374) 2.803 5.255 ( -3.873 -3.150 -4.117) 6.471 5.432 ( -0.762 0.243 9.073) 9.108 5.441 ( 1.579 0.086 -6.267) 6.464 ======================= Grid point 171 (85/88) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( -1.005 0.000 -5.763) 5.850 0.808 ( 1.005 0.000 5.763) 5.850 0.922 ( 0.492 0.000 -5.179) 5.203 0.922 ( -0.492 0.000 5.179) 5.203 1.068 ( 0.497 0.000 -2.870) 2.913 1.068 ( -0.497 0.000 2.870) 2.913 1.232 ( 1.233 0.000 -3.691) 3.892 1.232 ( -1.233 0.000 3.691) 3.892 1.284 ( 2.048 0.000 -0.951) 2.258 1.284 ( -2.048 0.000 0.951) 2.258 1.563 ( 2.874 0.000 -2.108) 3.564 1.563 ( -2.874 0.000 2.108) 3.564 1.772 ( 0.698 -0.000 -2.655) 2.746 1.772 ( -0.698 0.000 2.655) 2.746 1.903 ( 0.779 0.000 -6.997) 7.040 1.903 ( -0.779 0.000 6.997) 7.040 1.999 ( 7.120 0.000 -7.813) 10.571 1.999 ( -7.120 0.000 7.813) 10.571 2.197 ( 4.648 0.000 -2.575) 5.314 2.197 ( -4.648 0.000 2.575) 5.314 2.286 ( -4.016 0.000 -1.269) 4.212 2.286 ( 4.016 0.000 1.269) 4.212 2.468 ( -1.531 0.000 -0.713) 1.689 2.468 ( 1.531 0.000 0.713) 1.689 2.671 ( -2.696 0.000 -0.066) 2.697 2.671 ( 2.696 0.000 0.066) 2.697 2.868 ( 1.103 0.000 -2.457) 2.694 2.868 ( -1.103 0.000 2.457) 2.694 3.299 ( -1.494 0.000 -2.007) 2.502 3.299 ( 1.494 0.000 2.007) 2.502 4.709 ( 2.030 0.000 -5.221) 5.602 4.709 ( -2.030 0.000 5.221) 5.602 5.247 ( 0.967 0.000 -6.098) 6.174 5.247 ( -0.967 0.000 6.098) 6.174 5.487 ( -1.130 0.000 -0.164) 1.142 5.487 ( 1.130 0.000 0.164) 1.142 ======================= Grid point 175 (86/88) ======================= q-point: ( 0.14 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( -2.405 0.000 -8.181) 8.527 0.833 ( -0.274 0.000 4.335) 4.343 0.903 ( 0.208 0.000 -7.043) 7.046 0.916 ( -1.972 0.000 3.589) 4.095 1.054 ( -0.663 0.000 -5.689) 5.728 1.066 ( -0.997 0.000 2.170) 2.388 1.176 ( -2.262 0.000 -3.120) 3.854 1.207 ( 0.654 0.000 -3.083) 3.152 1.316 ( 1.515 0.000 2.336) 2.784 1.389 ( 4.640 0.000 7.924) 9.182 1.518 ( -1.859 0.000 0.684) 1.981 1.594 ( 1.777 0.000 -3.106) 3.578 1.738 ( -3.495 0.000 2.335) 4.203 1.762 ( -1.267 0.000 0.331) 1.309 1.855 ( -7.062 0.000 2.351) 7.443 1.954 ( 2.426 0.000 5.099) 5.647 1.964 ( 5.094 0.000 -2.693) 5.762 2.057 ( 0.328 0.000 0.861) 0.922 2.121 ( -2.736 0.000 -0.833) 2.860 2.226 ( -1.104 0.000 -1.992) 2.278 2.241 ( 1.258 0.000 -2.013) 2.374 2.358 ( 3.887 0.000 -3.295) 5.096 2.495 ( 3.786 0.000 -0.438) 3.811 2.562 ( 6.624 0.000 3.901) 7.688 2.631 ( -1.118 0.000 -0.806) 1.378 2.720 ( 2.727 0.000 -0.850) 2.857 2.850 ( -2.107 0.000 3.437) 4.032 2.873 ( 0.392 0.000 -1.494) 1.544 3.223 ( -5.395 0.000 -3.666) 6.523 3.290 ( -2.729 0.000 0.023) 2.730 4.672 ( -3.587 0.000 4.222) 5.540 4.709 ( 0.406 0.000 -4.471) 4.489 5.259 ( 2.360 0.000 -6.359) 