----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:58:49]------------------------- 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: [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.952848249999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.326019089999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.112776170000000 Atomic positions (fractional): *1 Ge 0.16303509561139 0.75000000000000 0.55713192104749 72.640 2 Ge 0.83696490438861 0.25000000000000 0.44286807895251 72.640 3 Ge 0.66303509561139 0.75000000000000 0.94286807895251 72.640 4 Ge 0.33696490438861 0.25000000000000 0.05713192104749 72.640 *5 I 0.47769034221638 0.25000000000000 0.88666004615743 126.904 6 I 0.52230965778362 0.75000000000000 0.11333995384257 126.904 7 I 0.97769034221638 0.25000000000000 0.61333995384257 126.904 8 I 0.02230965778362 0.75000000000000 0.38666004615743 126.904 *9 I 0.33869233462465 0.25000000000000 0.49155651979079 126.904 10 I 0.66130766537535 0.75000000000000 0.50844348020921 126.904 11 I 0.83869233462465 0.25000000000000 0.00844348020921 126.904 12 I 0.16130766537534 0.75000000000000 0.99155651979079 126.904 *13 I 0.20519009077485 0.25000000000000 0.21448616587170 126.904 14 I 0.79480990922515 0.75000000000000 0.78551383412830 126.904 15 I 0.70519009077485 0.25000000000000 0.28551383412830 126.904 16 I 0.29480990922515 0.75000000000000 0.71448616587170 126.904 *17 Tl 0.43400569453544 0.75000000000000 0.32670332869179 204.383 18 Tl 0.56599430546456 0.25000000000000 0.67329667130821 204.383 19 Tl 0.93400569453544 0.75000000000000 0.17329667130821 204.383 20 Tl 0.06599430546456 0.25000000000000 0.82670332869179 204.383 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.952848249999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.326019089999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.112776170000000 Atomic positions (fractional): *1 Ge 0.16303509561139 0.75000000000000 0.55713192104749 72.640 > 1 2 Ge 0.83696490438861 0.25000000000000 0.44286807895251 72.640 > 2 3 Ge 0.66303509561139 0.75000000000000 0.94286807895251 72.640 > 3 4 Ge 0.33696490438861 0.25000000000000 0.05713192104749 72.640 > 4 *5 I 0.47769034221638 0.25000000000000 0.88666004615743 126.904 > 5 6 I 0.52230965778362 0.75000000000000 0.11333995384257 126.904 > 6 7 I 0.97769034221638 0.25000000000000 0.61333995384257 126.904 > 7 8 I 0.02230965778362 0.75000000000000 0.38666004615743 126.904 > 8 *9 I 0.33869233462465 0.25000000000000 0.49155651979079 126.904 > 9 10 I 0.66130766537535 0.75000000000000 0.50844348020921 126.904 > 10 11 I 0.83869233462465 0.25000000000000 0.00844348020921 126.904 > 11 12 I 0.16130766537534 0.75000000000000 0.99155651979079 126.904 > 12 *13 I 0.20519009077485 0.25000000000000 0.21448616587170 126.904 > 13 14 I 0.79480990922515 0.75000000000000 0.78551383412830 126.904 > 14 15 I 0.70519009077485 0.25000000000000 0.28551383412830 126.904 > 15 16 I 0.29480990922515 0.75000000000000 0.71448616587170 126.904 > 16 *17 Tl 0.43400569453544 0.75000000000000 0.32670332869179 204.383 > 17 18 Tl 0.56599430546456 0.25000000000000 0.67329667130821 204.383 > 18 19 Tl 0.93400569453544 0.75000000000000 0.17329667130821 204.383 > 19 20 Tl 0.06599430546456 0.25000000000000 0.82670332869179 204.383 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.905696499999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.978057269999997 0.000000000000000 c 0.000000000000000 0.000000000000000 16.112776170000000 Atomic positions (fractional): *1 Ge 0.08151754780569 0.25000000000000 0.55713192104749 72.640 > 1 2 Ge 0.58151754780569 0.25000000000000 0.55713192104749 72.640 > 1 3 Ge 0.08151754780569 0.58333333333333 0.55713192104749 72.640 > 1 4 Ge 0.58151754780569 0.58333333333333 0.55713192104749 72.640 > 1 5 Ge 0.08151754780569 0.91666666666667 0.55713192104749 72.640 > 1 6 Ge 0.58151754780569 0.91666666666667 0.55713192104749 72.640 > 1 7 Ge 0.41848245219431 0.08333333333333 0.44286807895251 72.640 > 2 8 Ge 0.91848245219431 0.08333333333333 0.44286807895251 72.640 > 2 9 Ge 0.41848245219431 0.41666666666667 0.44286807895251 72.640 > 2 10 Ge 0.91848245219431 0.41666666666667 0.44286807895251 72.640 > 2 11 Ge 0.41848245219431 0.75000000000000 0.44286807895251 72.640 > 2 12 Ge 0.91848245219431 0.75000000000000 0.44286807895251 72.640 > 2 13 Ge 0.33151754780569 0.25000000000000 0.94286807895251 72.640 > 3 14 Ge 0.83151754780569 0.25000000000000 0.94286807895251 72.640 > 3 15 Ge 0.33151754780569 0.58333333333333 0.94286807895251 72.640 > 3 16 Ge 0.83151754780569 0.58333333333333 0.94286807895251 72.640 > 3 17 Ge 0.33151754780569 0.91666666666667 0.94286807895251 72.640 > 3 18 Ge 0.83151754780569 0.91666666666667 0.94286807895251 72.640 > 3 19 Ge 0.16848245219431 0.08333333333333 0.05713192104749 72.640 > 4 20 Ge 0.66848245219431 0.08333333333333 0.05713192104749 72.640 > 4 21 Ge 0.16848245219431 0.41666666666667 0.05713192104749 72.640 > 4 22 Ge 0.66848245219431 0.41666666666667 0.05713192104749 72.640 > 4 23 Ge 0.16848245219431 0.75000000000000 0.05713192104749 72.640 > 4 24 Ge 0.66848245219431 0.75000000000000 0.05713192104749 72.640 > 4 *25 I 0.23884517110819 0.08333333333333 0.88666004615743 126.904 > 5 26 I 0.73884517110819 0.08333333333333 0.88666004615743 126.904 > 5 27 I 0.23884517110819 0.41666666666667 0.88666004615743 126.904 > 5 28 I 0.73884517110819 0.41666666666667 0.88666004615743 126.904 > 5 29 I 0.23884517110819 0.75000000000000 0.88666004615743 126.904 > 5 30 I 0.73884517110819 0.75000000000000 0.88666004615743 126.904 > 5 31 I 0.26115482889181 0.25000000000000 0.11333995384257 126.904 > 6 32 I 0.76115482889181 0.25000000000000 0.11333995384257 126.904 > 6 33 I 0.26115482889181 0.58333333333333 0.11333995384257 126.904 > 6 34 I 0.76115482889181 0.58333333333333 0.11333995384257 126.904 > 6 35 I 0.26115482889181 0.91666666666667 0.11333995384257 126.904 > 6 36 I 0.76115482889181 0.91666666666667 0.11333995384257 126.904 > 6 37 I 0.48884517110819 0.08333333333333 0.61333995384257 126.904 > 7 38 I 0.98884517110819 0.08333333333333 0.61333995384257 126.904 > 7 39 I 0.48884517110819 0.41666666666667 0.61333995384257 126.904 > 7 40 I 0.98884517110819 0.41666666666667 0.61333995384257 126.904 > 7 41 I 0.48884517110819 0.75000000000000 0.61333995384257 126.904 > 7 42 I 0.98884517110819 0.75000000000000 0.61333995384257 126.904 > 7 43 I 0.01115482889181 0.25000000000000 0.38666004615743 126.904 > 8 44 I 0.51115482889181 0.25000000000000 0.38666004615743 126.904 > 8 45 I 0.01115482889181 0.58333333333333 0.38666004615743 126.904 > 8 46 I 0.51115482889181 0.58333333333333 0.38666004615743 126.904 > 8 47 I 0.01115482889181 0.91666666666667 0.38666004615743 126.904 > 8 48 I 0.51115482889181 0.91666666666667 0.38666004615743 126.904 > 8 *49 I 0.16934616731233 0.08333333333333 0.49155651979079 126.904 > 9 50 I 0.66934616731233 0.08333333333333 0.49155651979079 126.904 > 9 51 I 0.16934616731233 0.41666666666667 0.49155651979079 126.904 > 9 52 I 0.66934616731233 0.41666666666667 0.49155651979079 126.904 > 9 53 I 0.16934616731233 0.75000000000000 0.49155651979079 126.904 > 9 54 I 0.66934616731233 0.75000000000000 0.49155651979079 126.904 > 9 55 I 0.33065383268767 0.25000000000000 0.50844348020921 126.904 > 10 56 I 0.83065383268767 0.25000000000000 0.50844348020921 126.904 > 10 57 I 0.33065383268767 0.58333333333333 0.50844348020921 126.904 > 10 58 I 0.83065383268767 0.58333333333333 0.50844348020921 126.904 > 10 59 I 0.33065383268767 0.91666666666667 0.50844348020921 126.904 > 10 60 I 0.83065383268767 0.91666666666667 0.50844348020921 126.904 > 10 61 I 0.41934616731233 0.08333333333333 0.00844348020921 126.904 > 11 62 I 0.91934616731233 0.08333333333333 0.00844348020921 126.904 > 11 63 I 0.41934616731233 0.41666666666667 0.00844348020921 126.904 > 11 64 I 0.91934616731233 0.41666666666667 0.00844348020921 126.904 > 11 65 I 0.41934616731233 0.75000000000000 0.00844348020921 126.904 > 11 66 I 0.91934616731233 0.75000000000000 0.00844348020921 126.904 > 11 67 I 0.08065383268767 0.25000000000000 0.99155651979079 126.904 > 12 68 I 0.58065383268767 0.25000000000000 0.99155651979079 126.904 > 12 69 I 0.08065383268767 0.58333333333333 0.99155651979079 126.904 > 12 70 I 0.58065383268767 0.58333333333333 0.99155651979079 126.904 > 12 71 I 0.08065383268767 0.91666666666667 0.99155651979079 126.904 > 12 72 I 0.58065383268767 0.91666666666667 0.99155651979079 126.904 > 12 *73 I 0.10259504538742 0.08333333333333 0.21448616587170 126.904 > 13 74 I 0.60259504538742 0.08333333333333 0.21448616587170 126.904 > 13 75 I 0.10259504538742 0.41666666666667 0.21448616587170 126.904 > 13 76 I 0.60259504538742 0.41666666666667 0.21448616587170 126.904 > 13 77 I 0.10259504538742 0.75000000000000 0.21448616587170 126.904 > 13 78 I 0.60259504538742 0.75000000000000 0.21448616587170 126.904 > 13 79 I 0.39740495461258 0.25000000000000 0.78551383412830 126.904 > 14 80 I 0.89740495461258 0.25000000000000 0.78551383412830 126.904 > 14 81 I 0.39740495461258 0.58333333333333 0.78551383412830 126.904 > 14 82 I 0.89740495461258 0.58333333333333 0.78551383412830 126.904 > 14 83 I 0.39740495461258 0.91666666666667 0.78551383412830 126.904 > 14 84 I 0.89740495461258 0.91666666666667 0.78551383412830 126.904 > 14 85 I 0.35259504538742 0.08333333333333 0.28551383412830 126.904 > 15 86 I 0.85259504538742 0.08333333333333 0.28551383412830 126.904 > 15 87 I 0.35259504538742 0.41666666666667 0.28551383412830 126.904 > 15 88 I 0.85259504538742 0.41666666666667 0.28551383412830 126.904 > 15 89 I 0.35259504538742 0.75000000000000 0.28551383412830 126.904 > 15 90 I 0.85259504538742 0.75000000000000 0.28551383412830 126.904 > 15 91 I 0.14740495461258 0.25000000000000 0.71448616587170 126.904 > 16 92 I 0.64740495461258 0.25000000000000 0.71448616587170 126.904 > 16 93 I 0.14740495461258 0.58333333333333 0.71448616587170 126.904 > 16 94 I 0.64740495461258 0.58333333333333 0.71448616587170 126.904 > 16 95 I 0.14740495461258 0.91666666666667 0.71448616587170 126.904 > 16 96 I 0.64740495461258 0.91666666666667 0.71448616587170 126.904 > 16 *97 Tl 0.21700284726772 0.25000000000000 0.32670332869179 204.383 > 17 98 Tl 0.71700284726772 0.25000000000000 0.32670332869179 204.383 > 17 99 Tl 0.21700284726772 0.58333333333333 0.32670332869179 204.383 > 17 100 Tl 0.71700284726772 0.58333333333333 0.32670332869179 204.383 > 17 101 Tl 0.21700284726772 0.91666666666667 0.32670332869179 204.383 > 17 102 Tl 0.71700284726772 0.91666666666667 0.32670332869179 204.383 > 17 103 Tl 0.28299715273228 0.08333333333333 0.67329667130821 204.383 > 18 104 Tl 0.78299715273228 0.08333333333333 0.67329667130821 204.383 > 18 105 Tl 0.28299715273228 0.41666666666667 0.67329667130821 204.383 > 18 106 Tl 0.78299715273228 0.41666666666667 0.67329667130821 204.383 > 18 107 Tl 0.28299715273228 0.75000000000000 0.67329667130821 204.383 > 18 108 Tl 0.78299715273228 0.75000000000000 0.67329667130821 204.383 > 18 109 Tl 0.46700284726772 0.25000000000000 0.17329667130821 204.383 > 19 110 Tl 0.96700284726772 0.25000000000000 0.17329667130821 204.383 > 19 111 Tl 0.46700284726772 0.58333333333333 0.17329667130821 204.383 > 19 112 Tl 0.96700284726772 0.58333333333333 0.17329667130821 204.383 > 19 113 Tl 0.46700284726772 0.91666666666667 0.17329667130821 204.383 > 19 114 Tl 0.96700284726772 0.91666666666667 0.17329667130821 204.383 > 19 115 Tl 0.03299715273228 0.08333333333333 0.82670332869179 204.383 > 20 116 Tl 0.53299715273228 0.08333333333333 0.82670332869179 204.383 > 20 117 Tl 0.03299715273228 0.41666666666667 0.82670332869179 204.383 > 20 118 Tl 0.53299715273228 0.41666666666667 0.82670332869179 204.383 > 20 119 Tl 0.03299715273228 0.75000000000000 0.82670332869179 204.383 > 20 120 Tl 0.53299715273228 0.75000000000000 0.82670332869179 204.383 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.4346252 0.0000000 0.0000000 0.0000000 9.2464044 0.0000000 0.0000000 0.0000000 8.8837980 -------------------------- Born effective charges -------------------------- 1 Ge 3.2684587 0.0000000 0.8530432 0.0000000 5.0017261 0.0000000 0.4238321 0.0000000 3.3561642 2 Ge 3.2684587 0.0000000 0.8530432 0.0000000 5.0017261 0.0000000 0.4238321 0.0000000 3.3561642 3 Ge 3.2684587 0.0000000 -0.8530432 0.0000000 5.0017261 0.0000000 -0.4238321 0.0000000 3.3561642 4 Ge 3.2684587 0.0000000 -0.8530432 0.0000000 5.0017261 0.0000000 -0.4238321 0.0000000 3.3561642 5 I -1.8989902 0.0000000 0.4547064 0.0000000 -2.5303909 0.0000000 0.2006929 0.0000000 -2.1036065 6 I -1.8989902 0.0000000 0.4547064 0.0000000 -2.5303909 0.0000000 0.2006929 0.0000000 -2.1036065 7 I -1.8989902 0.0000000 -0.4547064 0.0000000 -2.5303909 0.0000000 -0.2006929 0.0000000 -2.1036065 8 I -1.8989902 0.0000000 -0.4547064 0.0000000 -2.5303909 0.0000000 -0.2006929 0.0000000 -2.1036065 9 I -1.6924792 0.0000000 0.7806265 0.0000000 -3.2256622 0.0000000 0.5813340 0.0000000 -1.6193093 10 I -1.6924792 0.0000000 0.7806265 0.0000000 -3.2256622 0.0000000 0.5813340 0.0000000 -1.6193093 11 I -1.6924792 0.0000000 -0.7806265 0.0000000 -3.2256622 0.0000000 -0.5813340 0.0000000 -1.6193093 12 I -1.6924792 0.0000000 -0.7806265 0.0000000 -3.2256622 0.0000000 -0.5813340 0.0000000 -1.6193093 13 I -2.1424377 0.0000000 0.5604681 0.0000000 -1.1945781 0.0000000 0.4806780 0.0000000 -2.3570983 14 I -2.1424377 0.0000000 0.5604681 0.0000000 -1.1945781 0.0000000 0.4806780 0.0000000 -2.3570983 15 I -2.1424377 0.0000000 -0.5604681 0.0000000 -1.1945781 0.0000000 -0.4806780 0.0000000 -2.3570983 16 I -2.1424377 0.0000000 -0.5604681 0.0000000 -1.1945781 0.0000000 -0.4806780 0.0000000 -2.3570983 17 Tl 2.4654484 0.0000000 -0.1494369 0.0000000 1.9489051 0.0000000 0.2499263 0.0000000 2.7238498 18 Tl 2.4654484 0.0000000 -0.1494369 0.0000000 1.9489051 0.0000000 0.2499263 0.0000000 2.7238498 19 Tl 2.4654484 0.0000000 0.1494369 0.0000000 1.9489051 0.0000000 -0.2499263 0.0000000 2.7238498 20 Tl 2.4654484 0.0000000 0.1494369 0.0000000 1.9489051 0.0000000 -0.2499263 0.0000000 2.7238498 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1490 Number of blocks in projector: 1490 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: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1490, 1465), data: False |-- (200, 200), data: True |-- (200, 200), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 390), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 320 - Time: 2.220 Solver_block: 200 / 320 - Time: 2.159 Solver_block: 300 / 320 - Time: 2.167 Solver_block: 320 / 320 - Time: 0.651 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 7.264 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1490 Number of blocks in projector: 1490 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: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1490, 1465), data: False |-- (200, 200), data: True |-- (200, 200), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 390), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:59:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:59:16]------------------------- 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): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.952848249999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.326019089999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.112776170000000 Atomic positions (fractional): 1 Ge 0.16303509561139 0.75000000000000 