6.783 5.267 ( 0.033 0.000 4.827) 4.827 5.441 ( -3.763 0.000 2.489) 4.512 5.481 ( -1.797 0.000 1.583) 2.395 ======================= Grid point 177 (87/88) ======================= q-point: ( 0.29 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( -0.229 0.000 -7.832) 7.835 0.830 ( -1.712 0.000 2.947) 3.408 0.885 ( 0.944 0.000 -7.024) 7.087 0.892 ( -1.650 0.000 3.405) 3.784 1.000 ( -2.147 0.000 -6.489) 6.835 1.035 ( -2.727 0.000 -0.205) 2.735 1.158 ( 0.363 0.000 1.100) 1.159 1.232 ( 1.109 0.000 3.156) 3.345 1.315 ( -2.342 0.000 -1.631) 2.854 1.395 ( -4.938 0.000 1.776) 5.247 1.568 ( 4.496 0.000 3.629) 5.778 1.620 ( 1.366 0.000 0.205) 1.381 1.685 ( -3.219 0.000 -2.251) 3.928 1.690 ( -2.275 0.000 2.800) 3.608 1.825 ( 1.513 0.000 -0.264) 1.536 2.010 ( -1.488 0.000 8.193) 8.327 2.017 ( -0.381 0.000 0.282) 0.474 2.064 ( 6.183 0.000 -3.618) 7.163 2.118 ( 1.406 0.000 -0.839) 1.637 2.241 ( 2.596 0.000 0.060) 2.597 2.243 ( -0.176 0.000 -1.423) 1.434 2.383 ( 0.128 0.000 -4.087) 4.089 2.567 ( 3.846 0.000 -1.639) 4.180 2.617 ( 0.928 0.000 -1.249) 1.556 2.706 ( 5.637 0.000 2.190) 6.047 2.759 ( 1.632 0.000 -0.510) 1.710 2.830 ( -0.773 0.000 5.257) 5.313 2.877 ( 0.616 -0.000 -0.562) 0.834 3.096 ( -6.151 0.000 -3.692) 7.174 3.208 ( -5.623 0.000 -1.776) 5.897 4.631 ( -1.903 0.000 2.937) 3.499 4.698 ( -0.109 0.000 -2.840) 2.842 5.243 ( -3.611 0.000 0.121) 3.613 5.256 ( -0.474 0.000 -6.614) 6.631 5.413 ( -1.070 0.000 7.845) 7.918 5.456 ( -1.047 0.000 1.187) 1.582 ======================= Grid point 179 (88/88) ======================= q-point: ( 0.43 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 2.98e-04 2.98e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( 4.238 0.000 -3.037) 5.214 0.784 ( -4.289 0.000 0.845) 4.372 0.883 ( 1.353 0.000 -5.590) 5.752 0.886 ( -0.841 -0.000 3.982) 4.070 0.955 ( -0.353 0.000 -1.879) 1.912 0.979 ( -2.740 0.000 -0.557) 2.796 1.176 ( 0.806 0.000 2.062) 2.214 1.218 ( -3.859 0.000 1.648) 4.196 1.279 ( 0.797 0.000 -0.224) 0.828 1.313 ( -2.969 0.000 -1.505) 3.329 1.620 ( -0.351 0.000 1.007) 1.066 1.620 ( 0.134 -0.000 1.539) 1.545 1.688 ( -0.113 0.000 5.493) 5.495 1.689 ( 2.794 0.000 -6.989) 7.527 1.865 ( 3.335 0.000 -1.460) 3.641 1.935 ( -5.167 0.000 3.669) 6.337 2.111 ( 5.539 0.000 2.805) 6.209 2.133 ( 2.327 0.000 -2.638) 3.518 2.141 ( 0.794 0.000 2.840) 2.949 2.215 ( -2.592 0.000 -3.287) 4.186 2.293 ( 2.735 0.000 -0.015) 2.735 2.343 ( -2.661 0.000 -1.393) 3.003 2.613 ( 1.861 0.000 -1.579) 2.440 2.626 ( -0.179 0.000 0.547) 0.575 2.760 ( 1.463 0.000 -1.265) 1.934 2.773 ( -0.176 0.000 0.847) 0.866 2.887 ( 2.936 -0.000 2.249) 3.698 2.892 ( 0.913 0.000 0.736) 1.172 3.009 ( -1.112 0.000 0.823) 1.384 3.086 ( -6.140 0.000 -3.604) 7.120 4.635 ( 1.243 0.000 2.125) 2.462 4.675 ( -1.607 0.000 -2.012) 2.575 5.189 ( -1.461 0.000 0.989) 1.764 5.206 ( -1.849 0.000 -3.909) 4.324 5.434 ( -0.284 0.000 6.991) 6.997 5.448 ( 0.230 0.000 -3.095) 3.104 =================== 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 3/9072 10.0 18.169 14.360 23.592 0.000 2.424 0.000 3/9072 20.0 5.208 3.827 6.807 0.000 0.797 0.000 3/9072 30.0 2.973 2.073 3.815 0.000 0.386 0.000 3/9072 40.0 2.114 1.427 2.678 0.000 0.238 0.000 3/9072 50.0 1.658 1.098 2.085 0.000 0.169 0.000 3/9072 60.0 1.374 0.899 1.720 0.000 0.130 0.000 3/9072 70.0 1.177 0.765 1.470 0.000 0.105 0.000 3/9072 80.0 1.033 0.668 1.288 0.000 0.088 0.000 3/9072 90.0 0.921 0.594 1.148 0.000 0.076 0.000 3/9072 100.0 0.832 0.535 1.036 0.000 0.067 0.000 3/9072 110.0 0.759 0.487 0.945 0.000 0.059 0.000 3/9072 120.0 0.698 0.448 0.869 0.000 0.053 0.000 3/9072 130.0 0.646 0.414 0.805 0.000 0.049 0.000 3/9072 140.0 0.601 0.385 0.749 0.000 0.045 0.000 3/9072 150.0 0.563 0.360 0.701 0.000 0.041 0.000 3/9072 160.0 0.528 0.338 0.658 0.000 0.038 0.000 3/9072 170.0 0.498 0.319 0.621 0.000 0.036 0.000 3/9072 180.0 0.471 0.301 0.587 0.000 0.034 0.000 3/9072 190.0 0.447 0.286 0.557 0.000 0.032 0.000 3/9072 200.0 0.425 0.272 0.530 0.000 0.030 0.000 3/9072 210.0 0.406 0.259 0.505 0.000 0.028 0.000 3/9072 220.0 0.388 0.248 0.483 0.000 0.027 0.000 3/9072 230.0 0.371 0.237 0.462 0.000 0.026 0.000 3/9072 240.0 0.356 0.227 0.443 0.000 0.025 0.000 3/9072 250.0 0.342 0.218 0.426 0.000 0.024 0.000 3/9072 260.0 0.329 0.210 0.410 0.000 0.023 0.000 3/9072 270.0 0.317 0.202 0.395 0.000 0.022 0.000 3/9072 280.0 0.306 0.195 0.381 0.000 0.021 0.000 3/9072 290.0 0.295 0.189 0.368 0.000 0.020 0.000 3/9072 300.0 0.286 0.183 0.356 0.000 0.020 0.000 3/9072 310.0 0.277 0.177 0.345 0.000 0.019 0.000 3/9072 320.0 0.268 0.171 0.334 0.000 0.018 0.000 3/9072 330.0 0.260 0.166 0.324 0.000 0.018 0.000 3/9072 340.0 0.253 0.161 0.315 0.000 0.017 0.000 3/9072 350.0 0.245 0.157 0.306 0.000 0.017 0.000 3/9072 360.0 0.239 0.152 0.297 0.000 0.016 0.000 3/9072 370.0 0.232 0.148 0.289 0.000 0.016 0.000 3/9072 380.0 0.226 0.144 0.282 0.000 0.015 0.000 3/9072 390.0 0.221 0.141 0.275 0.000 0.015 0.000 3/9072 400.0 0.215 0.137 0.268 0.000 0.014 0.000 3/9072 410.0 0.210 0.134 0.261 0.000 0.014 0.000 3/9072 420.0 0.205 0.131 0.255 0.000 0.014 0.000 3/9072 430.0 0.200 0.128 0.249 0.000 0.013 0.000 3/9072 440.0 0.196 0.125 0.244 0.000 0.013 0.000 3/9072 450.0 0.191 0.122 0.238 0.000 0.013 0.000 3/9072 460.0 0.187 0.120 0.233 0.000 0.013 0.000 3/9072 470.0 0.183 0.117 0.228 0.000 0.012 0.000 3/9072 480.0 0.180 0.115 0.224 0.000 0.012 0.000 3/9072 490.0 0.176 0.112 0.219 0.000 0.012 0.000 