0.55713192104749 72.640 2 Ge 0.83696490438861 0.25000000000000 0.44286807895251 72.640 3 Ge 0.66303509561139 0.75000000000000 0.94286807895251 72.640 4 Ge 0.33696490438861 0.25000000000000 0.05713192104749 72.640 5 I 0.47769034221638 0.25000000000000 0.88666004615743 126.904 6 I 0.52230965778362 0.75000000000000 0.11333995384257 126.904 7 I 0.97769034221638 0.25000000000000 0.61333995384257 126.904 8 I 0.02230965778362 0.75000000000000 0.38666004615743 126.904 9 I 0.33869233462465 0.25000000000000 0.49155651979079 126.904 10 I 0.66130766537535 0.75000000000000 0.50844348020921 126.904 11 I 0.83869233462465 0.25000000000000 0.00844348020921 126.904 12 I 0.16130766537534 0.75000000000000 0.99155651979079 126.904 13 I 0.20519009077485 0.25000000000000 0.21448616587170 126.904 14 I 0.79480990922515 0.75000000000000 0.78551383412830 126.904 15 I 0.70519009077485 0.25000000000000 0.28551383412830 126.904 16 I 0.29480990922515 0.75000000000000 0.71448616587170 126.904 17 Tl 0.43400569453544 0.75000000000000 0.32670332869179 204.383 18 Tl 0.56599430546456 0.25000000000000 0.67329667130821 204.383 19 Tl 0.93400569453544 0.75000000000000 0.17329667130821 204.383 20 Tl 0.06599430546456 0.25000000000000 0.82670332869179 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.905696499999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.978057269999997 0.000000000000000 c 0.000000000000000 0.000000000000000 16.112776170000000 Atomic positions (fractional): 1 Ge 0.08151754780569 0.25000000000000 0.55713192104749 72.640 > 1 2 Ge 0.58151754780569 0.25000000000000 0.55713192104749 72.640 > 1 3 Ge 0.08151754780569 0.58333333333333 0.55713192104749 72.640 > 1 4 Ge 0.58151754780569 0.58333333333333 0.55713192104749 72.640 > 1 5 Ge 0.08151754780569 0.91666666666667 0.55713192104749 72.640 > 1 6 Ge 0.58151754780569 0.91666666666667 0.55713192104749 72.640 > 1 7 Ge 0.41848245219431 0.08333333333333 0.44286807895251 72.640 > 7 8 Ge 0.91848245219431 0.08333333333333 0.44286807895251 72.640 > 7 9 Ge 0.41848245219431 0.41666666666667 0.44286807895251 72.640 > 7 10 Ge 0.91848245219431 0.41666666666667 0.44286807895251 72.640 > 7 11 Ge 0.41848245219431 0.75000000000000 0.44286807895251 72.640 > 7 12 Ge 0.91848245219431 0.75000000000000 0.44286807895251 72.640 > 7 13 Ge 0.33151754780569 0.25000000000000 0.94286807895251 72.640 > 13 14 Ge 0.83151754780569 0.25000000000000 0.94286807895251 72.640 > 13 15 Ge 0.33151754780569 0.58333333333333 0.94286807895251 72.640 > 13 16 Ge 0.83151754780569 0.58333333333333 0.94286807895251 72.640 > 13 17 Ge 0.33151754780569 0.91666666666667 0.94286807895251 72.640 > 13 18 Ge 0.83151754780569 0.91666666666667 0.94286807895251 72.640 > 13 19 Ge 0.16848245219431 0.08333333333333 0.05713192104749 72.640 > 19 20 Ge 0.66848245219431 0.08333333333333 0.05713192104749 72.640 > 19 21 Ge 0.16848245219431 0.41666666666667 0.05713192104749 72.640 > 19 22 Ge 0.66848245219431 0.41666666666667 0.05713192104749 72.640 > 19 23 Ge 0.16848245219431 0.75000000000000 0.05713192104749 72.640 > 19 24 Ge 0.66848245219431 0.75000000000000 0.05713192104749 72.640 > 19 25 I 0.23884517110819 0.08333333333333 0.88666004615743 126.904 > 25 26 I 0.73884517110819 0.08333333333333 0.88666004615743 126.904 > 25 27 I 0.23884517110819 0.41666666666667 0.88666004615743 126.904 > 25 28 I 0.73884517110819 0.41666666666667 0.88666004615743 126.904 > 25 29 I 0.23884517110819 0.75000000000000 0.88666004615743 126.904 > 25 30 I 0.73884517110819 0.75000000000000 0.88666004615743 126.904 > 25 31 I 0.26115482889181 0.25000000000000 0.11333995384257 126.904 > 31 32 I 0.76115482889181 0.25000000000000 0.11333995384257 126.904 > 31 33 I 0.26115482889181 0.58333333333333 0.11333995384257 126.904 > 31 34 I 0.76115482889181 0.58333333333333 0.11333995384257 126.904 > 31 35 I 0.26115482889181 0.91666666666667 0.11333995384257 126.904 > 31 36 I 0.76115482889181 0.91666666666667 0.11333995384257 126.904 > 31 37 I 0.48884517110819 0.08333333333333 0.61333995384257 126.904 > 37 38 I 0.98884517110819 0.08333333333333 0.61333995384257 126.904 > 37 39 I 0.48884517110819 0.41666666666667 0.61333995384257 126.904 > 37 40 I 0.98884517110819 0.41666666666667 0.61333995384257 126.904 > 37 41 I 0.48884517110819 0.75000000000000 0.61333995384257 126.904 > 37 42 I 0.98884517110819 0.75000000000000 0.61333995384257 126.904 > 37 43 I 0.01115482889181 0.25000000000000 0.38666004615743 126.904 > 43 44 I 0.51115482889181 0.25000000000000 0.38666004615743 126.904 > 43 45 I 0.01115482889181 0.58333333333333 0.38666004615743 126.904 > 43 46 I 0.51115482889181 0.58333333333333 0.38666004615743 126.904 > 43 47 I 0.01115482889181 0.91666666666667 0.38666004615743 126.904 > 43 48 I 0.51115482889181 0.91666666666667 0.38666004615743 126.904 > 43 49 I 0.16934616731233 0.08333333333333 0.49155651979079 126.904 > 49 50 I 0.66934616731233 0.08333333333333 0.49155651979079 126.904 > 49 51 I 0.16934616731233 0.41666666666667 0.49155651979079 126.904 > 49 52 I 0.66934616731233 0.41666666666667 0.49155651979079 126.904 > 49 53 I 0.16934616731233 0.75000000000000 0.49155651979079 126.904 > 49 54 I 0.66934616731233 0.75000000000000 0.49155651979079 126.904 > 49 55 I 0.33065383268767 0.25000000000000 0.50844348020921 126.904 > 55 56 I 0.83065383268767 0.25000000000000 0.50844348020921 126.904 > 55 57 I 0.33065383268767 0.58333333333333 0.50844348020921 126.904 > 55 58 I 0.83065383268767 0.58333333333333 0.50844348020921 126.904 > 55 59 I 0.33065383268767 0.91666666666667 0.50844348020921 126.904 > 55 60 I 0.83065383268767 0.91666666666667 0.50844348020921 126.904 > 55 61 I 0.41934616731233 0.08333333333333 0.00844348020921 126.904 > 61 62 I 0.91934616731233 0.08333333333333 0.00844348020921 126.904 > 61 63 I 0.41934616731233 0.41666666666667 0.00844348020921 126.904 > 61 64 I 0.91934616731233 0.41666666666667 0.00844348020921 126.904 > 61 65 I 0.41934616731233 0.75000000000000 0.00844348020921 126.904 > 61 66 I 0.91934616731233 0.75000000000000 0.00844348020921 126.904 > 61 67 I 0.08065383268767 0.25000000000000 0.99155651979079 126.904 > 67 68 I 0.58065383268767 0.25000000000000 0.99155651979079 126.904 > 67 69 I 0.08065383268767 0.58333333333333 0.99155651979079 126.904 > 67 70 I 0.58065383268767 0.58333333333333 0.99155651979079 126.904 > 67 71 I 0.08065383268767 0.91666666666667 0.99155651979079 126.904 > 67 72 I 0.58065383268767 0.91666666666667 0.99155651979079 126.904 > 67 73 I 0.10259504538742 0.08333333333333 0.21448616587170 126.904 > 73 74 I 0.60259504538742 0.08333333333333 0.21448616587170 126.904 > 73 75 I 0.10259504538742 0.41666666666667 0.21448616587170 126.904 > 73 76 I 0.60259504538742 0.41666666666667 0.21448616587170 126.904 > 73 77 I 0.10259504538742 0.75000000000000 0.21448616587170 126.904 > 73 78 I 0.60259504538742 0.75000000000000 0.21448616587170 126.904 > 73 79 I 0.39740495461258 0.25000000000000 0.78551383412830 126.904 > 79 80 I 0.89740495461258 0.25000000000000 0.78551383412830 126.904 > 79 81 I 0.39740495461258 0.58333333333333 0.78551383412830 126.904 > 79 82 I 0.89740495461258 0.58333333333333 0.78551383412830 126.904 > 79 83 I 0.39740495461258 0.91666666666667 0.78551383412830 126.904 > 79 84 I 0.89740495461258 0.91666666666667 0.78551383412830 126.904 > 79 85 I 0.35259504538742 0.08333333333333 0.28551383412830 126.904 > 85 86 I 0.85259504538742 0.08333333333333 0.28551383412830 126.904 > 85 87 I 0.35259504538742 0.41666666666667 0.28551383412830 126.904 > 85 88 I 0.85259504538742 0.41666666666667 0.28551383412830 126.904 > 85 89 I 0.35259504538742 0.75000000000000 0.28551383412830 126.904 > 85 90 I 0.85259504538742 0.75000000000000 0.28551383412830 126.904 > 85 91 I 0.14740495461258 0.25000000000000 0.71448616587170 126.904 > 91 92 I 0.64740495461258 0.25000000000000 0.71448616587170 126.904 > 91 93 I 0.14740495461258 0.58333333333333 0.71448616587170 126.904 > 91 94 I 0.64740495461258 0.58333333333333 0.71448616587170 126.904 > 91 95 I 0.14740495461258 0.91666666666667 0.71448616587170 126.904 > 91 96 I 0.64740495461258 0.91666666666667 0.71448616587170 126.904 > 91 97 Tl 0.21700284726772 0.25000000000000 0.32670332869179 204.383 > 97 98 Tl 0.71700284726772 0.25000000000000 0.32670332869179 204.383 > 97 99 Tl 0.21700284726772 0.58333333333333 0.32670332869179 204.383 > 97 100 Tl 0.71700284726772 0.58333333333333 0.32670332869179 204.383 > 97 101 Tl 0.21700284726772 0.91666666666667 0.32670332869179 204.383 > 97 102 Tl 0.71700284726772 0.91666666666667 0.32670332869179 204.383 > 97 103 Tl 0.28299715273228 0.08333333333333 0.67329667130821 204.383 > 103 104 Tl 0.78299715273228 0.08333333333333 0.67329667130821 204.383 > 103 105 Tl 0.28299715273228 0.41666666666667 0.67329667130821 204.383 > 103 106 Tl 0.78299715273228 0.41666666666667 0.67329667130821 204.383 > 103 107 Tl 0.28299715273228 0.75000000000000 0.67329667130821 204.383 > 103 108 Tl 0.78299715273228 0.75000000000000 0.67329667130821 204.383 > 103 109 Tl 0.46700284726772 0.25000000000000 0.17329667130821 204.383 > 109 110 Tl 0.96700284726772 0.25000000000000 0.17329667130821 204.383 > 109 111 Tl 0.46700284726772 0.58333333333333 0.17329667130821 204.383 > 109 112 Tl 0.96700284726772 0.58333333333333 0.17329667130821 204.383 > 109 113 Tl 0.46700284726772 0.91666666666667 0.17329667130821 204.383 > 109 114 Tl 0.96700284726772 0.91666666666667 0.17329667130821 204.383 > 109 115 Tl 0.03299715273228 0.08333333333333 0.82670332869179 204.383 > 115 116 Tl 0.53299715273228 0.08333333333333 0.82670332869179 204.383 > 115 117 Tl 0.03299715273228 0.41666666666667 0.82670332869179 204.383 > 115 118 Tl 0.53299715273228 0.41666666666667 0.82670332869179 204.383 > 115 119 Tl 0.03299715273228 0.75000000000000 0.82670332869179 204.383 > 115 120 Tl 0.53299715273228 0.75000000000000 0.82670332869179 204.383 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.4346252 0.0000000 0.0000000 0.0000000 9.2464044 0.0000000 0.0000000 0.0000000 8.8837980 -------------------------- Born effective charges -------------------------- 1 Ge 3.2684587 0.0000000 0.8530432 0.0000000 5.0017261 0.0000000 0.4238321 0.0000000 3.3561642 2 Ge 3.2684587 0.0000000 0.8530432 0.0000000 5.0017261 0.0000000 0.4238321 0.0000000 3.3561642 3 Ge 3.2684587 0.0000000 -0.8530432 0.0000000 5.0017261 0.0000000 -0.4238321 0.0000000 3.3561642 4 Ge 3.2684587 0.0000000 -0.8530432 0.0000000 5.0017261 0.0000000 -0.4238321 0.0000000 3.3561642 5 I -1.8989902 0.0000000 0.4547064 0.0000000 -2.5303909 0.0000000 0.2006929 0.0000000 -2.1036065 6 I -1.8989902 0.0000000 0.4547064 0.0000000 -2.5303909 0.0000000 0.2006929 0.0000000 -2.1036065 7 I -1.8989902 0.0000000 -0.4547064 0.0000000 -2.5303909 0.0000000 -0.2006929 0.0000000 -2.1036065 8 I -1.8989902 0.0000000 -0.4547064 0.0000000 -2.5303909 0.0000000 -0.2006929 0.0000000 -2.1036065 9 I -1.6924792 0.0000000 0.7806265 0.0000000 -3.2256622 0.0000000 0.5813340 0.0000000 -1.6193093 10 I -1.6924792 0.0000000 0.7806265 0.0000000 -3.2256622 0.0000000 0.5813340 0.0000000 -1.6193093 11 I -1.6924792 0.0000000 -0.7806265 0.0000000 -3.2256622 0.0000000 -0.5813340 0.0000000 -1.6193093 12 I -1.6924792 0.0000000 -0.7806265 0.0000000 -3.2256622 0.0000000 -0.5813340 0.0000000 -1.6193093 13 I -2.1424377 0.0000000 0.5604681 0.0000000 -1.1945781 0.0000000 0.4806780 0.0000000 -2.3570983 14 I -2.1424377 0.0000000 0.5604681 0.0000000 -1.1945781 0.0000000 0.4806780 0.0000000 -2.3570983 15 I -2.1424377 0.0000000 -0.5604681 0.0000000 -1.1945781 0.0000000 -0.4806780 0.0000000 -2.3570983 16 I -2.1424377 0.0000000 -0.5604681 0.0000000 -1.1945781 0.0000000 -0.4806780 0.0000000 -2.3570983 17 Tl 2.4654484 0.0000000 -0.1494369 0.0000000 1.9489051 0.0000000 0.2499263 0.0000000 2.7238498 18 Tl 2.4654484 0.0000000 -0.1494369 0.0000000 1.9489051 0.0000000 0.2499263 0.0000000 2.7238498 19 Tl 2.4654484 0.0000000 0.1494369 0.0000000 1.9489051 0.0000000 -0.2499263 0.0000000 2.7238498 20 Tl 2.4654484 0.0000000 0.1494369 0.0000000 1.9489051 0.0000000 -0.2499263 0.0000000 2.7238498 ---------------------------------------------------------------------------- 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) 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 07:59:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:59:37]------------------------- 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): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.952848249999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.326019089999999 0.000000000000000 c 0.000000000000000 0.000000000000000 16.112776170000000 Atomic positions (fractional): 1 Ge 0.16303509561139 0.75000000000000 0.55713192104749 72.640 2 Ge 0.83696490438861 0.25000000000000 0.44286807895251 72.640 3 Ge 0.66303509561139 0.75000000000000 0.94286807895251 72.640 4 Ge 0.33696490438861 0.25000000000000 0.05713192104749 72.640 5 I 0.47769034221638 0.25000000000000 0.88666004615743 126.904 6 I 0.52230965778362 0.75000000000000 0.11333995384257 126.904 7 I 0.97769034221638 0.25000000000000 0.61333995384257 126.904 8 I 0.02230965778362 0.75000000000000 0.38666004615743 126.904 9 I 0.33869233462465 0.25000000000000 0.49155651979079 126.904 10 I 0.66130766537535 0.75000000000000 0.50844348020921 126.904 11 I 0.83869233462465 0.25000000000000 0.00844348020921 126.904 12 I 0.16130766537534 0.75000000000000 0.99155651979079 126.904 13 I 0.20519009077485 0.25000000000000 0.21448616587170 126.904 14 I 0.79480990922515 0.75000000000000 0.78551383412830 126.904 15 I 0.70519009077485 0.25000000000000 0.28551383412830 126.904 16 I 0.29480990922515 0.75000000000000 0.71448616587170 126.904 17 Tl 0.43400569453544 0.75000000000000 0.32670332869179 204.383 18 Tl 0.56599430546456 0.25000000000000 0.67329667130821 204.383 19 Tl 0.93400569453544 0.75000000000000 0.17329667130821 204.383 20 Tl 0.06599430546456 0.25000000000000 0.82670332869179 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.905696499999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.978057269999997 0.000000000000000 c 0.000000000000000 0.000000000000000 16.112776170000000 Atomic positions (fractional): 1 Ge 0.08151754780569 0.25000000000000 0.55713192104749 72.640 > 1 2 Ge 0.58151754780569 0.25000000000000 0.55713192104749 72.640 > 1 3 Ge 0.08151754780569 0.58333333333333 0.55713192104749 72.640 > 1 4 Ge 0.58151754780569 0.58333333333333 0.55713192104749 72.640 > 1 5 Ge 0.08151754780569 0.91666666666667 0.55713192104749 72.640 > 1 6 Ge 0.58151754780569 0.91666666666667 0.55713192104749 72.640 > 1 7 Ge 0.41848245219431 0.08333333333333 0.44286807895251 72.640 > 7 8 Ge 0.91848245219431 0.08333333333333 0.44286807895251 72.640 > 7 9 Ge 0.41848245219431 0.41666666666667 0.44286807895251 72.640 > 7 10 Ge 0.91848245219431 0.41666666666667 0.44286807895251 72.640 > 7 11 Ge 0.41848245219431 0.75000000000000 0.44286807895251 72.640 > 7 12 Ge 0.91848245219431 0.75000000000000 0.44286807895251 72.640 > 7 13 Ge 0.33151754780569 0.25000000000000 0.94286807895251 72.640 > 13 14 Ge 0.83151754780569 0.25000000000000 0.94286807895251 72.640 > 13 15 Ge 0.33151754780569 0.58333333333333 0.94286807895251 72.640 > 13 16 Ge 0.83151754780569 0.58333333333333 0.94286807895251 72.640 > 13 17 Ge 0.33151754780569 0.91666666666667 0.94286807895251 72.640 > 13 18 Ge 0.83151754780569 0.91666666666667 0.94286807895251 72.640 > 13 19 Ge 0.16848245219431 0.08333333333333 0.05713192104749 72.640 > 19 20 Ge 0.66848245219431 0.08333333333333 0.05713192104749 72.640 > 19 21 Ge 0.16848245219431 0.41666666666667 0.05713192104749 72.640 > 19 22 Ge 0.66848245219431 0.41666666666667 0.05713192104749 72.640 > 19 23 Ge 0.16848245219431 0.75000000000000 0.05713192104749 72.640 > 19 24 Ge 0.66848245219431 0.75000000000000 0.05713192104749 72.640 > 19 25 I 0.23884517110819 0.08333333333333 0.88666004615743 126.904 > 25 26 I 0.73884517110819 0.08333333333333 0.88666004615743 126.904 > 25 27 I 0.23884517110819 0.41666666666667 0.88666004615743 126.904 > 25 28 I 0.73884517110819 0.41666666666667 0.88666004615743 126.904 > 25 29 I 0.23884517110819 0.75000000000000 0.88666004615743 126.904 > 25 30 I 0.73884517110819 0.75000000000000 0.88666004615743 126.904 > 25 31 I 0.26115482889181 0.25000000000000 0.11333995384257 126.904 > 31 32 I 0.76115482889181 0.25000000000000 0.11333995384257 126.904 > 31 33 I 0.26115482889181 0.58333333333333 0.11333995384257 126.904 > 31 34 I 0.76115482889181 0.58333333333333 0.11333995384257 126.904 > 31 35 I 0.26115482889181 0.91666666666667 0.11333995384257 126.904 > 31 36 I 0.76115482889181 0.91666666666667 0.11333995384257 126.904 > 31 37 I 0.48884517110819 0.08333333333333 0.61333995384257 126.904 > 37 38 I 0.98884517110819 0.08333333333333 0.61333995384257 126.904 > 37 39 I 0.48884517110819 0.41666666666667 0.61333995384257 126.904 > 37 40 I 0.98884517110819 0.41666666666667 0.61333995384257 126.904 > 37 41 I 0.48884517110819 0.75000000000000 0.61333995384257 126.904 > 37 42 I 0.98884517110819 0.75000000000000 0.61333995384257 126.904 > 37 43 I 0.01115482889181 0.25000000000000 0.38666004615743 126.904 > 43 44 I 0.51115482889181 0.25000000000000 0.38666004615743 126.904 > 43 45 I 0.01115482889181 0.58333333333333 0.38666004615743 126.904 > 43 46 I 0.51115482889181 0.58333333333333 0.38666004615743 126.904 > 43 47 I 0.01115482889181 0.91666666666667 0.38666004615743 126.904 > 43 48 I 0.51115482889181 0.91666666666667 0.38666004615743 126.904 > 43 49 I 0.16934616731233 0.08333333333333 0.49155651979079 126.904 > 49 50 I 0.66934616731233 0.08333333333333 0.49155651979079 126.904 > 49 51 I 0.16934616731233 0.41666666666667 0.49155651979079 126.904 > 49 52 I 0.66934616731233 0.41666666666667 0.49155651979079 126.904 > 49 53 I 0.16934616731233 0.75000000000000 0.49155651979079 126.904 > 49 54 I 0.66934616731233 0.75000000000000 0.49155651979079 126.904 > 49 55 I 0.33065383268767 0.25000000000000 0.50844348020921 126.904 > 55 56 I 0.83065383268767 0.25000000000000 0.50844348020921 126.904 > 55 57 I 0.33065383268767 0.58333333333333 0.50844348020921 126.904 > 55 58 I 0.83065383268767 0.58333333333333 0.50844348020921 126.904 > 55 59 I 0.33065383268767 0.91666666666667 0.50844348020921 126.904 > 55 60 I 0.83065383268767 0.91666666666667 0.50844348020921 126.904 > 55 61 I 0.41934616731233 0.08333333333333 0.00844348020921 126.904 > 61 62 I 0.91934616731233 0.08333333333333 0.00844348020921 126.904 > 61 63 I 0.41934616731233 0.41666666666667 0.00844348020921 126.904 > 61 64 I 0.91934616731233 0.41666666666667 0.00844348020921 126.904 > 61 65 I 0.41934616731233 0.75000000000000 0.00844348020921 126.904 > 61 66 I 0.91934616731233 0.75000000000000 0.00844348020921 126.904 > 61 67 I 0.08065383268767 0.25000000000000 0.99155651979079 126.904 > 67 68 I 0.58065383268767 0.25000000000000 0.99155651979079 126.904 > 67 69 I 0.08065383268767 0.58333333333333 0.99155651979079 126.904 > 67 70 I 0.58065383268767 0.58333333333333 0.99155651979079 126.904 > 67 71 I 0.08065383268767 0.91666666666667 0.99155651979079 126.904 > 67 72 I 0.58065383268767 0.91666666666667 0.99155651979079 126.904 > 67 73 I 0.10259504538742 0.08333333333333 0.21448616587170 126.904 > 73 74 I 0.60259504538742 0.08333333333333 0.21448616587170 126.904 > 73 75 I 0.10259504538742 0.41666666666667 0.21448616587170 126.904 > 73 76 I 0.60259504538742 0.41666666666667 0.21448616587170 126.904 > 73 77 I 0.10259504538742 0.75000000000000 0.21448616587170 126.904 > 73 78 I 0.60259504538742 0.75000000000000 0.21448616587170 126.904 > 73 79 I 0.39740495461258 0.25000000000000 0.78551383412830 126.904 > 79 80 I 0.89740495461258 0.25000000000000 0.78551383412830 126.904 > 79 81 I 0.39740495461258 0.58333333333333 0.78551383412830 126.904 > 79 82 I 0.89740495461258 0.58333333333333 0.78551383412830 126.904 > 79 83 I 0.39740495461258 0.91666666666667 0.78551383412830 126.904 > 79 84 I 0.89740495461258 0.91666666666667 0.78551383412830 126.904 > 79 85 I 0.35259504538742 0.08333333333333 0.28551383412830 126.904 > 85 86 I 0.85259504538742 0.08333333333333 0.28551383412830 126.904 > 85 87 I 0.35259504538742 0.41666666666667 0.28551383412830 126.904 > 85 88 I 0.85259504538742 0.41666666666667 0.28551383412830 126.904 > 85 89 I 0.35259504538742 0.75000000000000 0.28551383412830 126.904 > 85 90 I 0.85259504538742 0.75000000000000 0.28551383412830 126.904 > 85 91 I 0.14740495461258 0.25000000000000 0.71448616587170 126.904 > 91 92 I 0.64740495461258 0.25000000000000 0.71448616587170 126.904 > 91 93 I 0.14740495461258 0.58333333333333 0.71448616587170 126.904 > 91 94 I 0.64740495461258 0.58333333333333 0.71448616587170 126.904 > 91 95 I 0.14740495461258 0.91666666666667 0.71448616587170 126.904 > 91 96 I 0.64740495461258 0.91666666666667 0.71448616587170 126.904 > 91 97 Tl 0.21700284726772 0.25000000000000 0.32670332869179 204.383 > 97 98 Tl 0.71700284726772 0.25000000000000 0.32670332869179 204.383 > 97 99 Tl 0.21700284726772 0.58333333333333 0.32670332869179 204.383 > 97 100 Tl 0.71700284726772 0.58333333333333 0.32670332869179 204.383 > 97 101 Tl 0.21700284726772 0.91666666666667 0.32670332869179 204.383 > 97 102 Tl 0.71700284726772 0.91666666666667 0.32670332869179 204.383 > 97 103 Tl 0.28299715273228 0.08333333333333 0.67329667130821 204.383 > 103 104 Tl 0.78299715273228 0.08333333333333 0.67329667130821 204.383 > 103 105 Tl 0.28299715273228 0.41666666666667 0.67329667130821 204.383 > 103 106 Tl 0.78299715273228 0.41666666666667 0.67329667130821 204.383 > 103 107 Tl 0.28299715273228 0.75000000000000 0.67329667130821 204.383 > 103 108 Tl 0.78299715273228 0.75000000000000 0.67329667130821 204.383 > 103 109 Tl 0.46700284726772 0.25000000000000 0.17329667130821 204.383 > 109 110 Tl 0.96700284726772 0.25000000000000 0.17329667130821 204.383 > 109 111 Tl 0.46700284726772 0.58333333333333 0.17329667130821 204.383 > 109 112 Tl 0.96700284726772 0.58333333333333 0.17329667130821 204.383 > 109 113 Tl 0.46700284726772 0.91666666666667 0.17329667130821 204.383 > 109 114 Tl 0.96700284726772 0.91666666666667 0.17329667130821 204.383 > 109 115 Tl 0.03299715273228 0.08333333333333 0.82670332869179 204.383 > 115 116 Tl 0.53299715273228 0.08333333333333 0.82670332869179 204.383 > 115 117 Tl 0.03299715273228 0.41666666666667 0.82670332869179 204.383 > 115 118 Tl 0.53299715273228 0.41666666666667 0.82670332869179 204.383 > 115 119 Tl 0.03299715273228 0.75000000000000 0.82670332869179 204.383 > 115 120 Tl 0.53299715273228 0.75000000000000 0.82670332869179 204.383 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.4346252 0.0000000 0.0000000 0.0000000 9.2464044 0.0000000 0.0000000 0.0000000 8.8837980 -------------------------- Born effective charges -------------------------- 1 Ge 3.2684587 0.0000000 0.8530432 0.0000000 5.0017261 0.0000000 0.4238321 0.0000000 3.3561642 2 Ge 3.2684587 0.0000000 0.8530432 0.0000000 5.0017261 0.0000000 0.4238321 0.0000000 3.3561642 3 Ge 3.2684587 0.0000000 -0.8530432 0.0000000 5.0017261 0.0000000 -0.4238321 0.0000000 3.3561642 4 Ge 3.2684587 0.0000000 -0.8530432 0.0000000 5.0017261 0.0000000 -0.4238321 0.0000000 3.3561642 5 I -1.8989902 0.0000000 0.4547064 0.0000000 -2.5303909 0.0000000 0.2006929 0.0000000 -2.1036065 6 I -1.8989902 0.0000000 0.4547064 0.0000000 -2.5303909 0.0000000 0.2006929 0.0000000 -2.1036065 7 I -1.8989902 0.0000000 -0.4547064 0.0000000 -2.5303909 0.0000000 -0.2006929 0.0000000 -2.1036065 8 I -1.8989902 0.0000000 -0.4547064 0.0000000 -2.5303909 0.0000000 -0.2006929 0.0000000 -2.1036065 9 I -1.6924792 0.0000000 0.7806265 0.0000000 -3.2256622 0.0000000 0.5813340 0.0000000 -1.6193093 10 I -1.6924792 0.0000000 0.7806265 0.0000000 -3.2256622 0.0000000 0.5813340 0.0000000 -1.6193093 11 I -1.6924792 0.0000000 -0.7806265 0.0000000 -3.2256622 0.0000000 -0.5813340 0.0000000 -1.6193093 12 I -1.6924792 0.0000000 -0.7806265 0.0000000 -3.2256622 0.0000000 -0.5813340 0.0000000 -1.6193093 13 I -2.1424377 0.0000000 0.5604681 0.0000000 -1.1945781 0.0000000 0.4806780 0.0000000 -2.3570983 14 I -2.1424377 0.0000000 0.5604681 0.0000000 -1.1945781 0.0000000 0.4806780 0.0000000 -2.3570983 15 I -2.1424377 0.0000000 -0.5604681 0.0000000 -1.1945781 0.0000000 -0.4806780 0.0000000 -2.3570983 16 I -2.1424377 0.0000000 -0.5604681 0.0000000 -1.1945781 0.0000000 -0.4806780 0.0000000 -2.3570983 17 Tl 2.4654484 0.0000000 -0.1494369 0.0000000 1.9489051 0.0000000 0.2499263 0.0000000 2.7238498 18 Tl 2.4654484 0.0000000 -0.1494369 0.0000000 1.9489051 0.0000000 0.2499263 0.0000000 2.7238498 19 Tl 2.4654484 0.0000000 0.1494369 0.0000000 1.9489051 0.0000000 -0.2499263 0.0000000 2.7238498 20 Tl 2.4654484 0.0000000 0.1494369 0.0000000 1.9489051 0.0000000 -0.2499263 0.0000000 2.7238498 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 12 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.47, Number of G-points: 283, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 42 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 0.398 ( 0.000 0.000 0.000) 0.000 0.582 ( 0.000 0.000 0.000) 0.000 0.677 ( 0.000 0.000 0.000) 0.000 0.685 ( 0.000 0.000 0.000) 0.000 0.686 ( 0.000 0.000 0.000) 0.000 0.813 ( 0.000 0.000 0.000) 0.000 0.836 ( 0.000 0.000 0.000) 0.000 0.870 ( 0.000 0.000 0.000) 0.000 0.913 ( 0.000 0.000 0.000) 0.000 0.931 ( 0.000 0.000 0.000) 0.000 1.004 ( 0.000 0.000 0.000) 0.000 1.022 ( 0.000 0.000 0.000) 0.000 1.048 ( 0.000 0.000 0.000) 0.000 1.069 ( 0.000 0.000 0.000) 0.000 1.090 ( 0.000 0.000 0.000) 0.000 1.174 ( 0.000 0.000 0.000) 0.000 1.207 ( 0.000 0.000 0.000) 0.000 1.273 ( 0.000 0.000 0.000) 0.000 1.273 ( 0.000 0.000 0.000) 0.000 1.383 ( 0.000 0.000 0.000) 0.000 1.483 ( 0.000 0.000 0.000) 0.000 1.501 ( 0.000 0.000 0.000) 0.000 1.554 ( 0.000 0.000 0.000) 0.000 1.557 ( 0.000 0.000 0.000) 0.000 1.586 ( 0.000 0.000 0.000) 0.000 1.587 ( 0.000 0.000 0.000) 0.000 1.661 ( 0.000 0.000 0.000) 0.000 1.715 ( 0.000 0.000 0.000) 0.000 1.723 ( 0.000 0.000 0.000) 0.000 1.840 ( 0.000 0.000 0.000) 0.000 1.965 ( 0.000 0.000 0.000) 0.000 2.014 ( 0.000 0.000 0.000) 0.000 2.029 ( 0.000 0.000 0.000) 0.000 2.119 ( 0.000 0.000 0.000) 0.000 2.140 ( 0.000 0.000 0.000) 0.000 2.259 ( 0.000 0.000 0.000) 0.000 2.321 ( 0.000 0.000 0.000) 0.000 2.335 ( 0.000 0.000 0.000) 0.000 2.374 ( 0.000 0.000 0.000) 0.000 2.584 ( 0.000 0.000 0.000) 0.000 2.607 ( 0.000 0.000 0.000) 0.000 2.620 ( 0.000 0.000 0.000) 0.000 2.733 ( 0.000 0.000 0.000) 0.000 2.745 ( 0.000 0.000 0.000) 0.000 2.799 ( 0.000 0.000 0.000) 0.000 2.852 ( 0.000 0.000 0.000) 0.000 2.932 ( 0.000 0.000 0.000) 0.000 2.959 ( 0.000 0.000 0.000) 0.000 2.995 ( 0.000 0.000 0.000) 0.000 3.715 ( 0.000 0.000 0.000) 0.000 3.774 ( 0.000 0.000 0.000) 0.000 3.885 ( 0.000 0.000 0.000) 0.000 3.980 ( 0.000 0.000 0.000) 0.000 4.515 ( 0.000 0.000 0.000) 0.000 4.584 ( 0.000 0.000 0.000) 0.000 4.779 ( 0.000 0.000 0.000) 0.000 5.056 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.247 ( 11.571 0.000 0.000) 11.571 0.333 ( 15.000 0.000 0.000) 15.000 0.371 ( 13.136 0.000 0.000) 13.136 0.448 ( 6.524 0.000 0.000) 6.524 0.651 ( -3.702 0.000 0.000) 3.702 0.703 ( 1.630 0.000 0.000) 1.630 0.720 ( 2.526 0.000 0.000) 2.526 0.746 ( 0.805 0.000 0.000) 0.805 0.797 ( -1.483 0.000 0.000) 1.483 0.818 ( -1.763 0.000 0.000) 1.763 0.828 ( 0.360 0.000 0.000) 0.360 0.950 ( 1.564 0.000 0.000) 1.564 0.953 ( 1.805 0.000 0.000) 1.805 0.981 ( -1.814 0.000 0.000) 1.814 1.008 ( -1.406 0.000 0.000) 1.406 1.039 ( 0.749 0.000 0.000) 0.749 1.085 ( 2.314 0.000 0.000) 2.314 1.136 ( 5.286 0.000 0.000) 5.286 1.156 ( -1.380 0.000 0.000) 1.380 1.257 ( -1.806 0.000 0.000) 1.806 1.262 ( -8.337 0.000 0.000) 8.337 1.355 ( 1.241 0.000 0.000) 1.241 1.404 ( 4.829 0.000 0.000) 4.829 1.523 ( 2.043 0.000 0.000) 2.043 1.562 ( -2.136 0.000 0.000) 2.136 1.564 ( 0.821 0.000 0.000) 0.821 1.585 ( -0.069 0.000 0.000) 0.069 1.611 ( 5.066 0.000 0.000) 5.066 1.648 ( -1.161 0.000 0.000) 1.161 1.658 ( -5.787 0.000 0.000) 5.787 1.728 ( -0.602 0.000 0.000) 0.602 1.761 ( 3.150 0.000 0.000) 3.150 1.809 ( -2.246 0.000 0.000) 2.246 1.918 ( -2.447 0.000 0.000) 2.447 1.976 ( -3.180 0.000 0.000) 3.180 2.034 ( -0.036 0.000 0.000) 0.036 2.130 ( 0.846 0.000 0.000) 0.846 2.152 ( 0.825 0.000 0.000) 0.825 2.287 ( 2.850 0.000 0.000) 2.850 2.327 ( -0.385 0.000 0.000) 0.385 2.332 ( 1.323 0.000 0.000) 1.323 2.364 ( -0.797 0.000 0.000) 0.797 2.607 ( -0.438 0.000 0.000) 0.438 2.611 ( -1.135 0.000 0.000) 1.135 2.665 ( 3.520 0.000 0.000) 3.520 2.729 ( -0.195 0.000 0.000) 0.195 2.734 ( -0.765 0.000 0.000) 0.765 2.811 ( -0.236 0.000 0.000) 0.236 2.869 ( 1.743 0.000 0.000) 1.743 2.914 ( -1.753 0.000 0.000) 1.753 2.959 ( 0.242 0.000 0.000) 0.242 3.001 ( 0.438 0.000 0.000) 0.438 3.803 ( 1.379 0.000 0.000) 1.379 3.865 ( -1.996 0.000 0.000) 1.996 3.888 ( -4.182 0.000 0.000) 4.182 4.388 ( -11.171 0.000 0.000) 11.171 4.647 ( 9.909 0.000 0.000) 9.909 4.658 ( 3.248 0.000 0.000) 3.248 4.772 ( -0.552 0.000 0.000) 0.552 5.048 ( -2.182 0.000 0.000) 2.182 ======================= Grid point 2 (3/42) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( 5.195 0.000 0.000) 5.195 0.462 ( 0.925 0.000 0.000) 0.925 0.584 ( 9.786 0.000 0.000) 9.786 0.608 ( 2.520 0.000 0.000) 2.520 0.636 ( 6.588 0.000 0.000) 6.588 0.713 ( -2.987 0.000 0.000) 2.987 0.724 ( -3.789 0.000 0.000) 3.789 0.744 ( 2.188 0.000 0.000) 2.188 0.745 ( -3.427 0.000 0.000) 3.427 0.779 ( -1.367 0.000 0.000) 1.367 0.937 ( -3.408 0.000 0.000) 3.408 0.942 ( -3.138 0.000 0.000) 3.138 0.959 ( 0.094 0.000 0.000) 0.094 0.970 ( -0.109 0.000 0.000) 0.109 0.973 ( 10.932 0.000 0.000) 10.932 1.067 ( 0.761 0.000 0.000) 0.761 1.113 ( -1.655 0.000 0.000) 1.655 1.148 ( 1.317 0.000 0.000) 1.317 1.180 ( -0.725 0.000 0.000) 0.725 1.202 ( -3.299 0.000 0.000) 3.299 1.295 ( 7.273 0.000 0.000) 7.273 1.327 ( 1.676 0.000 0.000) 1.676 1.494 ( -4.766 0.000 0.000) 4.766 1.507 ( -7.477 0.000 0.000) 7.477 1.527 ( 5.604 0.000 0.000) 5.604 1.570 ( 2.153 0.000 0.000) 2.153 1.579 ( 0.533 0.000 0.000) 0.533 1.588 ( 0.430 0.000 0.000) 0.430 1.618 ( -1.773 0.000 0.000) 1.773 1.650 ( -6.427 0.000 0.000) 6.427 1.741 ( 6.775 0.000 0.000) 6.775 1.773 ( 0.507 0.000 0.000) 0.507 1.776 ( -0.906 0.000 0.000) 0.906 1.884 ( -5.978 0.000 0.000) 5.978 1.958 ( 4.209 0.000 0.000) 4.209 2.020 ( -1.702 0.000 0.000) 1.702 2.146 ( 0.726 0.000 0.000) 0.726 2.158 ( -0.302 0.000 0.000) 0.302 2.329 ( 0.561 0.000 0.000) 0.561 2.346 ( -0.991 0.000 0.000) 0.991 2.360 ( 3.388 0.000 0.000) 3.388 2.373 ( 2.014 0.000 0.000) 2.014 2.573 ( -1.968 0.000 0.000) 1.968 2.576 ( -2.109 0.000 0.000) 2.109 2.728 ( 0.134 0.000 0.000) 0.134 2.730 ( 0.096 0.000 0.000) 0.096 2.732 ( 2.790 0.000 0.000) 2.790 2.779 ( -2.207 0.000 0.000) 2.207 2.883 ( -0.734 0.000 0.000) 0.734 2.887 ( -0.420 0.000 0.000) 0.420 2.980 ( 1.692 0.000 0.000) 1.692 3.004 ( -0.431 0.000 0.000) 0.431 3.777 ( -0.254 0.000 0.000) 0.254 3.812 ( -2.852 0.000 0.000) 2.852 3.954 ( 7.603 0.000 0.000) 7.603 4.150 ( -11.504 0.000 0.000) 11.504 4.712 ( 2.166 0.000 0.000) 2.166 4.745 ( -1.076 0.000 0.000) 1.076 4.845 ( 7.999 0.000 0.000) 7.999 4.976 ( -5.019 0.000 0.000) 5.019 ======================= Grid point 5 (4/42) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.261 ( 0.000 12.610 0.000) 12.610 0.317 ( 0.000 12.958 0.000) 12.958 0.397 ( 0.000 18.304 0.000) 18.304 0.426 ( 0.000 4.161 0.000) 4.161 0.624 ( 0.000 3.776 0.000) 3.776 0.704 ( 0.000 1.902 0.000) 1.902 0.721 ( 0.000 4.292 0.000) 4.292 0.763 ( 0.000 7.308 0.000) 7.308 0.812 ( 0.000 -0.037 0.000) 0.037 0.862 ( 0.000 2.334 0.000) 2.334 0.874 ( 0.000 0.932 0.000) 0.932 0.913 ( 0.000 1.530 0.000) 1.530 1.004 ( 0.000 -3.647 0.000) 3.647 1.020 ( 0.000 -0.695 0.000) 0.695 1.048 ( 0.000 5.152 0.000) 5.152 1.057 ( 0.000 2.295 0.000) 2.295 1.094 ( 0.000 2.958 0.000) 2.958 1.101 ( 0.000 2.655 0.000) 2.655 1.211 ( 0.000 1.021 0.000) 1.021 1.228 ( 0.000 2.280 0.000) 2.280 1.252 ( 0.000 6.115 0.000) 6.115 1.327 ( 0.000 4.128 0.000) 4.128 1.373 ( 0.000 -0.104 0.000) 0.104 1.522 ( 0.000 -0.913 0.000) 0.913 1.527 ( 0.000 4.234 0.000) 4.234 1.550 ( 0.000 2.940 0.000) 2.940 1.567 ( 0.000 0.133 0.000) 0.133 1.635 ( 0.000 4.546 0.000) 4.546 1.657 ( 0.000 -0.285 0.000) 0.285 1.664 ( 0.000 5.553 0.000) 5.553 1.690 ( 0.000 -1.739 0.000) 1.739 1.739 ( 0.000 2.031 0.000) 2.031 1.823 ( 0.000 -1.425 0.000) 1.425 1.938 ( 0.000 -2.704 0.000) 2.704 1.981 ( 0.000 -4.265 0.000) 4.265 1.990 ( 0.000 -2.115 0.000) 2.115 2.286 ( 0.000 3.406 0.000) 3.406 2.369 ( 0.000 -0.459 0.000) 0.459 2.386 ( 0.000 10.536 0.000) 10.536 2.397 ( 0.000 6.400 0.000) 6.400 2.477 ( 0.000 15.987 0.000) 15.987 2.579 ( 0.000 -1.231 0.000) 1.231 2.619 ( 0.000 3.263 0.000) 3.263 2.638 ( 0.000 5.899 0.000) 5.899 2.679 ( 0.000 -4.529 0.000) 4.529 2.710 ( 0.000 -2.734 0.000) 2.734 2.801 ( 0.000 0.200 0.000) 0.200 2.897 ( 0.000 4.627 0.000) 4.627 2.938 ( 0.000 0.720 0.000) 0.720 2.951 ( 0.000 -0.478 0.000) 0.478 2.979 ( 0.000 -1.697 0.000) 1.697 3.695 ( 0.000 -2.152 0.000) 2.152 3.761 ( 0.000 -1.600 0.000) 1.600 3.837 ( 0.000 -4.781 0.000) 4.781 3.968 ( 0.000 -1.382 0.000) 1.382 4.315 ( 0.000 0.130 0.000) 0.130 4.431 ( 0.000 -8.251 0.000) 8.251 4.502 ( 0.000 -7.305 0.000) 7.305 4.702 ( 0.000 -7.308 0.000) 7.308 4.945 ( 0.000 -10.857 0.000) 10.857 ======================= Grid point 6 (5/42) ======================= q-point: ( 0.20 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.254 ( 6.080 5.484 0.000) 8.188 0.339 ( 6.870 8.160 0.000) 10.667 0.440 ( 2.234 2.042 0.000) 3.027 0.601 ( 8.943 7.132 0.000) 11.438 0.677 ( 1.790 -0.698 0.000) 1.921 0.702 ( -5.140 3.615 0.000) 6.283 0.714 ( 1.028 0.655 0.000) 1.219 0.763 ( 2.622 5.141 0.000) 5.771 0.805 ( -1.614 0.875 0.000) 1.836 0.838 ( -2.210 1.905 0.000) 2.918 0.882 ( 3.755 6.057 0.000) 7.127 0.927 ( 1.240 -0.055 0.000) 1.241 0.958 ( -3.706 -3.448 0.000) 5.061 1.029 ( 0.385 0.884 0.000) 0.964 1.037 ( -1.011 6.077 0.000) 6.160 1.049 ( 0.861 2.603 0.000) 2.742 1.124 ( 2.709 1.067 0.000) 2.912 1.138 ( 3.442 5.004 0.000) 6.074 1.239 ( 0.399 1.761 0.000) 1.806 1.256 ( 0.088 3.893 0.000) 3.894 1.301 ( -1.937 2.698 0.000) 3.321 1.313 ( 4.618 0.989 0.000) 4.723 1.376 ( 1.170 -1.447 0.000) 1.861 1.436 ( -2.164 1.112 0.000) 2.433 1.565 ( 1.258 3.066 0.000) 3.314 1.569 ( 2.843 0.342 0.000) 2.863 1.620 ( 0.440 0.050 0.000) 0.443 1.626 ( -0.576 3.297 0.000) 3.347 1.655 ( 1.357 1.149 0.000) 1.778 1.671 ( -2.416 1.936 0.000) 3.096 1.728 ( 3.258 2.261 0.000) 3.965 1.738 ( 0.537 1.126 0.000) 1.248 1.793 ( -2.191 -1.035 0.000) 2.423 1.906 ( -1.710 -0.521 0.000) 1.788 1.943 ( -3.188 -2.725 0.000) 4.194 2.002 ( 0.375 -2.404 0.000) 2.433 2.289 ( 0.074 3.152 0.000) 3.153 2.354 ( -2.583 2.696 0.000) 3.734 2.367 ( -1.120 4.517 0.000) 4.654 2.386 ( -0.304 10.345 0.000) 10.349 2.473 ( 0.604 11.615 0.000) 11.631 2.557 ( -0.652 -0.880 0.000) 1.095 2.631 ( -0.496 7.021 0.000) 7.038 2.684 ( 0.568 -3.912 0.000) 3.953 2.685 ( 2.509 -0.986 0.000) 2.696 2.725 ( 2.909 3.625 0.000) 4.648 2.818 ( 0.616 0.828 0.000) 1.032 2.901 ( 0.677 2.665 0.000) 2.750 2.904 ( -3.330 0.819 0.000) 3.429 2.966 ( 0.943 2.493 0.000) 2.665 2.982 ( -0.223 -1.569 0.000) 1.585 3.097 ( -27.254 31.924 0.000) 41.975 3.776 ( 0.261 -2.919 0.000) 2.931 3.835 ( -1.591 -3.331 0.000) 3.691 3.888 ( -3.250 -0.035 0.000) 3.250 4.314 ( -7.691 -6.800 0.000) 10.266 4.554 ( 9.131 -9.838 0.000) 13.422 4.557 ( 4.578 -8.051 0.000) 9.262 4.694 ( -0.703 -6.992 0.000) 7.027 4.925 ( -2.110 -11.290 0.000) 11.486 ======================= Grid point 7 (6/42) ======================= q-point: ( 0.40 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( 8.362 -4.040 0.000) 9.287 0.476 ( 4.302 3.956 0.000) 5.844 0.502 ( 4.755 1.571 0.000) 5.008 0.617 ( -2.385 -0.748 0.000) 2.500 0.685 ( -4.027 -0.276 0.000) 4.037 0.686 ( -0.791 -1.638 0.000) 1.819 0.706 ( 2.727 2.501 0.000) 3.701 0.768 ( -3.102 0.448 0.000) 3.134 0.789 ( 1.172 3.243 0.000) 3.448 0.800 ( 0.049 2.213 0.000) 2.213 0.891 ( -1.966 -1.616 0.000) 2.545 0.907 ( -2.736 -0.631 0.000) 2.808 0.986 ( 2.743 2.182 0.000) 3.505 1.026 ( -1.021 4.087 0.000) 4.213 1.074 ( 3.611 5.928 0.000) 6.942 1.075 ( 1.372 0.739 0.000) 1.558 1.167 ( 2.079 4.611 0.000) 5.058 1.190 ( 0.100 1.900 0.000) 1.903 1.200 ( -0.951 4.126 0.000) 4.234 1.247 ( -2.583 2.598 0.000) 3.663 1.329 ( 6.098 4.538 0.000) 7.601 1.371 ( 1.652 3.957 0.000) 4.288 1.429 ( 0.300 -2.408 0.000) 2.427 1.445 ( 3.766 -3.942 0.000) 5.451 1.533 ( -5.475 3.178 0.000) 6.331 1.568 ( -4.485 -2.521 0.000) 5.145 1.620 ( 1.687 2.362 0.000) 2.902 1.621 ( 1.753 4.700 0.000) 5.016 1.645 ( 0.575 4.295 0.000) 4.333 1.695 ( -2.633 4.270 0.000) 5.016 1.743 ( 3.613 0.265 0.000) 3.622 1.758 ( 1.425 0.303 0.000) 1.457 1.763 ( -0.824 -0.950 0.000) 1.257 1.857 ( -5.139 -1.391 0.000) 5.324 1.938 ( 3.596 -1.103 0.000) 3.761 1.993 ( -1.538 -2.147 0.000) 2.641 2.287 ( -0.101 4.156 0.000) 4.157 2.299 ( -1.759 6.126 0.000) 6.374 2.361 ( 0.150 4.564 0.000) 4.567 2.372 ( -0.827 8.735 0.000) 8.774 2.509 ( 2.145 1.121 0.000) 2.420 2.541 ( -1.119 -2.257 0.000) 2.519 2.638 ( 1.916 15.120 0.000) 15.241 2.700 ( 0.755 -2.319 0.000) 2.438 2.703 ( 0.120 -2.256 0.000) 2.259 2.736 ( -7.884 24.392 0.000) 25.635 2.809 ( 2.408 8.806 0.000) 9.129 2.815 ( -0.142 3.229 0.000) 3.232 2.877 ( -0.759 0.553 0.000) 0.939 2.910 ( -0.962 3.209 0.000) 3.350 2.970 ( -0.023 0.491 0.000) 0.491 2.979 ( -0.544 -2.438 0.000) 2.498 3.757 ( 0.078 -2.404 0.000) 2.406 3.791 ( -2.533 -2.499 0.000) 3.558 3.940 ( 6.618 -1.374 0.000) 6.759 4.116 ( -10.291 -3.481 0.000) 10.864 4.627 ( 2.554 -8.559 0.000) 8.932 4.664 ( -1.036 -9.733 0.000) 9.788 4.736 ( 7.104 -8.974 0.000) 11.446 4.857 ( -4.704 -11.124 0.000) 12.078 ======================= Grid point 10 (7/42) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( 0.000 10.105 0.000) 10.105 0.481 ( 0.000 5.318 0.000) 5.318 0.485 ( 0.000 3.826 0.000) 3.826 0.676 ( 0.000 2.407 0.000) 2.407 0.738 ( 0.000 13.787 0.000) 13.787 0.754 ( 0.000 2.804 0.000) 2.804 0.807 ( 0.000 -1.269 0.000) 1.269 0.861 ( 0.000 6.582 0.000) 6.582 0.863 ( 0.000 0.517 0.000) 0.517 0.909 ( 0.000 2.698 0.000) 2.698 0.909 ( 0.000 -3.621 0.000) 3.621 0.916 ( 0.000 3.586 0.000) 3.586 1.009 ( 0.000 9.095 0.000) 9.095 1.027 ( 0.000 3.324 0.000) 3.324 1.123 ( 0.000 3.490 0.000) 3.490 1.131 ( 0.000 3.768 0.000) 3.768 1.217 ( 0.000 8.106 0.000) 8.106 1.219 ( 0.000 9.608 0.000) 9.608 1.238 ( 0.000 1.920 0.000) 1.920 1.337 ( 0.000 -0.719 0.000) 0.719 1.353 ( 0.000 8.306 0.000) 8.306 1.379 ( 0.000 6.587 0.000) 6.587 1.453 ( 0.000 6.122 0.000) 6.122 1.518 ( 0.000 -0.128 0.000) 0.128 1.561 ( 0.000 -3.509 0.000) 3.509 1.573 ( 0.000 0.773 0.000) 0.773 1.606 ( 0.000 2.343 0.000) 2.343 1.682 ( 0.000 3.903 0.000) 3.903 1.689 ( 0.000 3.124 0.000) 3.124 1.746 ( 0.000 6.555 0.000) 6.555 1.755 ( 0.000 2.026 0.000) 2.026 1.784 ( 0.000 -2.410 0.000) 2.410 1.799 ( 0.000 3.907 0.000) 3.907 1.872 ( 0.000 -6.969 0.000) 6.969 1.890 ( 0.000 -0.243 0.000) 0.243 1.947 ( 0.000 -1.832 0.000) 1.832 2.316 ( 0.000 1.190 0.000) 1.190 2.360 ( 0.000 -0.416 0.000) 0.416 2.502 ( 0.000 3.610 0.000) 3.610 2.523 ( 0.000 0.027 0.000) 0.027 2.554 ( 0.000 -0.318 0.000) 0.318 2.557 ( 0.000 -0.752 0.000) 0.752 2.586 ( 0.000 -5.277 0.000) 5.277 2.602 ( 0.000 -1.446 0.000) 1.446 2.759 ( 0.000 4.930 0.000) 4.930 2.812 ( 0.000 0.941 0.000) 0.941 2.848 ( 0.000 1.035 0.000) 1.035 2.928 ( 0.000 -3.596 0.000) 3.596 2.987 ( 0.000 5.738 0.000) 5.738 3.044 ( 0.000 12.961 0.000) 12.961 3.071 ( 0.000 13.998 0.000) 13.998 3.625 ( 0.000 -5.481 0.000) 5.481 3.692 ( 0.000 -6.550 0.000) 6.550 3.704 ( 0.000 -9.421 0.000) 9.421 3.904 ( 0.000 -6.437 0.000) 6.437 4.180 ( 0.000 -13.798 0.000) 13.798 4.232 ( 0.000 -10.784 0.000) 10.784 4.437 ( 0.000 1.036 0.000) 1.036 4.555 ( 0.000 -5.798 0.000) 5.798 4.683 ( 0.000 -14.684 0.000) 14.684 ======================= Grid point 11 (8/42) ======================= q-point: ( 0.20 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.434 ( -2.806 8.909 0.000) 9.341 0.487 ( 0.647 2.903 0.000) 2.974 0.511 ( 2.951 8.767 0.000) 9.250 0.680 ( 0.992 3.119 0.000) 3.273 0.714 ( -4.522 0.066 0.000) 4.523 0.745 ( 0.920 7.643 0.000) 7.698 0.765 ( -3.826 -0.896 0.000) 3.929 0.821 ( -2.343 1.019 0.000) 2.555 0.839 ( -0.910 2.642 0.000) 2.794 0.874 ( -1.462 2.047 0.000) 2.515 0.926 ( 0.021 2.010 0.000) 2.011 0.944 ( 0.603 2.418 0.000) 2.492 1.055 ( 2.100 2.810 0.000) 3.508 1.055 ( 1.829 8.193 0.000) 8.395 1.121 ( -0.155 3.922 0.000) 3.925 1.138 ( 0.426 2.743 0.000) 2.776 1.206 ( 0.800 6.693 0.000) 6.740 1.234 ( 0.194 4.064 0.000) 4.069 1.261 ( 0.665 3.026 0.000) 3.098 1.319 ( -1.692 -0.722 0.000) 1.839 1.353 ( -1.191 1.185 0.000) 1.680 1.387 ( 2.407 8.618 0.000) 8.948 1.426 ( 2.243 6.300 0.000) 6.687 1.512 ( -1.398 4.368 0.000) 4.586 1.580 ( 1.046 0.653 0.000) 1.233 1.626 ( -1.203 0.603 0.000) 1.346 1.628 ( 3.243 3.046 0.000) 4.449 1.671 ( 2.275 0.414 0.000) 2.313 1.694 ( 0.608 4.438 0.000) 4.479 1.741 ( -0.327 3.176 0.000) 3.193 1.761 ( 0.508 2.676 0.000) 2.724 1.782 ( -0.556 1.318 0.000) 1.431 1.809 ( 0.819 4.285 0.000) 4.362 1.866 ( -0.662 -4.857 0.000) 4.902 1.912 ( 1.508 1.438 0.000) 2.084 1.958 ( 0.521 -2.141 0.000) 2.203 2.308 ( -0.712 0.480 0.000) 0.859 2.353 ( -0.887 -0.189 0.000) 0.907 2.450 ( -2.772 1.572 0.000) 3.186 2.500 ( -2.388 -1.325 0.000) 2.731 2.546 ( -0.707 -1.751 0.000) 1.889 2.547 ( -0.024 2.922 0.000) 2.922 2.599 ( 0.131 -3.663 0.000) 3.665 2.622 ( 1.941 -2.206 0.000) 2.939 2.815 ( 3.650 1.605 0.000) 3.987 2.816 ( 0.036 1.001 0.000) 1.002 2.859 ( 1.282 0.850 0.000) 1.538 2.924 ( -0.292 -3.378 0.000) 3.390 2.974 ( -2.060 11.157 0.000) 11.345 2.982 ( 0.262 9.061 0.000) 9.065 3.177 ( 4.808 16.031 0.000) 16.737 3.441 ( -13.779 7.204 0.000) 15.549 3.679 ( -1.289 -7.495 0.000) 7.605 3.715 ( -0.466 -9.934 0.000) 9.945 3.872 ( -1.168 -2.803 0.000) 3.036 4.133 ( -4.491 -12.105 0.000) 12.911 4.288 ( 4.080 -15.651 0.000) 16.174 4.410 ( -1.610 -7.291 0.000) 7.467 4.562 ( 0.812 -5.382 0.000) 5.443 4.684 ( -0.811 -11.081 0.000) 11.111 ======================= Grid point 12 (9/42) ======================= q-point: ( 0.40 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( 4.671 3.578 0.000) 5.884 0.533 ( 3.533 1.084 0.000) 3.696 0.575 ( 1.616 5.452 0.000) 5.687 0.583 ( -7.388 -1.372 0.000) 7.514 0.674 ( -3.308 -1.695 0.000) 3.717 0.681 ( -1.361 1.533 0.000) 2.050 0.779 ( 2.361 5.330 0.000) 5.830 0.813 ( -0.053 4.139 0.000) 4.139 0.839 ( 0.929 2.366 0.000) 2.541 0.855 ( -0.354 3.148 0.000) 3.167 0.908 ( -1.003 3.354 0.000) 3.501 0.934 ( -2.075 2.597 0.000) 3.324 1.046 ( 0.274 4.191 0.000) 4.200 1.089 ( -2.638 2.285 0.000) 3.491 1.105 ( 2.397 2.578 0.000) 3.521 1.144 ( -0.698 1.407 0.000) 1.571 1.226 ( 0.612 0.859 0.000) 1.055 1.245 ( 1.488 2.008 0.000) 2.499 1.252 ( -0.576 2.930 0.000) 2.986 1.283 ( -1.548 1.522 0.000) 2.171 1.388 ( 3.204 -0.206 0.000) 3.211 1.448 ( -1.040 5.501 0.000) 5.599 1.472 ( 1.612 4.403 0.000) 4.689 1.490 ( 0.260 4.895 0.000) 4.902 1.553 ( 1.424 3.798 0.000) 4.056 1.629 ( -2.988 5.547 0.000) 6.301 1.667 ( 3.204 1.873 0.000) 3.711 1.712 ( -0.667 2.061 0.000) 2.166 1.729 ( 2.413 0.697 0.000) 2.512 1.748 ( 1.379 2.929 0.000) 3.237 1.764 ( -0.676 5.122 0.000) 5.167 1.772 ( 0.271 3.015 0.000) 3.027 1.825 ( 0.788 3.927 0.000) 4.005 1.847 ( -1.141 1.546 0.000) 1.922 1.928 ( 0.262 1.175 0.000) 1.204 1.946 ( -1.500 -2.499 0.000) 2.914 2.299 ( 0.163 -0.228 0.000) 0.280 2.321 ( -1.834 -0.072 0.000) 1.835 2.435 ( 1.025 -0.343 0.000) 1.081 2.462 ( -1.297 -2.174 0.000) 2.532 2.532 ( -0.535 0.328 0.000) 0.627 2.534 ( -0.877 3.663 0.000) 3.766 2.624 ( 1.885 -4.139 0.000) 4.547 2.646 ( 0.158 -2.597 0.000) 2.602 2.815 ( 0.368 0.472 0.000) 0.599 2.835 ( -1.099 -0.967 0.000) 1.463 2.893 ( 1.290 -2.737 0.000) 3.026 2.910 ( -0.938 -4.117 0.000) 4.223 2.979 ( 2.959 12.624 0.000) 12.967 3.029 ( 1.938 12.182 0.000) 12.335 3.205 ( -6.557 18.607 0.000) 19.729 3.209 ( -1.831 18.668 0.000) 18.758 3.665 ( 0.537 -7.670 0.000) 7.689 3.692 ( -1.567 -8.731 0.000) 8.871 3.902 ( 4.077 -3.125 0.000) 5.137 4.016 ( -6.494 -7.159 0.000) 9.665 4.355 ( 2.337 -19.044 0.000) 19.187 4.386 ( -1.008 -15.739 0.000) 15.771 4.592 ( 2.236 -5.922 0.000) 6.330 4.645 ( -2.702 -8.157 0.000) 8.593 ======================= Grid point 15 (10/42) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( 0.000 4.020 0.000) 4.020 0.565 ( 0.000 3.892 0.000) 3.892 0.636 ( 0.000 5.133 0.000) 5.133 0.717 ( 0.000 -5.761 0.000) 5.761 0.744 ( 0.000 4.589 0.000) 4.589 0.814 ( 0.000 1.355 0.000) 1.355 0.820 ( 0.000 -2.403 0.000) 2.403 0.889 ( 0.000 0.288 0.000) 0.288 0.902 ( 0.000 4.258 0.000) 4.258 0.924 ( 0.000 0.960 0.000) 0.960 0.959 ( 0.000 2.115 0.000) 2.115 0.998 ( 0.000 3.537 0.000) 3.537 1.137 ( 0.000 7.028 0.000) 7.028 1.178 ( 0.000 2.180 0.000) 2.180 1.197 ( 0.000 7.628 0.000) 7.628 1.209 ( 0.000 4.164 0.000) 4.164 1.271 ( 0.000 -2.477 0.000) 2.477 1.291 ( 0.000 3.899 0.000) 3.899 1.393 ( 0.000 2.397 0.000) 2.397 1.408 ( 0.000 6.746 0.000) 6.746 1.423 ( 0.000 -8.898 0.000) 8.898 1.492 ( 0.000 4.421 0.000) 4.421 1.503 ( 0.000 5.793 0.000) 5.793 1.523 ( 0.000 4.221 0.000) 4.221 1.579 ( 0.000 6.698 0.000) 6.698 1.615 ( 0.000 4.635 0.000) 4.635 1.644 ( 0.000 3.104 0.000) 3.104 1.717 ( 0.000 -8.441 0.000) 8.441 1.721 ( 0.000 -1.708 0.000) 1.708 1.739 ( 0.000 -0.927 0.000) 0.927 1.762 ( 0.000 3.063 0.000) 3.063 1.817 ( 0.000 6.809 0.000) 6.809 1.870 ( 0.000 5.891 0.000) 5.891 1.878 ( 0.000 3.985 0.000) 3.985 1.930 ( 0.000 0.183 0.000) 0.183 1.955 ( 0.000 4.915 0.000) 4.915 2.341 ( 0.000 1.284 0.000) 1.284 2.358 ( 0.000 0.402 0.000) 0.402 2.452 ( 0.000 -4.376 0.000) 4.376 2.461 ( 0.000 -5.033 0.000) 5.033 2.557 ( 0.000 0.983 0.000) 0.983 2.557 ( 0.000 0.819 0.000) 0.819 2.575 ( 0.000 2.217 0.000) 2.217 2.593 ( 0.000 -0.979 0.000) 0.979 2.802 ( 0.000 -3.670 0.000) 3.670 2.805 ( 0.000 0.795 0.000) 0.795 2.832 ( 0.000 1.062 0.000) 1.062 2.843 ( 0.000 -5.187 0.000) 5.187 3.147 ( 0.000 8.163 0.000) 8.163 3.182 ( 0.000 -1.568 0.000) 1.568 3.366 ( 0.000 14.154 0.000) 14.154 3.438 ( 0.000 -18.756 0.000) 18.756 3.464 ( 0.000 -10.942 0.000) 10.942 3.471 ( 0.000 -16.140 0.000) 16.140 3.716 ( 0.000 -10.459 0.000) 10.459 3.922 ( 0.000 -10.899 0.000) 10.899 4.092 ( 0.000 -2.561 0.000) 2.561 4.443 ( 0.000 -8.919 0.000) 8.919 4.463 ( 0.000 0.945 0.000) 0.945 4.526 ( 0.000 1.842 0.000) 1.842 ======================= Grid point 16 (11/42) ======================= q-point: ( 0.20 