3/9072 500.0 0.172 0.110 0.215 0.000 0.012 0.000 3/9072 510.0 0.169 0.108 0.211 0.000 0.011 0.000 3/9072 520.0 0.166 0.106 0.207 0.000 0.011 0.000 3/9072 530.0 0.163 0.104 0.203 0.000 0.011 0.000 3/9072 540.0 0.160 0.102 0.199 0.000 0.011 0.000 3/9072 550.0 0.157 0.100 0.195 0.000 0.010 0.000 3/9072 560.0 0.154 0.098 0.192 0.000 0.010 0.000 3/9072 570.0 0.151 0.097 0.189 0.000 0.010 0.000 3/9072 580.0 0.149 0.095 0.185 0.000 0.010 0.000 3/9072 590.0 0.146 0.093 0.182 0.000 0.010 0.000 3/9072 600.0 0.144 0.092 0.179 0.000 0.010 0.000 3/9072 610.0 0.142 0.090 0.176 0.000 0.009 0.000 3/9072 620.0 0.139 0.089 0.173 0.000 0.009 0.000 3/9072 630.0 0.137 0.087 0.171 0.000 0.009 0.000 3/9072 640.0 0.135 0.086 0.168 0.000 0.009 0.000 3/9072 650.0 0.133 0.085 0.165 0.000 0.009 0.000 3/9072 660.0 0.131 0.083 0.163 0.000 0.009 0.000 3/9072 670.0 0.129 0.082 0.161 0.000 0.009 0.000 3/9072 680.0 0.127 0.081 0.158 0.000 0.008 0.000 3/9072 690.0 0.125 0.080 0.156 0.000 0.008 0.000 3/9072 700.0 0.123 0.079 0.154 0.000 0.008 0.000 3/9072 710.0 0.122 0.078 0.152 0.000 0.008 0.000 3/9072 720.0 0.120 0.077 0.149 0.000 0.008 0.000 3/9072 730.0 0.118 0.076 0.147 0.000 0.008 0.000 3/9072 740.0 0.117 0.075 0.145 0.000 0.008 0.000 3/9072 750.0 0.115 0.074 0.143 0.000 0.008 0.000 3/9072 760.0 0.114 0.073 0.142 0.000 0.008 0.000 3/9072 770.0 0.112 0.072 0.140 0.000 0.007 0.000 3/9072 780.0 0.111 0.071 0.138 0.000 0.007 0.000 3/9072 790.0 0.109 0.070 0.136 0.000 0.007 0.000 3/9072 800.0 0.108 0.069 0.135 0.000 0.007 0.000 3/9072 810.0 0.107 0.068 0.133 0.000 0.007 0.000 3/9072 820.0 0.105 0.067 0.131 0.000 0.007 0.000 3/9072 830.0 0.104 0.066 0.130 0.000 0.007 0.000 3/9072 840.0 0.103 0.066 0.128 0.000 0.007 0.000 3/9072 850.0 0.102 0.065 0.127 0.000 0.007 0.000 3/9072 860.0 0.101 0.064 0.125 0.000 0.007 0.000 3/9072 870.0 0.099 0.063 0.124 0.000 0.007 0.000 3/9072 880.0 0.098 0.063 0.122 0.000 0.007 0.000 3/9072 890.0 0.097 0.062 0.121 0.000 0.006 0.000 3/9072 900.0 0.096 0.061 0.120 0.000 0.006 0.000 3/9072 910.0 0.095 0.061 0.118 0.000 0.006 0.000 3/9072 920.0 0.094 0.060 0.117 0.000 0.006 0.000 3/9072 930.0 0.093 0.059 0.116 0.000 0.006 0.000 3/9072 940.0 0.092 0.059 0.115 0.000 0.006 0.000 3/9072 950.0 0.091 0.058 0.113 0.000 0.006 0.000 3/9072 960.0 0.090 0.057 0.112 0.000 0.006 0.000 3/9072 970.0 0.089 0.057 0.111 0.000 0.006 0.000 3/9072 980.0 0.088 0.056 0.110 0.000 0.006 0.000 3/9072 990.0 0.087 0.056 0.109 0.000 0.006 0.000 3/9072 1000.0 0.086 0.055 0.108 0.000 0.006 0.000 3/9072 Thermal conductivity related properties were written into "kappa-m766.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:15:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|