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( -0.533 3.602 0.000) 3.641 0.566 ( -1.331 4.167 0.000) 4.374 0.633 ( -1.300 1.691 0.000) 2.133 0.684 ( -3.016 -4.798 0.000) 5.667 0.724 ( -3.849 2.120 0.000) 4.394 0.756 ( 0.718 4.494 0.000) 4.551 0.853 ( 0.902 1.178 0.000) 1.484 0.884 ( -1.434 2.118 0.000) 2.558 0.911 ( 0.801 0.806 0.000) 1.136 0.917 ( -0.983 8.379 0.000) 8.437 0.971 ( -1.156 -0.301 0.000) 1.195 0.978 ( 1.292 2.411 0.000) 2.735 1.149 ( 0.988 6.461 0.000) 6.536 1.179 ( -0.862 3.676 0.000) 3.775 1.186 ( 0.496 2.712 0.000) 2.757 1.209 ( -1.860 6.397 0.000) 6.662 1.226 ( -4.084 -3.517 0.000) 5.389 1.272 ( -1.018 2.360 0.000) 2.570 1.342 ( -3.146 -0.169 0.000) 3.151 1.350 ( -1.982 2.830 0.000) 3.456 1.392 ( -0.540 4.859 0.000) 4.889 1.520 ( 1.336 3.270 0.000) 3.532 1.535 ( 0.914 4.236 0.000) 4.334 1.554 ( 2.744 -1.024 0.000) 2.929 1.594 ( -1.932 1.908 0.000) 2.715 1.683 ( 4.582 1.442 0.000) 4.804 1.688 ( 3.780 5.190 0.000) 6.420 1.697 ( -0.947 -4.730 0.000) 4.824 1.698 ( -0.441 4.699 0.000) 4.720 1.734 ( 0.874 -2.031 0.000) 2.211 1.807 ( 1.412 1.784 0.000) 2.275 1.862 ( 4.048 6.057 0.000) 7.285 1.880 ( 0.482 5.367 0.000) 5.389 1.894 ( 0.900 4.478 0.000) 4.568 1.925 ( 0.042 -0.063 0.000) 0.076 1.960 ( 1.326 3.292 0.000) 3.548 2.317 ( -1.600 0.574 0.000) 1.700 2.356 ( -0.422 0.659 0.000) 0.783 2.463 ( 0.285 -4.994 0.000) 5.002 2.470 ( 0.405 -2.112 0.000) 2.151 2.479 ( -4.047 2.210 0.000) 4.611 2.531 ( -1.420 -0.291 0.000) 1.449 2.581 ( -0.957 -0.630 0.000) 1.146 2.622 ( 1.451 0.557 0.000) 1.555 2.801 ( 0.011 -2.544 0.000) 2.544 2.816 ( 0.664 -0.318 0.000) 0.736 2.835 ( 0.144 -0.630 0.000) 0.647 2.839 ( -0.490 -4.961 0.000) 4.985 3.165 ( -0.884 3.200 0.000) 3.320 3.165 ( 1.477 5.570 0.000) 5.762 3.394 ( 1.744 4.018 0.000) 4.381 3.432 ( -0.470 -17.495 0.000) 17.501 3.470 ( 0.733 -4.017 0.000) 4.084 3.480 ( 0.876 -13.327 0.000) 13.356 3.722 ( 0.569 -9.243 0.000) 9.260 3.885 ( -3.814 -11.912 0.000) 12.507 4.106 ( 1.268 -1.122 0.000) 1.693 4.273 ( -7.921 -5.014 0.000) 9.375 4.517 ( -0.581 0.432 0.000) 0.724 4.564 ( 2.240 -2.556 0.000) 3.398 ======================= Grid point 17 (12/42) ======================= q-point: ( 0.40 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( -0.990 3.820 0.000) 3.946 0.555 ( 2.138 1.397 0.000) 2.554 0.560 ( -3.823 -0.579 0.000) 3.867 0.615 ( -3.558 -1.807 0.000) 3.990 0.710 ( 1.295 5.248 0.000) 5.406 0.744 ( -1.727 4.449 0.000) 4.772 0.872 ( 0.922 1.043 0.000) 1.392 0.876 ( 0.682 3.422 0.000) 3.489 0.893 ( -0.749 2.320 0.000) 2.438 0.904 ( -1.097 1.452 0.000) 1.820 0.977 ( 1.115 2.696 0.000) 2.917 0.992 ( -0.082 4.415 0.000) 4.416 1.141 ( -1.737 3.264 0.000) 3.697 1.149 ( -2.284 6.247 0.000) 6.652 1.158 ( -0.322 3.312 0.000) 3.327 1.164 ( -0.974 1.749 0.000) 2.002 1.223 ( 1.887 0.134 0.000) 1.892 1.255 ( -1.109 0.620 0.000) 1.271 1.320 ( 0.218 1.946 0.000) 1.959 1.329 ( -0.512 2.937 0.000) 2.981 1.414 ( 2.796 2.391 0.000) 3.679 1.495 ( -4.692 0.694 0.000) 4.743 1.541 ( 0.630 2.527 0.000) 2.604 1.546 ( -0.008 2.952 0.000) 2.952 1.634 ( 2.755 -0.423 0.000) 2.787 1.674 ( -1.401 -3.712 0.000) 3.968 1.696 ( 0.848 1.018 0.000) 1.325 1.717 ( -0.589 2.482 0.000) 2.551 1.755 ( 1.180 -0.840 0.000) 1.448 1.766 ( 1.072 2.251 0.000) 2.494 1.842 ( 3.074 2.709 0.000) 4.097 1.872 ( -0.620 1.720 0.000) 1.828 1.894 ( 0.012 7.030 0.000) 7.030 1.924 ( -1.183 3.952 0.000) 4.125 1.959 ( 4.152 6.558 0.000) 7.762 1.997 ( 0.681 4.015 0.000) 4.073 2.300 ( 0.209 0.571 0.000) 0.608 2.328 ( -2.170 1.095 0.000) 2.430 2.431 ( -0.545 0.948 0.000) 1.094 2.443 ( -1.603 0.741 0.000) 1.766 2.479 ( 1.435 -4.538 0.000) 4.759 2.515 ( -1.601 -3.966 0.000) 4.276 2.587 ( 2.016 -0.435 0.000) 2.062 2.625 ( -1.087 -0.481 0.000) 1.189 2.801 ( 0.006 -2.405 0.000) 2.405 2.809 ( -0.903 -3.206 0.000) 3.331 2.836 ( 0.017 -1.429 0.000) 1.429 2.836 ( 0.125 -1.585 0.000) 1.590 3.166 ( 0.871 3.914 0.000) 4.010 3.182 ( -0.195 1.129 0.000) 1.146 3.416 ( 0.536 -6.692 0.000) 6.713 3.423 ( -0.360 -12.914 0.000) 12.919 3.494 ( 1.219 5.828 0.000) 5.954 3.499 ( 0.662 -3.763 0.000) 3.821 3.738 ( 1.170 -11.912 0.000) 11.970 3.790 ( -4.333 -15.975 0.000) 16.553 4.134 ( 1.412 -0.032 0.000) 1.413 4.169 ( -2.688 -3.165 0.000) 4.153 4.519 ( 1.151 -1.726 0.000) 2.075 4.558 ( -1.999 -1.943 0.000) 2.788 ======================= Grid point 20 (13/42) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( 0.000 -5.472 0.000) 5.472 0.635 ( 0.000 3.440 0.000) 3.440 0.636 ( 0.000 3.371 0.000) 3.371 0.639 ( 0.000 -3.585 0.000) 3.585 0.795 ( 0.000 -3.216 0.000) 3.216 0.828 ( 0.000 1.895 0.000) 1.895 0.831 ( 0.000 2.964 0.000) 2.964 0.897 ( 0.000 0.075 0.000) 0.075 0.933 ( 0.000 -1.657 0.000) 1.657 0.933 ( 0.000 1.439 0.000) 1.439 0.982 ( 0.000 -0.057 0.000) 0.057 1.033 ( 0.000 0.893 0.000) 0.893 1.182 ( 0.000 -5.675 0.000) 5.675 1.192 ( 0.000 -3.535 0.000) 3.535 1.258 ( 0.000 -3.715 0.000) 3.715 1.262 ( 0.000 -0.267 0.000) 0.267 1.266 ( 0.000 -0.031 0.000) 0.031 1.286 ( 0.000 7.266 0.000) 7.266 1.345 ( 0.000 -0.854 0.000) 0.854 1.381 ( 0.000 4.519 0.000) 4.519 1.504 ( 0.000 0.171 0.000) 0.171 1.528 ( 0.000 -0.302 0.000) 0.302 1.539 ( 0.000 -4.116 0.000) 4.116 1.582 ( 0.000 1.606 0.000) 1.606 1.594 ( 0.000 1.461 0.000) 1.461 1.707 ( 0.000 0.885 0.000) 0.885 1.710 ( 0.000 1.286 0.000) 1.286 1.723 ( 0.000 2.869 0.000) 2.869 1.731 ( 0.000 6.182 0.000) 6.182 1.813 ( 0.000 4.282 0.000) 4.282 1.832 ( 0.000 10.756 0.000) 10.756 1.874 ( 0.000 -1.327 0.000) 1.327 1.944 ( 0.000 2.865 0.000) 2.865 1.968 ( 0.000 4.398 0.000) 4.398 2.011 ( 0.000 7.184 0.000) 7.184 2.036 ( 0.000 3.026 0.000) 3.026 2.364 ( 0.000 1.305 0.000) 1.305 2.384 ( 0.000 -2.623 0.000) 2.623 2.385 ( 0.000 2.690 0.000) 2.690 2.389 ( 0.000 -2.324 0.000) 2.324 2.566 ( 0.000 -1.579 0.000) 1.579 2.584 ( 0.000 1.606 0.000) 1.606 2.595 ( 0.000 2.430 0.000) 2.430 2.599 ( 0.000 -0.052 0.000) 0.052 2.729 ( 0.000 -3.788 0.000) 3.788 2.739 ( 0.000 -5.017 0.000) 5.017 2.823 ( 0.000 1.117 0.000) 1.117 2.846 ( 0.000 -0.263 0.000) 0.263 2.985 ( 0.000 -15.275 0.000) 15.275 3.025 ( 0.000 -21.978 0.000) 21.978 3.093 ( 0.000 -14.231 0.000) 14.231 3.127 ( 0.000 -16.989 0.000) 16.989 3.389 ( 0.000 4.942 0.000) 4.942 3.563 ( 0.000 5.759 0.000) 5.759 3.600 ( 0.000 -2.013 0.000) 2.013 3.766 ( 0.000 -6.010 0.000) 6.010 4.133 ( 0.000 6.115 0.000) 6.115 4.349 ( 0.000 -1.523 0.000) 1.523 4.464 ( 0.000 -0.782 0.000) 0.782 4.563 ( 0.000 0.861 0.000) 0.861 ======================= Grid point 21 (14/42) ======================= q-point: ( 0.20 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( -1.566 -4.161 0.000) 4.446 0.603 ( -2.398 -3.016 0.000) 3.853 0.606 ( -1.765 3.269 0.000) 3.716 0.630 ( -1.325 2.658 0.000) 2.970 0.769 ( -0.912 -0.983 0.000) 1.341 0.833 ( 0.028 2.552 0.000) 2.552 0.844 ( 0.290 -0.521 0.000) 0.596 0.912 ( -1.979 -2.239 0.000) 2.989 0.920 ( 1.480 0.443 0.000) 1.545 0.927 ( -0.321 -0.008 0.000) 0.321 1.007 ( 2.173 0.327 0.000) 2.198 1.046 ( 0.925 4.888 0.000) 4.975 1.142 ( -0.282 -4.108 0.000) 4.118 1.230 ( 1.390 0.257 0.000) 1.413 1.238 ( -1.554 1.630 0.000) 2.252 1.267 ( -0.670 2.180 0.000) 2.281 1.282 ( -0.021 -0.079 0.000) 0.082 1.315 ( 2.898 1.830 0.000) 3.427 1.340 ( -0.376 0.549 0.000) 0.665 1.356 ( -2.113 3.749 0.000) 4.303 1.483 ( -1.702 2.019 0.000) 2.641 1.530 ( 0.137 -1.011 0.000) 1.020 1.555 ( -0.302 -2.575 0.000) 2.593 1.582 ( -0.884 1.001 0.000) 1.335 1.585 ( 1.593 0.016 0.000) 1.593 1.665 ( -2.366 4.949 0.000) 5.485 1.670 ( -0.311 -1.420 0.000) 1.454 1.707 ( -1.480 0.219 0.000) 1.496 1.771 ( 1.134 2.868 0.000) 3.084 1.782 ( -1.107 0.593 0.000) 1.256 1.870 ( -0.243 -0.971 0.000) 1.001 1.901 ( 1.618 6.705 0.000) 6.897 1.973 ( 3.940 3.477 0.000) 5.255 1.974 ( 1.008 3.901 0.000) 4.030 2.033 ( -0.275 4.080 0.000) 4.089 2.037 ( 1.966 6.965 0.000) 7.237 2.335 ( -1.260 1.453 0.000) 1.924 2.385 ( 0.168 -0.780 0.000) 0.798 2.388 ( -0.305 0.826 0.000) 0.880 2.421 ( 2.022 -2.409 0.000) 3.145 2.529 ( -3.235 2.275 0.000) 3.954 2.552 ( -1.090 -1.097 0.000) 1.546 2.567 ( -2.527 1.472 0.000) 2.925 2.620 ( 0.113 -0.924 0.000) 0.931 2.741 ( 0.742 -2.762 0.000) 2.860 2.744 ( 0.198 -4.190 0.000) 4.195 2.821 ( 0.182 0.550 0.000) 0.579 2.840 ( -0.293 0.262 0.000) 0.393 2.999 ( 1.270 -16.070 0.000) 16.120 3.009 ( -0.810 -19.157 0.000) 19.175 3.088 ( -0.478 -15.860 0.000) 15.867 3.127 ( -0.320 -18.529 0.000) 18.531 3.463 ( -4.439 3.862 0.000) 5.883 3.464 ( 6.360 3.192 0.000) 7.116 3.669 ( 2.087 -0.151 0.000) 2.093 3.722 ( -4.767 -5.470 0.000) 7.256 4.177 ( 3.792 6.704 0.000) 7.702 4.250 ( -5.015 1.999 0.000) 5.399 4.528 ( 2.476 -1.905 0.000) 3.124 4.537 ( -2.225 0.635 0.000) 2.314 ======================= Grid point 22 (15/42) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( -0.132 0.246 0.000) 0.280 0.577 ( -1.032 1.430 0.000) 1.763 0.579 ( -0.522 -1.700 0.000) 1.778 0.591 ( -2.081 1.882 0.000) 2.806 0.772 ( 1.348 -0.733 0.000) 1.535 0.819 ( -2.176 2.441 0.000) 3.270 0.845 ( 0.075 -0.945 0.000) 0.948 0.858 ( -1.961 -3.791 0.000) 4.269 0.930 ( 0.403 2.330 0.000) 2.364 0.935 ( 0.074 1.629 0.000) 1.631 1.053 ( 1.988 1.727 0.000) 2.633 1.066 ( 0.767 4.505 0.000) 4.570 1.180 ( 3.443 -0.190 0.000) 3.448 1.212 ( -0.494 2.516 0.000) 2.564 1.233 ( -1.813 2.686 0.000) 3.241 1.255 ( -3.057 0.512 0.000) 3.100 1.261 ( 1.095 3.685 0.000) 3.844 1.288 ( -2.080 5.850 0.000) 6.209 1.350 ( 0.356 1.975 0.000) 2.007 1.353 ( -0.070 0.436 0.000) 0.442 1.469 ( 1.171 3.039 0.000) 3.257 1.511 ( -2.141 0.356 0.000) 2.171 1.549 ( 0.624 -2.558 0.000) 2.633 1.568 ( -0.760 -1.111 0.000) 1.346 1.620 ( 1.153 -0.165 0.000) 1.165 1.637 ( -0.847 2.464 0.000) 2.605 1.698 ( 1.273 0.008 0.000) 1.273 1.704 ( 2.472 -3.634 0.000) 4.395 1.750 ( -2.363 0.487 0.000) 2.413 1.753 ( -1.676 -2.516 0.000) 3.023 1.884 ( 1.283 0.911 0.000) 1.574 1.906 ( -0.617 3.222 0.000) 3.281 2.008 ( 2.029 3.713 0.000) 4.231 2.029 ( -0.000 4.035 0.000) 4.035 2.049 ( 2.119 2.514 0.000) 3.288 2.065 ( 0.358 3.482 0.000) 3.501 2.331 ( 1.046 2.872 0.000) 3.056 2.367 ( -1.842 2.950 0.000) 3.478 2.402 ( 1.860 -2.606 0.000) 3.202 2.440 ( -0.584 -2.686 0.000) 2.749 2.480 ( -1.191 3.064 0.000) 3.287 2.496 ( -3.016 2.877 0.000) 4.168 2.560 ( 1.517 -2.422 0.000) 2.858 2.600 ( -1.874 -2.394 0.000) 3.040 2.741 ( -0.230 -2.333 0.000) 2.344 2.744 ( -0.366 -2.005 0.000) 2.038 2.837 ( 0.918 0.297 0.000) 0.964 2.842 ( 0.260 0.938 0.000) 0.973 3.010 ( 0.847 -15.986 0.000) 16.008 3.021 ( 0.396 -15.738 0.000) 15.743 3.081 ( 0.006 -18.864 0.000) 18.864 3.102 ( -1.946 -20.749 0.000) 20.840 3.449 ( 3.559 2.216 0.000) 4.193 3.580 ( -7.954 -3.154 0.000) 8.556 3.593 ( 5.215 1.201 0.000) 5.352 3.669 ( -1.976 -0.582 0.000) 2.059 4.215 ( 1.184 5.600 0.000) 5.724 4.237 ( 0.781 7.414 0.000) 7.455 4.504 ( -0.053 -0.497 0.000) 0.500 4.532 ( -1.609 -1.323 0.000) 2.083 ======================= Grid point 25 (16/42) ======================= q-point: ( 0.00 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( 0.000 -2.608 0.000) 2.608 0.561 ( 0.000 -3.724 0.000) 3.724 0.689 ( 0.000 2.104 0.000) 2.104 0.691 ( 0.000 2.181 0.000) 2.181 0.718 ( 0.000 -3.699 0.000) 3.699 0.816 ( 0.000 -3.100 0.000) 3.100 0.817 ( 0.000 -4.085 0.000) 4.085 0.843 ( 0.000 -5.944 0.000) 5.944 0.876 ( 0.000 -1.728 0.000) 1.728 0.938 ( 0.000 -4.475 0.000) 4.475 1.014 ( 0.000 5.368 0.000) 5.368 1.058 ( 0.000 1.529 0.000) 1.529 1.088 ( 0.000 -2.234 0.000) 2.234 1.099 ( 0.000 -2.635 0.000) 2.635 1.214 ( 0.000 -3.572 0.000) 3.572 1.225 ( 0.000 -2.481 0.000) 2.481 1.271 ( 0.000 1.782 0.000) 1.782 1.370 ( 0.000 -3.202 0.000) 3.202 1.387 ( 0.000 3.122 0.000) 3.122 1.437 ( 0.000 3.956 0.000) 3.956 1.455 ( 0.000 2.673 0.000) 2.673 1.507 ( 0.000 -0.783 0.000) 0.783 1.573 ( 0.000 -1.856 0.000) 1.856 1.595 ( 0.000 -1.310 0.000) 1.310 1.601 ( 0.000 4.479 0.000) 4.479 1.726 ( 0.000 0.674 0.000) 0.674 1.737 ( 0.000 0.821 0.000) 0.821 1.741 ( 0.000 0.110 0.000) 0.110 1.812 ( 0.000 1.976 0.000) 1.976 1.827 ( 0.000 -2.430 0.000) 2.430 1.928 ( 0.000 6.050 0.000) 6.050 1.990 ( 0.000 2.090 0.000) 2.090 1.991 ( 0.000 4.698 0.000) 4.698 2.052 ( 0.000 4.437 0.000) 4.437 2.061 ( 0.000 -0.516 0.000) 0.516 2.115 ( 0.000 2.895 0.000) 2.895 2.354 ( 0.000 -0.213 0.000) 0.213 2.366 ( 0.000 -0.133 0.000) 0.133 2.404 ( 0.000 2.902 0.000) 2.902 2.462 ( 0.000 3.802 0.000) 3.802 2.536 ( 0.000 -1.523 0.000) 1.523 2.577 ( 0.000 -1.809 0.000) 1.809 2.583 ( 0.000 -2.198 0.000) 2.198 2.589 ( 0.000 -11.084 0.000) 11.084 2.608 ( 0.000 -1.455 0.000) 1.455 2.620 ( 0.000 -10.358 0.000) 10.358 2.743 ( 0.000 -10.060 0.000) 10.060 2.749 ( 0.000 -0.373 0.000) 0.373 2.784 ( 0.000 -8.749 0.000) 8.749 2.826 ( 0.000 1.345 0.000) 1.345 2.870 ( 0.000 -3.816 0.000) 3.816 2.936 ( 0.000 -2.855 0.000) 2.855 3.492 ( 0.000 5.031 0.000) 5.031 3.591 ( 0.000 0.419 0.000) 0.419 3.614 ( 0.000 0.410 0.000) 0.410 3.668 ( 0.000 -4.548 0.000) 4.548 4.284 ( 0.000 8.521 0.000) 8.521 4.355 ( 0.000 1.473 0.000) 1.473 4.436 ( 0.000 -2.039 0.000) 2.039 4.539 ( 0.000 -3.420 0.000) 3.420 ======================= Grid point 26 (17/42) ======================= q-point: ( 0.20 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( 0.630 -2.051 0.000) 2.145 0.551 ( -0.450 -2.311 0.000) 2.354 0.658 ( -2.600 1.992 0.000) 3.275 0.670 ( -2.148 1.513 0.000) 2.627 0.706 ( -0.167 -2.409 0.000) 2.415 0.807 ( -0.813 -3.912 0.000) 3.995 0.837 ( 1.092 -2.208 0.000) 2.463 0.845 ( 0.284 -2.780 0.000) 2.795 0.915 ( 2.914 -0.854 0.000) 3.037 0.974 ( 3.539 -3.880 0.000) 5.252 0.989 ( -0.867 4.208 0.000) 4.297 1.092 ( 1.488 -0.745 0.000) 1.664 1.121 ( 2.947 3.033 0.000) 4.229 1.144 ( 3.008 -5.101 0.000) 5.922 1.199 ( -0.565 -6.076 0.000) 6.102 1.229 ( -0.046 -2.134 0.000) 2.135 1.300 ( 2.615 2.168 0.000) 3.397 1.381 ( -0.219 3.701 0.000) 3.708 1.390 ( 1.623 -0.895 0.000) 1.853 1.444 ( -1.141 3.247 0.000) 3.442 1.445 ( 1.019 1.846 0.000) 2.109 1.510 ( -0.000 -0.582 0.000) 0.582 1.573 ( -1.213 -0.458 0.000) 1.297 1.583 ( -1.154 -0.908 0.000) 1.469 1.585 ( 0.060 1.558 0.000) 1.559 1.673 ( -4.469 0.288 0.000) 4.479 1.706 ( -2.435 -0.128 0.000) 2.439 1.709 ( -2.109 -0.059 0.000) 2.110 1.806 ( -0.205 1.557 0.000) 1.570 1.857 ( -4.674 6.400 0.000) 7.925 1.867 ( 1.775 -0.084 0.000) 1.777 1.989 ( -1.070 2.976 0.000) 3.162 2.009 ( 1.155 0.281 0.000) 1.188 2.047 ( 0.226 3.902 0.000) 3.908 2.087 ( 1.876 0.536 0.000) 1.951 2.124 ( 0.005 1.818 0.000) 1.818 2.357 ( -0.402 -0.142 0.000) 0.426 2.360 ( 0.672 0.376 0.000) 0.770 2.412 ( 0.762 2.417 0.000) 2.534 2.463 ( -0.186 3.620 0.000) 3.625 2.504 ( -1.624 -3.509 0.000) 3.867 2.531 ( -2.580 -2.643 0.000) 3.694 2.570 ( -3.131 -1.821 0.000) 3.622 2.572 ( -1.585 -3.407 0.000) 3.758 2.636 ( 3.160 -9.918 0.000) 10.409 2.652 ( 2.255 -8.696 0.000) 8.984 2.731 ( -1.045 -4.894 0.000) 5.004 2.753 ( 0.638 -10.071 0.000) 10.092 2.797 ( 0.522 -4.014 0.000) 4.048 2.810 ( -1.406 1.464 0.000) 2.030 2.871 ( 0.102 -2.698 0.000) 2.700 2.920 ( -1.472 -2.591 0.000) 2.980 3.525 ( 2.900 2.812 0.000) 4.040 3.535 ( -2.580 3.582 0.000) 4.415 3.640 ( -2.770 -3.549 0.000) 4.502 3.650 ( 0.956 -1.874 0.000) 2.104 4.317 ( 2.833 7.143 0.000) 7.685 4.317 ( -1.367 4.353 0.000) 4.563 4.478 ( 2.140 -3.299 0.000) 3.932 4.520 ( -1.784 -2.611 0.000) 3.162 ======================= Grid point 27 (18/42) ======================= q-point: ( 0.40 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( 1.728 -0.846 0.000) 1.924 0.564 ( 1.827 -0.374 0.000) 1.865 0.599 ( -2.927 0.829 0.000) 3.042 0.615 ( -2.994 0.555 0.000) 3.045 0.729 ( 2.398 -0.346 0.000) 2.423 0.781 ( -2.063 -1.825 0.000) 2.755 0.851 ( 0.337 -0.479 0.000) 0.586 0.852 ( 0.273 -0.587 0.000) 0.647 0.959 ( 1.379 1.099 0.000) 1.763 0.977 ( -0.570 2.959 0.000) 3.014 1.057 ( 4.014 -1.789 0.000) 4.395 1.121 ( -2.096 0.841 0.000) 2.258 1.153 ( 3.935 -1.666 0.000) 4.273 1.193 ( 1.677 -4.309 0.000) 4.624 1.198 ( -0.517 -3.356 0.000) 3.395 1.223 ( -0.948 -3.238 0.000) 3.374 1.354 ( 2.380 4.532 0.000) 5.119 1.389 ( 0.166 4.513 0.000) 4.516 1.412 ( -1.346 4.809 0.000) 4.994 1.414 ( 0.257 3.520 0.000) 3.529 1.483 ( 2.571 -2.231 0.000) 3.404 1.504 ( -0.062 -0.883 0.000) 0.885 1.524 ( -2.262 0.781 0.000) 2.392 1.543 ( -2.941 -1.304 0.000) 3.218 1.608 ( 1.454 -1.343 0.000) 1.979 1.635 ( 1.317 -2.191 0.000) 2.557 1.643 ( -2.406 -0.917 0.000) 2.575 1.679 ( -1.821 -2.324 0.000) 2.952 1.784 ( -1.820 5.467 0.000) 5.762 1.787 ( -1.282 3.345 0.000) 3.583 1.896 ( 1.507 -0.408 0.000) 1.561 1.942 ( -2.940 -0.323 0.000) 2.958 2.047 ( 2.384 0.888 0.000) 2.544 2.069 ( 1.538 2.652 0.000) 3.065 2.100 ( -2.123 0.781 0.000) 2.262 2.100 ( -0.702 1.038 0.000) 1.253 2.369 ( 1.557 -0.335 0.000) 1.592 2.382 ( 1.000 0.342 0.000) 1.057 2.425 ( 0.388 2.880 0.000) 2.906 2.445 ( -1.446 3.569 0.000) 3.851 2.486 ( -0.517 -4.553 0.000) 4.582 2.490 ( -1.266 -2.919 0.000) 3.182 2.517 ( -0.834 -1.352 0.000) 1.589 2.537 ( -1.767 -2.804 0.000) 3.314 2.689 ( 1.766 -11.252 0.000) 11.390 2.696 ( 1.699 -10.852 0.000) 10.984 2.718 ( 0.065 -6.685 0.000) 6.685 2.748 ( -1.582 -8.575 0.000) 8.719 2.792 ( 0.102 -0.404 0.000) 0.417 2.798 ( -0.280 -1.912 0.000) 1.932 2.873 ( 0.135 -0.654 0.000) 0.668 2.887 ( -1.420 -0.859 0.000) 1.659 3.515 ( 0.825 3.883 0.000) 3.969 3.562 ( -2.807 0.366 0.000) 2.831 3.596 ( 2.215 -0.787 0.000) 2.350 3.642 ( -1.592 -2.155 0.000) 2.679 4.330 ( 2.242 5.668 0.000) 6.095 4.363 ( 0.431 5.239 0.000) 5.257 4.485 ( -0.723 -1.600 0.000) 1.756 4.494 ( -0.489 -2.757 0.000) 2.800 ======================= Grid point 30 (19/42) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( 0.000 -1.272 0.000) 1.272 0.510 ( 0.000 1.272 0.000) 1.272 0.711 ( 0.000 -3.961 0.000) 3.961 0.711 ( 0.000 3.961 0.000) 3.961 0.713 ( 0.000 -0.132 0.000) 0.132 0.713 ( 0.000 0.132 0.000) 0.132 0.773 ( 0.000 -0.170 0.000) 0.170 0.773 ( 0.000 0.170 0.000) 0.170 0.871 ( 0.000 -1.697 0.000) 1.697 0.871 ( 0.000 1.697 0.000) 1.697 1.078 ( 0.000 -0.282 0.000) 0.282 1.078 ( 0.000 0.282 0.000) 0.282 1.078 ( 0.000 -0.263 0.000) 0.263 1.078 ( 0.000 0.263 0.000) 0.263 1.183 ( 0.000 -1.203 0.000) 1.203 1.183 ( 0.000 1.203 0.000) 1.203 1.308 ( 0.000 -2.334 0.000) 2.334 1.308 ( 0.000 2.335 0.000) 2.335 1.443 ( 0.000 -2.471 0.000) 2.471 1.443 ( 0.000 2.471 0.000) 2.471 1.521 ( 0.000 -3.542 0.000) 3.542 1.521 ( 0.000 3.542 0.000) 3.542 1.547 ( 0.000 -3.318 0.000) 3.318 1.547 ( 0.000 3.318 0.000) 3.318 1.692 ( 0.000 -4.580 0.000) 4.580 1.692 ( 0.000 4.580 0.000) 4.580 1.738 ( 0.000 -0.466 0.000) 0.466 1.738 ( 0.000 0.466 0.000) 0.466 1.820 ( 0.000 -0.647 0.000) 0.647 1.820 ( 0.000 0.647 0.000) 0.647 2.013 ( 0.000 -2.154 0.000) 2.154 2.013 ( 0.000 2.154 0.000) 2.154 2.030 ( 0.000 -2.065 0.000) 2.065 2.030 ( 0.000 2.065 0.000) 2.065 2.121 ( 0.000 -2.051 0.000) 2.051 2.121 ( 0.000 2.051 0.000) 2.051 2.393 ( 0.000 -4.543 0.000) 4.543 2.393 ( 0.000 4.543 0.000) 4.543 2.400 ( 0.000 -4.499 0.000) 4.499 2.400 ( 0.000 4.499 0.000) 4.499 2.499 ( 0.000 -2.663 0.000) 2.663 2.499 ( 0.000 2.663 0.000) 2.663 2.553 ( 0.000 -0.078 0.000) 0.078 2.553 ( 0.000 0.078 0.000) 0.078 2.603 ( 0.000 -2.722 0.000) 2.722 2.603 ( 0.000 2.722 0.000) 2.722 2.626 ( 0.000 -6.436 0.000) 6.436 2.626 ( 0.000 6.436 0.000) 6.436 2.811 ( 0.000 -3.909 0.000) 3.909 2.811 ( 0.000 3.909 0.000) 3.909 2.888 ( 0.000 -3.169 0.000) 3.169 2.888 ( 0.000 3.169 0.000) 3.169 3.582 ( 0.000 -4.469 0.000) 4.469 3.582 ( 0.000 4.469 0.000) 4.469 3.605 ( 0.000 -0.876 0.000) 0.876 3.605 ( 0.000 0.876 0.000) 0.876 4.393 ( 0.000 -2.275 0.000) 2.275 4.393 ( 0.000 2.275 0.000) 2.275 4.437 ( 0.000 -6.921 0.000) 6.921 4.437 ( 0.000 6.921 0.000) 6.921 ======================= Grid point 32 (20/42) ======================= q-point: ( 0.20 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.517 ( 0.762 -0.900 0.000) 1.179 0.517 ( 0.762 0.900 0.000) 1.179 0.681 ( -2.856 -0.450 0.000) 2.891 0.681 ( -2.856 0.450 0.000) 2.891 0.740 ( 2.558 -5.672 0.000) 6.222 0.740 ( 2.558 5.672 0.000) 6.222 0.785 ( 1.059 -2.082 0.000) 2.336 0.785 ( 1.059 2.082 0.000) 2.336 0.913 ( 3.707 -1.344 0.000) 3.943 0.913 ( 3.707 1.344 0.000) 3.943 1.076 ( -0.354 -5.016 0.000) 5.029 1.076 ( -0.354 5.017 0.000) 5.029 1.095 ( 1.702 -0.830 0.000) 1.893 1.095 ( 1.702 0.830 0.000) 1.893 1.185 ( 0.149 -2.472 0.000) 2.476 1.185 ( 0.149 2.472 0.000) 2.476 1.340 ( 3.028 -2.278 0.000) 3.789 1.340 ( 3.028 2.278 0.000) 3.789 1.443 ( 0.157 -2.413 0.000) 2.418 1.443 ( 0.157 2.413 0.000) 2.418 1.519 ( -0.344 -3.653 0.000) 3.669 1.519 ( -0.344 3.653 0.000) 3.669 1.544 ( -0.575 -2.921 0.000) 2.977 1.544 ( -0.575 2.921 0.000) 2.977 1.644 ( -3.194 -2.839 0.000) 4.273 1.644 ( -3.194 2.839 0.000) 4.273 1.705 ( -2.851 -0.090 0.000) 2.852 1.705 ( -2.851 0.090 0.000) 2.852 1.845 ( 1.315 -2.034 0.000) 2.422 1.845 ( 1.315 2.034 0.000) 2.422 1.964 ( -3.825 -4.026 0.000) 5.553 1.964 ( -3.825 4.026 0.000) 5.553 2.056 ( 1.599 -2.994 0.000) 3.394 2.056 ( 1.599 2.994 0.000) 3.394 2.114 ( -0.542 -2.475 0.000) 2.534 2.114 ( -0.542 2.475 0.000) 2.534 2.393 ( -0.396 -4.462 0.000) 4.480 2.393 ( -0.396 4.462 0.000) 4.480 2.394 ( 0.190 -4.050 0.000) 4.055 2.394 ( 0.190 4.050 0.000) 4.055 2.497 ( -0.377 -3.669 0.000) 3.688 2.497 ( -0.377 3.669 0.000) 3.688 2.545 ( -1.068 -0.637 0.000) 1.243 2.545 ( -1.068 0.637 0.000) 1.243 2.598 ( -0.194 -4.324 0.000) 4.328 2.598 ( -0.194 4.324 0.000) 4.328 2.609 ( -0.965 -5.015 0.000) 5.107 2.609 ( -0.965 5.015 0.000) 5.107 2.829 ( 1.295 -3.059 0.000) 3.322 2.829 ( 1.295 3.059 0.000) 3.322 2.875 ( -1.107 -3.257 0.000) 3.440 2.875 ( -1.107 3.257 0.000) 3.440 3.578 ( -0.301 -2.874 0.000) 2.889 3.578 ( -0.301 2.874 0.000) 2.889 3.601 ( -0.469 -3.147 0.000) 3.182 3.601 ( -0.469 3.147 0.000) 3.182 4.403 ( 0.985 -4.352 0.000) 4.462 4.403 ( 0.985 4.352 0.000) 4.462 4.440 ( 0.244 -5.457 0.000) 5.463 4.440 ( 0.244 5.457 0.000) 5.463 ======================= Grid point 34 (21/42) ======================= q-point: ( 0.40 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( 2.447 -0.628 0.000) 2.526 0.548 ( 2.447 0.628 0.000) 2.526 0.612 ( -3.673 -0.604 0.000) 3.722 0.612 ( -3.673 0.604 0.000) 3.722 0.791 ( 1.863 -5.214 0.000) 5.536 0.791 ( 1.863 5.214 0.000) 5.536 0.804 ( 0.435 -3.397 0.000) 3.425 0.804 ( 0.435 3.397 0.000) 3.425 0.994 ( 3.803 -2.942 0.000) 4.808 0.994 ( 3.803 2.942 0.000) 4.808 1.054 ( -2.036 -5.168 0.000) 5.555 1.054 ( -2.036 5.168 0.000) 5.555 1.144 ( 2.709 -0.838 0.000) 2.835 1.144 ( 2.709 0.838 0.000) 2.835 1.181 ( -0.824 -1.382 0.000) 1.609 1.181 ( -0.824 1.382 0.000) 1.609 1.418 ( 4.215 -2.281 0.000) 4.793 1.418 ( 4.215 2.281 0.000) 4.793 1.454 ( 0.877 -1.761 0.000) 1.967 1.454 ( 0.877 1.761 0.000) 1.967 1.499 ( -1.623 -2.690 0.000) 3.142 1.499 ( -1.623 2.690 0.000) 3.142 1.509 ( -2.864 -2.254 0.000) 3.644 1.509 ( -2.864 2.254 0.000) 3.645 1.609 ( 0.279 -0.907 0.000) 0.949 1.609 ( 0.279 0.907 0.000) 0.949 1.645 ( -2.708 -1.085 0.000) 2.918 1.645 ( -2.708 1.085 0.000) 2.918 1.857 ( 0.292 -3.376 0.000) 3.388 1.857 ( 0.292 3.376 0.000) 3.388 1.886 ( -3.052 -4.681 0.000) 5.588 1.886 ( -3.052 4.681 0.000) 5.588 2.086 ( 1.203 -2.183 0.000) 2.492 2.086 ( 1.203 2.183 0.000) 2.492 2.103 ( -0.601 -0.681 0.000) 0.908 2.103 ( -0.601 0.681 0.000) 0.908 2.394 ( 0.495 -3.268 0.000) 3.305 2.394 ( 0.495 3.268 0.000) 3.305 2.401 ( 0.164 -2.884 0.000) 2.889 2.401 ( 0.164 2.884 0.000) 2.889 2.487 ( -0.125 -2.326 0.000) 2.329 2.487 ( -0.125 2.326 0.000) 2.329 2.509 ( -2.033 -1.335 0.000) 2.432 2.509 ( -2.033 1.335 0.000) 2.432 2.601 ( 0.239 -3.493 0.000) 3.501 2.601 ( 0.239 3.493 0.000) 3.501 2.602 ( 0.033 -2.915 0.000) 2.915 2.602 ( 0.033 2.915 0.000) 2.915 2.847 ( 0.448 -2.656 0.000) 2.693 2.847 ( 0.448 2.656 0.000) 2.693 2.855 ( -0.663 -3.022 0.000) 3.094 2.855 ( -0.663 3.022 0.000) 3.094 3.577 ( 0.239 -1.052 0.000) 1.079 3.577 ( 0.239 1.052 0.000) 1.079 3.588 ( -0.734 -3.459 0.000) 3.536 3.588 ( -0.734 3.459 0.000) 3.536 4.426 ( 1.082 -4.289 0.000) 4.424 4.426 ( 1.082 4.290 0.000) 4.424 4.441 ( -0.316 -3.047 0.000) 3.064 4.441 ( -0.316 3.047 0.000) 3.064 ======================= Grid point 65 (22/42) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.255 ( 0.000 0.000 10.586) 10.586 0.285 ( 0.000 0.000 13.056) 13.056 0.387 ( 0.000 0.000 -1.601) 1.601 0.403 ( 0.000 0.000 17.726) 17.726 0.526 ( 0.000 0.000 -9.863) 9.863 0.567 ( 0.000 0.000 -1.007) 1.007 0.637 ( 0.000 0.000 -3.242) 3.242 0.752 ( 0.000 0.000 -8.202) 8.202 0.769 ( 0.000 0.000 2.843) 2.843 0.815 ( 0.000 0.000 -1.722) 1.722 0.885 ( 0.000 0.000 1.084) 1.084 0.902 ( 0.000 0.000 -0.656) 0.656 0.950 ( 0.000 0.000 1.512) 1.512 0.984 ( 0.000 0.000 -1.578) 1.578 0.994 ( 0.000 0.000 -3.309) 3.309 1.013 ( 0.000 0.000 -6.962) 6.962 1.064 ( 0.000 0.000 -0.052) 0.052 1.085 ( 0.000 0.000 -1.673) 1.673 1.206 ( 0.000 0.000 2.486) 2.486 1.254 ( 0.000 0.000 -1.791) 1.791 1.363 ( 0.000 0.000 4.308) 4.308 1.375 ( 0.000 0.000 4.181) 4.181 1.480 ( 0.000 0.000 -2.362) 2.362 1.481 ( 0.000 0.000 -4.596) 4.596 1.509 ( 0.000 0.000 0.789) 0.789 1.532 ( 0.000 0.000 -1.342) 1.342 1.615 ( 0.000 0.000 1.786) 1.786 1.627 ( 0.000 0.000 1.600) 1.600 1.648 ( 0.000 0.000 -1.216) 1.216 1.658 ( 0.000 0.000 -2.022) 2.022 1.674 ( 0.000 0.000 6.172) 6.172 1.747 ( 0.000 0.000 0.114) 0.114 1.917 ( 0.000 0.000 3.772) 3.772 1.955 ( 0.000 0.000 -1.146) 1.146 1.982 ( 0.000 0.000 -1.168) 1.168 2.009 ( 0.000 0.000 -1.849) 1.849 2.123 ( 0.000 0.000 0.316) 0.316 2.132 ( 0.000 0.000 -0.567) 0.567 2.277 ( 0.000 0.000 1.476) 1.476 2.307 ( 0.000 0.000 -1.203) 1.203 2.340 ( 0.000 0.000 0.781) 0.781 2.363 ( 0.000 0.000 -1.065) 1.065 2.610 ( 0.000 0.000 0.274) 0.274 2.617 ( 0.000 0.000 -0.287) 0.287 2.658 ( 0.000 0.000 5.853) 5.853 2.736 ( 0.000 0.000 0.263) 0.263 2.742 ( 0.000 0.000 -0.257) 0.257 2.769 ( 0.000 0.000 -3.777) 3.777 2.873 ( 0.000 0.000 0.011) 0.011 2.898 ( 0.000 0.000 -1.938) 1.938 2.985 ( 0.000 0.000 1.309) 1.309 3.000 ( 0.000 0.000 -0.037) 0.037 3.741 ( 0.000 0.000 2.631) 2.631 3.821 ( 0.000 0.000 -4.608) 4.608 4.004 ( 0.000 0.000 1.939) 1.939 4.036 ( 0.000 0.000 -0.648) 0.648 4.637 ( 0.000 0.000 4.495) 4.495 4.734 ( 0.000 0.000 -4.049) 4.049 5.040 ( 0.000 0.000 0.404) 0.404 5.050 ( 0.000 0.000 -0.465) 0.465 ======================= Grid point 66 (23/42) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.232 ( 4.193 0.000 6.853) 8.034 0.385 ( 1.526 0.000 -4.386) 4.644 0.424 ( 10.381 0.000 7.396) 12.747 0.556 ( 6.726 0.000 6.167) 9.125 0.586 ( 5.042 0.000 -7.435) 8.984 0.608 ( -1.554 0.000 -3.278) 3.628 0.649 ( 1.820 0.000 -0.610) 1.920 0.740 ( -0.853 0.000 -4.700) 4.776 0.777 ( 0.332 0.000 2.057) 2.084 0.807 ( -1.078 0.000 -0.986) 1.461 0.866 ( 1.701 0.000 2.161) 2.750 0.916 ( 1.573 0.000 -2.131) 2.649 0.957 ( 0.732 0.000 0.591) 0.941 0.971 ( -0.872 0.000 -0.747) 1.149 0.995 ( -1.012 0.000 -0.130) 1.021 1.031 ( -1.097 0.000 -2.707) 2.921 1.094 ( 6.556 0.000 0.160) 6.558 1.121 ( 5.457 0.000 -3.426) 6.444 1.186 ( -1.660 0.000 2.451) 2.960 1.236 ( -1.813 0.000 -1.933) 2.651 1.330 ( -0.744 0.000 8.037) 8.072 1.404 ( 2.076 0.000 1.617) 2.632 1.459 ( -2.182 0.000 2.474) 3.299 1.495 ( -1.840 0.000 -5.660) 5.952 1.529 ( 1.801 0.000 0.578) 1.892 1.546 ( 1.252 0.000 -1.017) 1.613 1.609 ( -0.467 0.000 1.516) 1.587 1.629 ( -0.554 0.000 0.635) 0.842 1.637 ( -0.961 0.000 -1.038) 1.415 1.658 ( 0.286 0.000 -1.869) 1.890 1.662 ( -1.075 0.000 1.517) 1.859 1.729 ( -1.347 0.000 -1.710) 2.177 1.884 ( -2.818 0.000 3.016) 4.127 1.932 ( -2.160 0.000 -0.354) 2.189 1.971 ( -0.319 0.000 1.104) 1.149 2.016 ( 0.241 0.000 -1.909) 1.924 2.135 ( 0.907 0.000 0.401) 0.991 2.145 ( 0.920 0.000 -0.556) 1.075 2.300 ( 2.378 0.000 1.050) 2.600 2.322 ( 1.639 0.000 -0.872) 1.856 2.335 ( -0.440 0.000 0.712) 0.837 2.353 ( -0.801 0.000 -0.822) 1.148 2.608 ( -0.612 0.000 0.088) 0.619 2.610 ( -0.960 0.000 -0.095) 0.965 2.689 ( 2.400 0.000 2.827) 3.708 2.731 ( -0.342 0.000 0.106) 0.358 2.733 ( -0.627 0.000 -0.116) 0.638 2.764 ( -0.372 0.000 -3.831) 3.849 2.892 ( 1.473 0.000 2.167) 2.620 2.928 ( 1.181 0.000 -0.796) 1.424 2.972 ( -0.628 0.000 1.402) 1.536 2.996 ( -0.294 0.000 -0.660) 0.723 3.788 ( 1.900 0.000 -0.172) 1.908 3.815 ( -0.196 0.000 -2.462) 2.470 3.972 ( -1.818 0.000 5.787) 6.065 4.130 ( 3.176 0.000 -10.662) 11.125 4.615 ( -0.127 0.000 4.565) 4.567 4.718 ( -1.118 0.000 -4.329) 4.471 4.957 ( -3.404 0.000 7.253) 8.012 5.034 ( -2.028 0.000 -1.598) 2.582 ======================= Grid point 67 (24/42) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.372 ( 6.316 0.000 -1.422) 6.474 0.420 ( 0.663 0.000 -3.401) 3.465 0.546 ( -1.000 0.000 -3.798) 3.928 0.585 ( -2.178 0.000 -7.022) 7.352 0.617 ( 8.010 0.000 2.918) 8.525 0.686 ( 3.849 0.000 -3.252) 5.039 0.692 ( 2.374 0.000 1.489) 2.802 0.725 ( -0.808 0.000 -1.791) 1.965 0.750 ( -3.163 0.000 0.819) 3.268 0.770 ( -2.398 0.000 -0.880) 2.554 0.868 ( -3.046 0.000 -0.832) 3.158 0.882 ( -3.414 0.000 -1.368) 3.677 0.966 ( 0.483 0.000 0.528) 0.716 0.972 ( 0.362 0.000 0.020) 0.362 1.075 ( 10.788 0.000 5.809) 12.253 1.144 ( 7.015 0.000 1.371) 7.148 1.162 ( -0.151 0.000 1.186) 1.196 1.188 ( -2.414 0.000 -1.168) 2.682 1.214 ( 2.850 0.000 4.952) 5.714 1.259 ( 5.146 0.000 3.434) 6.186 1.315 ( -2.453 0.000 1.376) 2.813 1.340 ( -3.043 0.000 2.687) 4.060 1.424 ( -2.840 0.000 -3.985) 4.893 1.465 ( -2.445 0.000 -4.785) 5.373 1.545 ( -0.670 0.000 3.017) 3.091 1.569 ( 1.801 0.000 0.015) 1.801 1.573 ( 1.153 0.000 -0.310) 1.194 1.600 ( -0.340 0.000 0.748) 0.822 1.613 ( -1.318 0.000 -0.467) 1.398 1.629 ( -5.392 0.000 -3.064) 6.201 1.723 ( 3.394 0.000 -0.864) 3.502 1.730 ( 3.834 0.000 -0.689) 3.895 1.822 ( -2.705 0.000 1.916) 3.315 1.859 ( -4.634 0.000 -1.660) 4.922 1.990 ( 1.515 0.000 1.650) 2.240 2.013 ( -0.616 0.000 -0.701) 0.933 2.149 ( 0.512 0.000 0.257) 0.573 2.155 ( -0.001 0.000 -0.255) 0.255 2.328 ( -0.097 0.000 0.028) 0.101 2.335 ( -0.771 0.000 -0.677) 1.026 2.363 ( 2.988 0.000 0.291) 3.002 2.370 ( 2.304 0.000 -0.282) 2.321 2.574 ( -1.991 0.000 0.062) 1.992 2.575 ( -2.061 0.000 -0.063) 2.062 2.729 ( 0.124 0.000 0.025) 0.126 2.729 ( 0.104 0.000 -0.034) 0.110 2.742 ( 2.442 0.000 0.904) 2.604 2.765 ( 0.221 0.000 -1.195) 1.215 2.885 ( -0.938 0.000 1.347) 1.642 2.907 ( -2.528 0.000 -0.147) 2.532 2.991 ( 1.584 0.000 0.877) 1.810 3.003 ( 0.420 0.000 -0.209) 0.469 3.794 ( 0.686 0.000 1.543) 1.689 3.821 ( -1.022 0.000 -0.255) 1.053 3.978 ( 3.251 0.000 3.144) 4.523 4.081 ( -5.823 0.000 -5.616) 8.090 4.658 ( 2.928 0.000 -0.647) 2.999 4.698 ( -1.151 0.000 -3.423) 3.611 4.942 ( 1.271 0.000 4.470) 4.647 4.985 ( -2.591 0.000 -0.072) 2.592 ======================= Grid point 70 (25/42) ======================= q-point: ( 0.00 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.228 ( 0.000 3.406 7.940) 8.640 0.362 ( 0.000 7.132 2.539) 7.570 0.420 ( 0.000 3.057 -0.541) 3.105 0.502 ( 0.000 -0.727 -12.205) 12.226 0.602 ( 0.000 12.662 10.409) 16.392 0.640 ( 0.000 6.684 1.668) 6.888 0.721 ( 0.000 7.323 -3.263) 8.017 0.772 ( 0.000 2.300 -3.450) 4.146 0.813 ( 0.000 3.694 2.486) 4.453 0.851 ( 0.000 2.810 -1.170) 3.044 0.880 ( 0.000 0.035 0.981) 0.982 0.902 ( 0.000 0.376 -0.822) 0.904 0.996 ( 0.000 -0.182 -0.829) 0.848 0.996 ( 0.000 4.319 -1.197) 4.482 1.053 ( 0.000 3.750 -0.143) 3.753 1.061 ( 0.000 1.480 0.044) 1.480 1.066 ( 0.000 0.586 -0.583) 0.827 1.102 ( 0.000 8.414 -5.407) 10.001 1.220 ( 0.000 -3.475 5.697) 6.674 1.251 ( 0.000 0.370 1.030) 1.094 1.297 ( 0.000 1.484 2.183) 2.640 1.326 ( 0.000 5.015 -0.132) 5.017 1.377 ( 0.000 -0.718 1.913) 2.043 1.472 ( 0.000 1.603 -4.865) 5.122 1.548 ( 0.000 1.175 0.974) 1.526 1.555 ( 0.000 2.823 0.358) 2.846 1.597 ( 0.000 0.716 2.010) 2.134 1.608 ( 0.000 1.626 0.242) 1.643 1.619 ( 0.000 0.410 -2.426) 2.461 1.660 ( 0.000 -0.602 -2.185) 2.266 1.722 ( 0.000 3.617 3.187) 4.821 1.755 ( 0.000 1.177 0.460) 1.264 1.884 ( 0.000 -2.877 3.128) 4.250 1.926 ( 0.000 -2.714 -1.234) 2.982 1.980 ( 0.000 -2.292 -0.048) 2.292 1.980 ( 0.000 -0.202 -0.406) 0.453 2.306 ( 0.000 1.778 1.764) 2.505 2.346 ( 0.000 0.802 -1.773) 1.946 2.396 ( 0.000 8.662 0.508) 8.676 2.401 ( 0.000 7.392 0.125) 7.393 2.499 ( 0.000 8.862 2.517) 9.213 2.555 ( 0.000 -1.169 -2.158) 2.455 2.661 ( 0.000 7.374 2.177) 7.689 2.681 ( 0.000 -3.229 0.001) 3.229 2.697 ( 0.000 7.036 6.524) 9.595 2.721 ( 0.000 2.115 1.939) 2.869 2.779 ( 0.000 1.313 -2.682) 2.986 2.857 ( 0.000 6.765 -3.298) 7.526 2.915 ( 0.000 2.187 -0.488) 2.241 2.979 ( 0.000 0.035 1.417) 1.418 2.983 ( 0.000 -0.365 -0.934) 1.002 3.125 ( 0.000 31.605 -28.622) 42.640 3.716 ( 0.000 -2.615 2.210) 3.423 3.785 ( 0.000 -3.660 -4.071) 5.474 3.992 ( 0.000 -1.381 2.044) 2.467 4.039 ( 0.000 0.036 -2.753) 2.753 4.550 ( 0.000 -8.451 4.827) 9.733 4.654 ( 0.000 -7.680 -4.314) 8.809 4.845 ( 0.000 -15.180 8.282) 17.292 4.929 ( 0.000 -11.507 -1.703) 11.633 ======================= Grid point 71 (26/42) ======================= q-point: ( 0.20 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.333 ( 0.744 8.117 4.317) 9.223 0.351 ( 9.733 -0.477 6.077) 11.485 0.423 ( 1.228 2.991 -2.083) 3.846 0.548 ( 4.009 -1.770 -9.950) 10.872 0.619 ( 0.907 3.508 0.264) 3.632 0.667 ( -4.565 4.941 -3.446) 7.558 0.718 ( 2.208 4.688 2.131) 5.603 0.766 ( -0.019 2.377 -2.603) 3.525 0.791 ( -2.159 1.081 1.421) 2.802 0.824 ( -2.352 1.297 -1.426) 3.041 0.901 ( 1.849 1.682 0.807) 2.626 0.907 ( 0.140 1.122 0.280) 1.165 0.974 ( -0.713 1.476 1.753) 2.400 1.014 ( -0.267 3.236 -1.670) 3.651 1.047 ( 1.197 4.619 1.102) 4.897 1.064 ( 2.745 3.438 0.412) 4.419 1.116 ( 4.159 4.196 0.096) 5.908 1.168 ( 4.786 6.393 -4.516) 9.174 1.240 ( 1.020 -1.091 5.068) 5.284 1.267 ( 0.946 2.796 1.764) 3.438 1.293 ( -1.981 3.911 -0.529) 4.416 1.328 ( 2.548 -5.710 -0.871) 6.314 1.397 ( 1.886 -0.288 3.185) 3.713 1.464 ( -1.756 1.718 -0.516) 2.510 1.562 ( 0.932 0.982 0.286) 1.384 1.572 ( 1.439 1.981 -0.165) 2.454 1.600 ( 0.288 0.916 -0.381) 1.033 1.618 ( 0.310 1.455 -1.019) 1.804 1.645 ( 0.745 0.924 -0.549) 1.307 1.658 ( 1.735 1.154 -2.128) 2.978 1.707 ( -1.602 4.075 1.777) 4.725 1.738 ( -1.176 3.155 -0.450) 3.397 1.855 ( -2.392 -2.302 3.010) 4.482 1.903 ( -2.421 -2.578 -1.335) 3.780 1.956 ( -0.847 -1.057 1.827) 2.274 1.991 ( 0.233 -2.017 -1.127) 2.322 2.305 ( -0.218 2.475 1.481) 2.893 2.341 ( -0.403 1.729 -1.761) 2.500 2.363 ( -2.810 7.471 0.730) 8.015 2.381 ( -1.499 8.780 -0.737) 8.938 2.504 ( 0.499 7.553 2.758) 8.056 2.555 ( -0.567 0.180 -1.238) 1.373 2.655 ( -0.646 11.945 2.901) 12.309 2.686 ( 0.471 -2.607 0.212) 2.657 2.689 ( 0.364 -1.532 0.509) 1.655 2.732 ( 1.723 5.370 0.376) 5.652 2.783 ( -1.309 3.950 -2.515) 4.862 2.828 ( -3.678 15.628 -7.364) 17.663 2.934 ( -0.297 5.548 1.211) 5.686 2.955 ( -0.481 -0.023 0.768) 0.906 2.982 ( -1.090 -0.700 -0.493) 1.386 2.991 ( -4.058 11.881 -3.993) 13.175 3.760 ( 1.534 -3.024 -0.396) 3.414 3.784 ( 0.484 -3.379 -2.625) 4.306 3.963 ( -1.669 -1.003 5.475) 5.811 4.110 ( 1.948 -2.230 -9.485) 9.936 4.541 ( 0.693 -7.109 4.755) 8.580 4.646 ( -0.473 -6.866 -4.339) 8.136 4.814 ( -1.657 -13.208 8.065) 15.564 4.906 ( -2.104 -11.903 -2.053) 12.260 ======================= Grid point 72 (27/42) ======================= q-point: ( 0.40 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.415 ( 5.131 3.875 -0.286) 6.436 0.454 ( 0.945 2.725 -1.879) 3.442 0.544 ( 7.468 -2.312 2.740) 8.285 0.576 ( -2.443 2.060 -2.896) 4.312 0.601 ( -1.216 1.256 -5.795) 6.053 0.633 ( 3.377 -1.541 -4.005) 5.461 0.721 ( -4.625 -1.813 0.692) 5.015 0.743 ( -3.370 -0.419 -1.583) 3.747 0.762 ( 2.026 3.339 -0.216) 3.911 0.782 ( -0.190 2.054 -1.578) 2.597 0.871 ( -1.805 0.769 0.208) 1.973 0.882 ( -2.633 1.270 -0.756) 3.019 0.995 ( 1.389 2.531 0.867) 3.014 1.011 ( -0.154 3.650 -0.663) 3.713 1.112 ( 1.808 0.067 1.314) 2.236 1.119 ( 1.443 1.088 1.083) 2.107 1.204 ( 5.122 4.441 3.595) 7.673 1.252 ( 0.739 -0.269 3.312) 3.404 1.263 ( 2.659 3.236 3.150) 5.240 1.281 ( 1.445 4.465 2.357) 5.252 1.324 ( 4.472 2.839 -0.436) 5.315 1.361 ( 0.253 -1.993 -2.005) 2.839 1.402 ( -3.461 3.789 -0.852) 5.202 1.423 ( -0.878 1.123 -1.555) 2.110 1.545 ( -1.894 0.887 1.875) 2.809 1.572 ( -2.483 -1.353 0.235) 2.837 1.608 ( 1.266 2.673 -0.756) 3.053 1.615 ( 1.085 3.313 -1.054) 3.642 1.651 ( 0.049 4.306 0.517) 4.337 1.682 ( -1.798 4.316 -2.009) 5.089 1.725 ( 3.394 0.609 0.140) 3.451 1.742 ( 3.138 1.825 -0.811) 3.720 1.801 ( -2.916 -1.434 1.929) 3.779 1.832 ( -4.262 -1.488 -1.373) 4.719 1.964 ( 1.298 -1.582 1.499) 2.537 1.987 ( -0.718 -1.958 -0.679) 2.193 2.299 ( -0.115 4.560 1.294) 4.741 2.313 ( -1.676 7.117 1.399) 7.444 2.337 ( 0.113 4.188 -1.948) 4.620 2.351 ( -1.288 7.605 -1.829) 7.928 2.522 ( 1.102 0.329 1.065) 1.567 2.539 ( -0.725 -1.670 -0.373) 1.858 2.645 ( 0.231 17.339 0.908) 17.364 2.686 ( -3.897 20.698 -2.949) 21.267 2.701 ( 0.756 -2.028 0.095) 2.166 2.704 ( 0.499 -2.059 -0.106) 2.121 2.802 ( 2.459 6.493 -0.145) 6.944 2.814 ( 1.759 5.162 -1.133) 5.570 2.883 ( -1.996 0.547 2.290) 3.087 2.924 ( -3.810 2.629 -0.942) 4.724 2.977 ( 1.256 -0.865 1.050) 1.851 2.989 ( 0.268 -0.365 0.176) 0.486 3.772 ( 1.060 -2.564 1.433) 3.123 3.798 ( -0.586 -2.682 -0.320) 2.764 3.962 ( 2.517 -1.542 2.894) 4.134 4.055 ( -5.522 -2.705 -4.971) 7.907 4.593 ( 3.135 -6.292 0.202) 7.033 4.635 ( -1.022 -6.043 -2.828) 6.750 4.810 ( 1.308 -12.931 3.881) 13.564 4.855 ( -2.736 -12.533 -0.669) 12.846 ======================= Grid point 75 (28/42) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.391 ( 0.000 10.501 -2.110) 10.711 0.472 ( 0.000 4.961 -2.307) 5.471 0.488 ( 0.000 3.845 0.199) 3.850 0.534 ( 0.000 3.755 -9.218) 9.954 0.749 ( 0.000 3.609 2.536) 4.411 0.802 ( 0.000 6.746 2.060) 7.053 0.815 ( 0.000 0.380 0.654) 0.756 0.830 ( 0.000 2.770 -3.357) 4.353 0.870 ( 0.000 0.534 0.220) 0.578 0.878 ( 0.000 -0.462 -1.098) 1.191 0.907 ( 0.000 2.827 0.205) 2.835 0.924 ( 0.000 1.807 -0.734) 1.951 1.040 ( 0.000 8.226 2.449) 8.583 1.076 ( 0.000 5.913 0.912) 5.983 1.111 ( 0.000 5.774 0.206) 5.778 1.130 ( 0.000 4.241 0.107) 4.242 1.235 ( 0.000 10.907 1.789) 11.053 1.244 ( 0.000 3.521 1.179) 3.713 1.245 ( 0.000 2.313 0.354) 2.339 1.302 ( 0.000 9.057 -3.612) 9.750 1.379 ( 0.000 1.979 4.628) 5.033 1.402 ( 0.000 6.657 1.285) 6.780 1.442 ( 0.000 6.327 -0.467) 6.344 1.526 ( 0.000 3.456 -5.736) 6.697 1.557 ( 0.000 -2.982 1.441) 3.312 1.565 ( 0.000 -2.670 -0.461) 2.710 1.583 ( 0.000 2.386 2.186) 3.236 1.648 ( 0.000 1.212 -2.853) 3.100 1.689 ( 0.000 5.849 0.361) 5.860 1.712 ( 0.000 6.579 -1.745) 6.807 1.779 ( 0.000 1.499 1.111) 1.865 1.793 ( 0.000 2.403 -0.173) 2.409 1.814 ( 0.000 -4.125 1.777) 4.491 1.847 ( 0.000 -5.435 -1.344) 5.598 1.949 ( 0.000 -0.110 3.289) 3.291 1.976 ( 0.000 -0.196 1.032) 1.051 2.319 ( 0.000 0.391 0.515) 0.646 2.341 ( 0.000 -0.476 -1.401) 1.479 2.489 ( 0.000 0.692 -0.783) 1.045 2.509 ( 0.000 0.026 -2.303) 2.303 2.528 ( 0.000 -0.275 -0.093) 0.290 2.530 ( 0.000 -1.069 -0.145) 1.078 2.617 ( 0.000 -2.692 0.875) 2.831 2.619 ( 0.000 -1.241 0.590) 1.374 2.783 ( 0.000 3.154 1.663) 3.566 2.807 ( 0.000 1.107 -0.599) 1.259 2.870 ( 0.000 -0.860 1.673) 1.882 2.907 ( 0.000 -2.185 -1.762) 2.807 3.008 ( 0.000 7.571 2.192) 7.882 3.054 ( 0.000 11.527 -1.708) 11.653 3.156 ( 0.000 13.977 10.805) 17.666 3.472 ( 0.000 5.256 -17.399) 18.175 3.636 ( 0.000 -6.053 1.205) 6.172 3.678 ( 0.000 -7.791 -2.573) 8.205 3.925 ( 0.000 -6.833 1.970) 7.111 3.993 ( 0.000 -6.518 -5.680) 8.646 4.354 ( 0.000 -10.411 6.423) 12.233 4.487 ( 0.000 -7.959 -5.690) 9.784 4.587 ( 0.000 -9.508 7.233) 11.946 4.673 ( 0.000 -12.759 -1.668) 12.868 ======================= Grid point 76 (29/42) ======================= q-point: ( 0.20 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.428 ( 2.607 6.895 0.799) 7.414 0.482 ( 0.917 3.164 -1.233) 3.517 0.487 ( 1.562 6.778 -0.004) 6.956 0.568 ( 3.262 3.782 -8.982) 10.277 0.703 ( -3.798 3.870 1.161) 5.545 0.735 ( -6.019 0.970 -0.985) 6.175 0.780 ( -3.942 -1.361 0.854) 4.256 0.809 ( -0.777 5.124 1.261) 5.334 0.826 ( -1.506 2.673 -3.182) 4.420 0.848 ( -1.807 2.517 -1.995) 3.685 0.933 ( 1.553 2.499 0.547) 2.993 0.939 ( 0.195 2.427 0.638) 2.517 1.062 ( 0.674 6.072 1.155) 6.218 1.098 ( -0.779 5.222 -1.681) 5.541 1.110 ( 1.375 3.983 2.785) 5.051 1.147 ( 1.106 3.332 -0.471) 3.542 1.238 ( 0.760 2.929 2.409) 3.868 1.248 ( 0.174 3.089 0.766) 3.187 1.262 ( -0.068 3.189 0.350) 3.209 1.301 ( -1.365 1.360 -1.977) 2.760 1.388 ( 2.108 8.580 0.540) 8.852 1.401 ( 0.552 7.500 -0.614) 7.546 1.415 ( 1.805 2.411 4.908) 5.758 1.524 ( -0.183 4.197 -2.419) 4.848 1.570 ( 0.742 0.137 -1.405) 1.595 1.581 ( 0.873 0.838 -0.838) 1.472 1.644 ( 3.255 2.307 1.359) 4.214 1.674 ( 1.438 2.513 -0.493) 2.937 1.698 ( 1.079 5.304 0.934) 5.492 1.723 ( 0.851 4.174 -1.070) 4.392 1.781 ( 0.073 1.605 1.144) 1.972 1.802 ( 0.867 2.359 -0.690) 2.607 1.814 ( -0.349 -0.426 1.619) 1.710 1.839 ( -0.631 -3.474 -1.332) 3.774 1.934 ( -0.473 -0.531 1.903) 2.031 1.966 ( -1.214 0.196 -0.413) 1.297 2.313 ( -0.521 -0.077 0.663) 0.847 2.336 ( -0.485 -0.423 -1.315) 1.464 2.458 ( -1.593 0.742 1.346) 2.214 2.502 ( -1.851 -1.010 -1.427) 2.546 2.526 ( 0.301 2.079 -0.066) 2.101 2.542 ( 0.054 -0.753 -0.724) 1.046 2.610 ( -0.014 -3.431 0.831) 3.531 2.622 ( 0.488 -2.498 -0.223) 2.555 2.802 ( 1.350 1.929 -0.237) 2.366 2.809 ( 0.269 0.669 -0.677) 0.990 2.885 ( 1.276 -1.158 1.739) 2.448 2.914 ( 0.355 -2.972 -0.943) 3.138 3.012 ( 0.119 10.579 2.690) 10.916 3.019 ( -1.070 12.391 2.416) 12.669 3.186 ( 1.270 14.609 2.175) 14.825 3.328 ( -10.563 11.332 -9.446) 18.144 3.663 ( -0.082 -7.448 -0.782) 7.490 3.673 ( 1.482 -8.480 -2.018) 8.842 3.914 ( -0.629 -5.222 3.616) 6.383 4.014 ( 0.014 -8.890 -6.249) 10.867 4.367 ( 1.575 -10.599 6.126) 12.343 4.497 ( 1.039 -8.350 -5.326) 9.958 4.542 ( -3.447 -11.166 7.392) 13.827 4.654 ( -2.137 -11.289 -3.253) 11.941 ======================= Grid point 77 (30/42) ======================= q-point: ( 0.40 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( 3.414 3.010 2.342) 5.119 0.510 ( 2.780 2.616 -1.030) 3.954 0.566 ( 0.712 2.773 -0.249) 2.874 0.584 ( -3.811 0.921 -0.267) 3.930 0.631 ( -0.451 1.312 -1.900) 2.353 0.678 ( 3.724 4.466 -5.983) 8.343 0.706 ( -3.758 0.838 1.457) 4.116 0.766 ( -3.709 3.365 -4.146) 6.502 0.822 ( 1.199 3.134 -0.297) 3.368 0.834 ( -0.097 3.123 -1.399) 3.423 0.919 ( -1.350 3.949 0.934) 4.277 0.932 ( -1.920 3.734 -0.265) 4.208 1.060 ( 0.673 4.095 1.279) 4.343 1.085 ( -0.795 3.871 -0.828) 4.038 1.131 ( 0.860 1.596 1.631) 2.438 1.150 ( -0.642 1.932 -0.315) 2.061 1.231 ( -0.299 -0.546 0.935) 1.123 1.241 ( -1.148 -0.291 -0.261) 1.212 1.273 ( 1.670 0.537 1.328) 2.200 1.292 ( -0.138 -0.677 -0.261) 0.738 1.438 ( 2.476 4.323 3.161) 5.900 1.452 ( 2.331 5.029 0.475) 5.563 1.476 ( 2.526 5.103 0.393) 5.707 1.506 ( -1.963 4.141 0.417) 4.601 1.564 ( 0.652 2.967 1.052) 3.215 1.595 ( -0.585 4.039 -1.850) 4.481 1.681 ( 0.823 4.824 0.268) 4.901 1.691 ( 0.193 3.933 -1.141) 4.100 1.732 ( 1.515 1.439 0.361) 2.120 1.738 ( 0.659 0.492 -0.213) 0.850 1.780 ( 0.058 2.057 0.794) 2.206 1.792 ( -1.175 4.903 1.393) 5.231 1.814 ( 0.090 4.218 -1.025) 4.342 1.825 ( -0.941 3.057 -1.476) 3.523 1.940 ( 0.453 -0.425 0.638) 0.891 1.947 ( -0.157 -1.919 -0.051) 1.926 2.308 ( 0.299 -0.206 0.897) 0.967 2.323 ( -0.838 -0.004 -0.141) 0.850 2.431 ( -0.581 -0.391 0.326) 0.773 2.454 ( -2.353 -1.206 -1.152) 2.884 2.532 ( 0.447 2.583 0.484) 2.666 2.540 ( -0.154 2.447 -0.016) 2.452 2.626 ( 1.233 -4.651 0.243) 4.818 2.637 ( 0.422 -3.698 -0.684) 3.784 2.817 ( 1.036 0.441 0.274) 1.159 2.829 ( 0.740 -0.024 -0.799) 1.089 2.887 ( -0.919 -2.576 0.385) 2.762 2.901 ( -1.619 -3.099 -0.768) 3.580 3.019 ( 2.895 13.539 3.590) 14.303 3.071 ( 2.886 12.521 2.172) 13.032 3.142 ( -5.915 16.588 -3.873) 18.032 3.171 ( -2.831 15.531 -3.242) 16.116 3.676 ( 1.455 -7.946 1.101) 8.153 3.696 ( 0.115 -8.567 -0.310) 8.574 3.914 ( 1.220 -4.229 1.618) 4.690 3.970 ( -3.612 -6.740 -3.339) 8.344 4.415 ( 2.825 -13.097 5.409) 14.449 4.474 ( -3.088 -14.213 6.393) 15.888 4.534 ( 2.596 -8.318 -5.075) 10.084 4.596 ( -3.290 -10.114 -4.588) 11.583 ======================= Grid point 80 (31/42) ======================= q-point: ( 0.00 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( 0.000 4.079 -0.160) 4.082 0.562 ( 0.000 3.825 0.101) 3.827 0.577 ( 0.000 7.746 -3.024) 8.316 0.624 ( 0.000 4.553 -6.926) 8.288 0.750 ( 0.000 -3.490 1.610) 3.844 0.790 ( 0.000 -3.757 -2.020) 4.266 0.810 ( 0.000 1.804 1.231) 2.184 0.863 ( 0.000 1.696 -3.308) 3.717 0.885 ( 0.000 0.332 1.287) 1.329 0.929 ( 0.000 2.094 -2.858) 3.543 0.968 ( 0.000 2.218 0.962) 2.417 0.974 ( 0.000 4.148 0.037) 4.149 1.172 ( 0.000 2.909 0.376) 2.933 1.183 ( 0.000 2.163 -0.452) 2.209 1.213 ( 0.000 5.685 2.538) 6.226 1.228 ( 0.000 5.150 1.029) 5.252 1.290 ( 0.000 0.815 0.789) 1.134 1.295 ( 0.000 3.574 0.168) 3.578 1.381 ( 0.000 2.289 0.298) 2.308 1.403 ( 0.000 -3.424 -1.532) 3.752 1.467 ( 0.000 0.213 2.503) 2.512 1.480 ( 0.000 0.800 0.026) 0.801 1.539 ( 0.000 7.850 2.539) 8.250 1.543 ( 0.000 6.648 1.951) 6.928 1.574 ( 0.000 6.612 -0.484) 6.630 1.619 ( 0.000 4.444 -2.704) 5.202 1.648 ( 0.000 5.416 2.683) 6.044 1.704 ( 0.000 1.483 -2.011) 2.499 1.722 ( 0.000 -6.455 0.629) 6.485 1.741 ( 0.000 0.536 -1.310) 1.415 1.773 ( 0.000 -0.899 2.634) 2.783 1.824 ( 0.000 6.645 0.775) 6.690 1.830 ( 0.000 1.598 -2.745) 3.177 1.849 ( 0.000 6.662 -1.454) 6.818 1.976 ( 0.000 0.438 1.991) 2.039 1.980 ( 0.000 2.537 1.355) 2.877 2.327 ( 0.000 0.362 -0.684) 0.774 2.335 ( 0.000 -0.112 -1.411) 1.415 2.463 ( 0.000 -3.956 0.529) 3.991 2.464 ( 0.000 -3.957 0.230) 3.964 2.510 ( 0.000 1.591 -1.774) 2.383 2.512 ( 0.000 1.013 -2.098) 2.330 2.613 ( 0.000 0.793 1.286) 1.511 2.618 ( 0.000 -0.069 0.786) 0.789 2.798 ( 0.000 -1.792 0.348) 1.825 2.815 ( 0.000 -1.303 -1.094) 1.701 2.824 ( 0.000 -1.657 1.062) 1.968 2.841 ( 0.000 -2.706 -0.476) 2.747 3.191 ( 0.000 6.634 4.701) 8.131 3.264 ( 0.000 -2.506 6.213) 6.700 3.308 ( 0.000 9.845 -5.293) 11.178 3.388 ( 0.000 -11.904 -4.746) 12.815 3.463 ( 0.000 -11.420 -0.036) 11.420 3.465 ( 0.000 -13.918 -0.279) 13.921 3.736 ( 0.000 -9.786 2.140) 10.017 3.819 ( 0.000 -8.336 -5.955) 10.244 4.200 ( 0.000 -4.359 7.571) 8.736 4.356 ( 0.000 -5.707 -6.795) 8.874 4.503 ( 0.000 -0.863 2.709) 2.843 4.537 ( 0.000 -1.115 -0.266) 1.146 ======================= Grid point 81 (32/42) ======================= q-point: ( 0.20 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( -0.698 4.036 0.091) 4.096 0.554 ( -1.096 3.840 -1.039) 4.126 0.605 ( 1.731 4.613 -1.363) 5.112 0.646 ( 0.830 1.874 -4.757) 5.179 0.703 ( -4.129 -1.068 0.420) 4.286 0.729 ( -2.347 0.430 -2.393) 3.379 0.796 ( -1.430 2.085 1.462) 2.921 0.857 ( -0.840 1.408 -3.698) 4.045 0.901 ( -0.727 2.205 -0.329) 2.345 0.914 ( -0.848 2.813 -1.767) 3.428 0.981 ( 1.435 2.162 1.491) 2.993 0.993 ( 1.190 3.054 0.708) 3.353 1.173 ( 0.150 3.417 0.478) 3.453 1.184 ( -0.473 2.362 -0.512) 2.462 1.200 ( -0.905 4.578 2.003) 5.078 1.211 ( -1.702 5.058 0.436) 5.354 1.259 ( -3.244 -0.494 1.886) 3.785 1.279 ( -1.108 1.853 0.253) 2.174 1.320 ( -3.559 1.153 -0.656) 3.798 1.333 ( -2.753 3.121 -1.445) 4.405 1.455 ( -0.209 2.048 3.558) 4.111 1.496 ( 1.107 1.871 -1.104) 2.438 1.547 ( 0.398 5.208 1.558) 5.450 1.578 ( -1.371 1.289 0.293) 1.905 1.617 ( 1.992 3.347 1.146) 4.060 1.649 ( 3.018 4.170 -2.022) 5.530 1.696 ( 2.900 0.819 1.235) 3.257 1.708 ( 1.164 -0.504 0.905) 1.559 1.722 ( 1.171 -0.141 0.148) 1.189 1.733 ( 0.360 0.563 0.408) 0.783 1.795 ( 1.568 2.260 -0.758) 2.853 1.820 ( -0.284 0.264 -3.052) 3.076 1.867 ( 3.309 6.511 0.259) 7.309 1.876 ( 2.370 5.453 -0.668) 5.983 1.972 ( -0.801 3.331 2.413) 4.190 1.992 ( 0.868 1.879 0.899) 2.256 2.314 ( -0.787 0.274 0.165) 0.850 2.335 ( -0.077 0.490 -1.569) 1.646 2.458 ( -1.408 -1.138 -0.349) 1.843 2.462 ( -0.139 -3.556 -0.198) 3.565 2.490 ( -0.060 -0.642 1.106) 1.280 2.521 ( -0.157 -0.605 -1.655) 1.769 2.592 ( -1.530 0.325 1.325) 2.050 2.616 ( -0.283 0.461 -0.723) 0.903 2.799 ( 0.122 -1.755 0.189) 1.769 2.812 ( 0.129 -0.965 -0.905) 1.329 2.832 ( 0.077 -2.708 0.725) 2.805 2.844 ( -0.004 -2.860 -0.239) 2.870 3.198 ( 0.429 3.997 4.467) 6.009 3.245 ( -0.552 4.620 5.155) 6.944 3.327 ( 0.576 -0.507 -5.160) 5.217 3.378 ( -1.102 -8.688 -5.113) 10.141 3.470 ( 1.023 -7.573 0.137) 7.643 3.475 ( 0.980 -11.051 -0.325) 11.099 3.738 ( 0.165 -9.983 1.615) 10.114 3.800 ( -1.715 -10.292 -4.634) 11.417 4.208 ( 0.729 -3.584 6.889) 7.799 4.304 ( -3.663 -6.838 -0.311) 7.763 4.490 ( -1.183 1.179 -0.150) 1.677 4.537 ( -0.658 -1.967 -2.701) 3.405 ======================= Grid point 82 (33/42) ======================= q-point: ( 0.40 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( 0.206 2.512 0.290) 2.537 0.545 ( 0.977 1.390 -0.430) 1.752 0.583 ( -2.734 0.545 1.318) 3.084 0.606 ( -3.195 -0.503 -0.890) 3.354 0.690 ( 2.776 4.211 0.007) 5.043 0.748 ( -0.968 1.518 -2.049) 2.728 0.761 ( 1.473 3.965 -2.206) 4.771 0.820 ( -2.664 1.289 -4.610) 5.478 0.882 ( -0.109 2.962 -0.511) 3.008 0.895 ( -1.149 2.663 -1.510) 3.270 1.004 ( 0.478 3.891 1.233) 4.109 1.007 ( 0.218 3.749 0.678) 3.816 1.152 ( -1.029 4.733 1.102) 4.967 1.164 ( -1.968 4.671 0.741) 5.122 1.173 ( -0.132 3.349 0.890) 3.468 1.184 ( -1.244 2.441 0.597) 2.804 1.230 ( 0.683 0.980 0.685) 1.376 1.251 ( -1.305 1.171 -0.846) 1.947 1.297 ( 0.363 1.502 -0.599) 1.658 1.308 ( -0.572 2.165 -1.315) 2.597 1.466 ( 1.498 0.809 3.233) 3.654 1.516 ( -2.640 -0.241 0.630) 2.725 1.520 ( 0.622 1.713 -0.855) 2.013 1.543 ( -0.898 1.923 -0.645) 2.218 1.650 ( 0.800 -0.084 0.945) 1.241 1.663 ( -0.525 -0.533 -0.443) 0.869 1.722 ( 1.241 1.554 2.006) 2.825 1.736 ( 0.057 1.596 1.409) 2.129 1.744 ( 1.446 0.325 -0.789) 1.680 1.768 ( -0.054 3.135 -0.343) 3.154 1.834 ( 3.121 2.762 -0.486) 4.195 1.850 ( 1.883 1.931 -1.628) 3.150 1.914 ( 1.119 4.649 0.548) 4.813 1.935 ( 0.713 2.488 0.680) 2.676 1.946 ( 0.613 7.021 0.687) 7.081 1.990 ( -1.382 4.717 -1.360) 5.100 2.312 ( 0.791 0.872 1.148) 1.645 2.331 ( -0.505 1.048 -0.193) 1.179 2.424 ( -1.190 0.878 -0.018) 1.479 2.436 ( -1.948 0.307 -0.708) 2.096 2.503 ( 1.680 -4.067 1.987) 4.828 2.531 ( -0.102 -4.680 0.504) 4.708 2.574 ( 0.671 0.424 -0.276) 0.840 2.604 ( -1.191 -0.269 -1.880) 2.242 2.803 ( 0.287 -2.515 0.312) 2.551 2.812 ( -0.437 -4.193 -0.292) 4.225 2.827 ( 0.100 0.060 0.212) 0.242 2.837 ( -0.589 -1.619 -0.347) 1.757 3.209 ( 0.958 2.653 4.347) 5.182 3.234 ( -1.123 0.342 4.626) 4.773 3.332 ( 0.487 -0.631 -6.529) 6.577 3.351 ( -1.304 -3.917 -5.830) 7.143 3.497 ( 1.119 -4.223 0.140) 4.371 3.499 ( 0.941 -7.404 -0.033) 7.463 3.744 ( 0.453 -11.890 0.537) 11.911 3.763 ( -1.586 -13.616 -1.446) 13.784 4.226 ( 0.961 -2.449 6.060) 6.606 4.249 ( -1.648 -4.518 4.956) 6.906 4.474 ( 0.192 -0.454 -2.886) 2.928 4.503 ( -2.237 -1.238 -4.416) 5.102 ======================= Grid point 85 (34/42) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( 0.000 -3.040 0.014) 3.040 0.613 ( 0.000 -0.969 -1.156) 1.508 0.641 ( 0.000 1.852 0.195) 1.862 0.645 ( 0.000 1.434 -0.105) 1.438 0.763 ( 0.000 2.469 -2.052) 3.210 0.779 ( 0.000 2.637 -3.072) 4.049 0.829 ( 0.000 -0.053 1.009) 1.010 0.872 ( 0.000 -0.966 1.221) 1.557 0.880 ( 0.000 -0.757 -3.656) 3.733 0.928 ( 0.000 -1.344 -3.572) 3.816 1.007 ( 0.000 1.976 3.084) 3.663 1.040 ( 0.000 1.976 -0.268) 1.994 1.176 ( 0.000 -4.499 -0.279) 4.507 1.196 ( 0.000 -0.403 -0.916) 1.001 1.220 ( 0.000 -5.112 0.331) 5.122 1.244 ( 0.000 -1.096 -0.814) 1.365 1.284 ( 0.000 -2.894 1.134) 3.108 1.309 ( 0.000 0.054 -0.963) 0.964 1.369 ( 0.000 2.128 2.306) 3.138 1.393 ( 0.000 3.933 0.144) 3.936 1.513 ( 0.000 1.572 0.651) 1.701 1.524 ( 0.000 0.628 -0.227) 0.668 1.584 ( 0.000 -3.393 3.441) 4.832 1.616 ( 0.000 1.560 1.960) 2.505 1.631 ( 0.000 2.108 2.186) 3.036 1.665 ( 0.000 -0.949 -2.878) 3.030 1.719 ( 0.000 5.126 -0.287) 5.134 1.725 ( 0.000 4.883 -0.437) 4.903 1.747 ( 0.000 0.538 2.814) 2.864 1.815 ( 0.000 0.023 -1.870) 1.870 1.831 ( 0.000 3.499 -1.261) 3.719 1.832 ( 0.000 8.183 -0.110) 8.184 1.972 ( 0.000 4.868 1.704) 5.157 1.981 ( 0.000 7.079 0.935) 7.141 2.015 ( 0.000 5.253 0.065) 5.253 2.025 ( 0.000 1.919 -1.026) 2.176 2.333 ( 0.000 0.329 -1.348) 1.387 2.338 ( 0.000 0.257 -1.756) 1.775 2.408 ( 0.000 -1.335 0.767) 1.540 2.412 ( 0.000 -0.783 0.476) 0.917 2.541 ( 0.000 1.183 -0.663) 1.356 2.554 ( 0.000 1.998 -1.760) 2.663 2.614 ( 0.000 -0.101 1.221) 1.225 2.623 ( 0.000 0.216 0.448) 0.497 2.730 ( 0.000 -3.927 0.133) 3.929 2.735 ( 0.000 -4.533 -0.328) 4.545 2.829 ( 0.000 0.827 0.528) 0.981 2.841 ( 0.000 0.139 -0.516) 0.535 2.997 ( 0.000 -17.115 1.038) 17.146 3.017 ( 0.000 -20.564 -0.731) 20.577 3.111 ( 0.000 -15.619 1.181) 15.663 3.126 ( 0.000 -16.794 -0.242) 16.796 3.426 ( 0.000 5.652 3.466) 6.630 3.513 ( 0.000 5.960 -4.198) 7.290 3.631 ( 0.000 -2.061 2.908) 3.564 3.711 ( 0.000 -3.665 -4.258) 5.618 4.198 ( 0.000 3.482 5.136) 6.205 4.303 ( 0.000 0.051 -4.210) 4.210 4.495 ( 0.000 -0.719 2.445) 2.549 4.543 ( 0.000 0.113 -1.852) 1.855 ======================= Grid point 86 (35/42) ======================= q-point: ( 0.20 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( -1.309 -2.006 -0.180) 2.402 0.590 ( -1.581 -0.714 -0.570) 1.826 0.620 ( -1.806 0.780 0.596) 2.055 0.630 ( -1.305 1.215 -0.239) 1.799 0.738 ( -1.963 0.443 -1.240) 2.364 0.773 ( -0.730 2.002 -4.162) 4.676 0.821 ( -0.557 0.823 -0.030) 0.994 0.857 ( -1.631 -1.762 -2.948) 3.802 0.906 ( 1.638 -0.396 0.201) 1.698 0.943 ( 0.718 0.875 -2.350) 2.608 1.012 ( 1.157 1.107 2.410) 2.893 1.048 ( 0.790 2.383 -0.756) 2.622 1.161 ( 0.260 -2.793 2.031) 3.463 1.212 ( 0.502 -0.890 -2.314) 2.530 1.235 ( 1.497 -0.492 0.828) 1.780 1.258 ( 1.263 -0.342 -1.244) 1.806 1.291 ( -0.230 1.308 0.977) 1.649 1.305 ( -0.471 1.368 -0.341) 1.487 1.368 ( -0.972 2.297 0.941) 2.666 1.371 ( -1.427 3.479 0.785) 3.842 1.502 ( -1.035 1.678 1.304) 2.364 1.521 ( -0.182 0.534 -0.525) 0.770 1.587 ( -0.701 -2.086 2.555) 3.372 1.607 ( -2.188 1.257 1.700) 3.042 1.615 ( -0.127 -0.519 1.383) 1.483 1.643 ( -0.533 -1.540 -1.953) 2.544 1.687 ( -1.925 3.721 1.171) 4.350 1.719 ( -0.225 1.858 -1.525) 2.414 1.738 ( 0.069 0.023 2.160) 2.161 1.808 ( 0.986 1.090 -2.942) 3.289 1.842 ( 0.285 3.055 1.988) 3.657 1.889 ( 2.338 6.128 -1.647) 6.762 1.978 ( 0.785 4.395 1.175) 4.617 2.007 ( 1.585 5.968 -0.237) 6.179 2.019 ( 1.129 2.362 0.612) 2.688 2.039 ( 1.095 3.214 -0.230) 3.404 2.329 ( 0.342 1.324 0.333) 1.407 2.360 ( 1.310 1.795 -2.115) 3.068 2.401 ( -0.164 -1.665 0.928) 1.913 2.416 ( 0.267 -1.701 -0.505) 1.795 2.523 ( -1.584 2.070 0.114) 2.609 2.538 ( -1.470 1.229 -1.140) 2.230 2.590 ( -2.160 -0.499 1.524) 2.690 2.614 ( -0.946 -0.986 -0.704) 1.537 2.741 ( 0.614 -3.147 0.065) 3.207 2.743 ( 0.518 -3.611 -0.127) 3.650 2.825 ( -0.017 0.467 0.404) 0.618 2.835 ( -0.230 0.294 -0.451) 0.585 3.004 ( 0.546 -17.524 0.666) 17.545 3.015 ( 0.007 -19.303 -0.056) 19.303 3.099 ( -0.961 -15.908 0.978) 15.967 3.120 ( -0.799 -17.570 -0.776) 17.605 3.466 ( 0.612 3.496 0.785) 3.635 3.478 ( 1.151 4.914 0.209) 5.051 3.654 ( 0.411 -1.389 -0.353) 1.491 3.684 ( -2.642 -2.679 -2.709) 4.636 4.225 ( 2.590 4.074 3.362) 5.883 4.263 ( -2.029 1.647 0.163) 2.619 4.512 ( 0.265 -0.205 -0.690) 0.767 4.522 ( -1.772 -0.123 -1.269) 2.183 ======================= Grid point 87 (36/42) ======================= q-point: ( 0.40 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( -0.403 0.505 0.240) 0.690 0.569 ( -0.641 0.054 -0.373) 0.743 0.591 ( -0.825 0.055 0.874) 1.203 0.598 ( -1.480 0.548 0.404) 1.629 0.707 ( -0.415 -3.078 -3.170) 4.438 0.734 ( -2.650 -2.370 -5.132) 6.243 0.818 ( 0.184 1.457 -1.344) 1.991 0.827 ( -0.885 0.373 -2.093) 2.303 0.929 ( 0.803 1.933 0.421) 2.135 0.942 ( -0.505 2.842 -0.341) 2.907 1.051 ( 1.898 1.195 0.473) 2.292 1.066 ( 0.495 2.305 -0.577) 2.427 1.195 ( 2.446 -0.096 1.444) 2.842 1.219 ( 0.133 0.300 -0.475) 0.577 1.260 ( 0.268 2.212 1.453) 2.660 1.266 ( -0.384 4.266 1.399) 4.506 1.282 ( -0.192 2.708 0.844) 2.843 1.297 ( -0.872 5.166 0.007) 5.239 1.327 ( -0.437 2.755 -0.270) 2.802 1.349 ( -1.599 2.389 -1.041) 3.057 1.492 ( 0.606 2.139 1.755) 2.832 1.517 ( -0.627 0.310 -0.243) 0.741 1.549 ( -1.408 1.153 0.486) 1.884 1.564 ( -1.933 0.005 -0.362) 1.967 1.604 ( -0.057 -2.164 -0.042) 2.166 1.623 ( -1.782 -1.605 -1.378) 2.765 1.704 ( 2.263 -3.380 0.635) 4.117 1.724 ( 0.080 -2.418 -1.078) 2.649 1.764 ( 2.527 1.104 4.282) 5.093 1.821 ( -2.383 1.638 4.383) 5.251 1.848 ( 2.944 0.979 -3.128) 4.406 1.900 ( -1.323 2.643 -2.208) 3.690 1.998 ( 1.089 3.502 0.549) 3.708 2.015 ( -0.354 3.855 -0.890) 3.972 2.057 ( 1.336 3.474 -0.099) 3.724 2.061 ( 0.792 3.008 -0.193) 3.117 2.350 ( 1.381 3.031 1.543) 3.671 2.370 ( -0.455 2.856 -0.067) 2.893 2.415 ( 1.926 -2.788 0.968) 3.524 2.435 ( 1.449 -2.108 -0.762) 2.669 2.481 ( -2.246 2.069 0.337) 3.072 2.493 ( -2.947 1.993 -0.473) 3.589 2.560 ( 0.031 -1.813 0.520) 1.886 2.585 ( -1.785 -2.042 -1.345) 3.027 2.742 ( -0.204 -2.276 0.130) 2.289 2.744 ( -0.338 -2.169 -0.014) 2.195 2.836 ( 0.700 0.111 0.005) 0.709 2.839 ( 0.339 0.433 -0.268) 0.612 3.015 ( 0.736 -16.765 0.490) 16.788 3.022 ( 0.324 -16.684 -0.048) 16.688 3.082 ( -0.541 -18.126 0.180) 18.135 3.092 ( -1.578 -19.084 -0.725) 19.163 3.474 ( 2.703 2.657 2.373) 4.472 3.540 ( -0.069 2.466 -3.606) 4.369 3.602 ( -1.365 -2.419 1.570) 3.191 3.644 ( -2.334 -0.917 -2.083) 3.260 4.264 ( 1.789 4.251 3.409) 5.735 4.279 ( 1.560 5.092 2.456) 5.865 4.478 ( -1.101 0.224 -1.502) 1.875 4.497 ( -1.918 -0.273 -2.743) 3.358 ======================= Grid point 90 (37/42) ======================= q-point: ( 0.00 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 0.000 -2.684 0.882) 2.825 0.552 ( 0.000 -3.221 -0.826) 3.325 0.685 ( 0.000 1.815 -0.134) 1.820 0.688 ( 0.000 1.927 -0.231) 1.941 0.736 ( 0.000 -3.101 1.878) 3.625 0.793 ( 0.000 -2.298 -2.914) 3.712 0.814 ( 0.000 -4.559 -0.788) 4.626 0.817 ( 0.000 -2.358 -0.355) 2.384 0.869 ( 0.000 0.250 0.628) 0.676 0.911 ( 0.000 -1.227 -2.513) 2.797 1.041 ( 0.000 -1.119 -0.639) 1.289 1.045 ( 0.000 1.090 0.801) 1.352 1.070 ( 0.000 -3.284 0.015) 3.284 1.103 ( 0.000 -4.890 -0.132) 4.892 1.194 ( 0.000 0.353 -1.052) 1.110 1.206 ( 0.000 -2.520 -0.909) 2.679 1.278 ( 0.000 1.248 0.768) 1.466 1.309 ( 0.000 -0.033 -2.429) 2.429 1.423 ( 0.000 2.093 1.560) 2.610 1.448 ( 0.000 1.540 -0.800) 1.735 1.484 ( 0.000 -1.148 1.970) 2.280 1.505 ( 0.000 -1.436 -0.386) 1.487 1.601 ( 0.000 2.009 2.573) 3.264 1.621 ( 0.000 -0.572 3.382) 3.430 1.655 ( 0.000 1.007 1.470) 1.782 1.675 ( 0.000 1.418 -3.609) 3.877 1.738 ( 0.000 -0.090 1.099) 1.103 1.759 ( 0.000 -0.963 -0.416) 1.049 1.807 ( 0.000 2.430 0.016) 2.430 1.818 ( 0.000 1.014 -0.578) 1.167 1.932 ( 0.000 5.720 0.530) 5.745 1.959 ( 0.000 5.256 -1.958) 5.609 2.015 ( 0.000 1.348 1.842) 2.283 2.048 ( 0.000 0.359 -1.066) 1.125 2.089 ( 0.000 3.016 2.011) 3.625 2.114 ( 0.000 2.573 -0.374) 2.600 2.340 ( 0.000 0.517 -0.903) 1.041 2.341 ( 0.000 0.750 -1.154) 1.376 2.422 ( 0.000 2.261 1.009) 2.476 2.443 ( 0.000 2.524 -1.196) 2.792 2.535 ( 0.000 -1.338 0.161) 1.348 2.551 ( 0.000 -1.855 -1.438) 2.347 2.596 ( 0.000 -9.847 0.605) 9.865 2.602 ( 0.000 -2.214 0.786) 2.349 2.615 ( 0.000 -9.692 -0.175) 9.694 2.618 ( 0.000 -2.150 0.225) 2.161 2.740 ( 0.000 -7.413 0.794) 7.455 2.768 ( 0.000 -7.965 -1.423) 8.092 2.783 ( 0.000 -2.395 1.933) 3.077 2.815 ( 0.000 -0.114 -1.073) 1.079 2.890 ( 0.000 -3.788 1.631) 4.124 2.923 ( 0.000 -3.192 -1.222) 3.418 3.514 ( 0.000 3.319 2.118) 3.937 3.572 ( 0.000 0.679 -3.068) 3.142 3.617 ( 0.000 0.178 2.162) 2.169 3.659 ( 0.000 -1.917 -1.380) 2.362 4.298 ( 0.000 5.979 1.376) 6.135 4.334 ( 0.000 2.630 -1.744) 3.156 4.466 ( 0.000 -2.096 2.479) 3.247 4.517 ( 0.000 -2.901 -2.007) 3.528 ======================= Grid point 91 (38/42) ======================= q-point: ( 0.20 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( 0.214 -2.250 0.515) 2.318 0.547 ( -0.160 -2.428 -0.578) 2.501 0.652 ( -2.960 0.969 -0.068) 3.115 0.659 ( -2.370 0.900 -0.665) 2.621 0.701 ( -2.696 -1.439 0.661) 3.127 0.759 ( -2.978 -2.184 -4.314) 5.679 0.805 ( -0.279 -3.360 -1.023) 3.524 0.824 ( -0.042 -2.034 -1.793) 2.712 0.906 ( 3.006 0.299 0.517) 3.065 0.947 ( 3.398 -0.984 -2.340) 4.241 1.032 ( 0.565 1.182 2.658) 2.963 1.070 ( 1.764 -0.015 -1.438) 2.276 1.124 ( 3.417 -1.168 0.915) 3.726 1.149 ( 3.439 -4.013 0.066) 5.285 1.197 ( 0.651 -2.699 -0.428) 2.809 1.211 ( 0.415 -2.913 -1.125) 3.150 1.310 ( 2.900 1.597 0.940) 3.442 1.337 ( 2.538 1.038 -1.781) 3.270 1.418 ( -0.319 2.483 1.256) 2.801 1.438 ( -0.898 2.278 -0.576) 2.515 1.483 ( 0.068 -1.103 1.827) 2.136 1.506 ( 0.084 -1.333 -0.521) 1.433 1.595 ( -0.917 1.871 2.225) 3.048 1.612 ( -1.194 -0.447 2.131) 2.483 1.622 ( -2.443 0.683 1.282) 2.842 1.647 ( -2.571 1.217 -2.153) 3.567 1.716 ( -3.165 0.014 0.938) 3.301 1.726 ( -1.633 -0.859 0.915) 2.060 1.785 ( -1.575 3.232 0.051) 3.595 1.829 ( 1.315 0.837 -2.944) 3.331 1.911 ( -1.607 3.819 3.442) 5.387 1.972 ( -0.508 2.180 -2.242) 3.168 2.024 ( 1.024 1.897 1.904) 2.876 2.056 ( 0.497 1.777 -0.473) 1.905 2.084 ( 0.638 2.250 0.572) 2.407 2.110 ( -0.649 2.204 -1.291) 2.635 2.346 ( 1.135 0.489 0.193) 1.251 2.362 ( 1.199 -0.383 -0.750) 1.465 2.421 ( 0.159 2.714 0.861) 2.852 2.442 ( -0.017 2.668 -1.226) 2.936 2.516 ( -2.007 -3.238 0.521) 3.845 2.525 ( -2.171 -2.597 -0.458) 3.416 2.567 ( -2.138 -2.981 -0.051) 3.668 2.570 ( -1.369 -2.554 -0.284) 2.911 2.639 ( 1.569 -9.187 0.538) 9.335 2.651 ( 1.569 -8.003 -0.416) 8.166 2.735 ( -0.481 -8.192 0.907) 8.256 2.758 ( -0.315 -9.244 -0.722) 9.278 2.793 ( 0.224 -0.652 0.505) 0.854 2.807 ( -0.557 0.010 -0.498) 0.747 2.887 ( -0.304 -2.954 1.204) 3.205 2.910 ( -1.089 -2.791 -0.924) 3.135 3.525 ( 0.438 2.570 0.778) 2.720 3.547 ( -0.420 2.463 -0.436) 2.536 3.624 ( -0.884 -1.532 0.444) 1.824 3.650 ( -0.694 -1.603 -0.991) 2.009 4.318 ( 1.376 4.707 0.755) 4.961 4.331 ( 1.053 4.782 0.070) 4.897 4.481 ( 0.689 -2.528 0.585) 2.685 4.504 ( -1.247 -2.185 -1.296) 2.830 ======================= Grid point 92 (39/42) ======================= q-point: ( 0.40 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( 1.309 -1.276 -0.150) 1.835 0.559 ( 1.385 -1.209 -0.782) 1.998 0.592 ( -2.543 -0.139 -0.198) 2.554 0.606 ( -2.605 -0.274 -0.918) 2.776 0.662 ( -0.455 0.348 -2.446) 2.512 0.692 ( -3.075 -0.336 -5.247) 6.091 0.805 ( 0.322 -2.827 -2.315) 3.668 0.816 ( -0.624 -2.278 -2.918) 3.754 0.969 ( 2.842 2.238 1.755) 4.021 1.001 ( 0.333 3.026 -0.105) 3.047 1.060 ( 2.734 -0.090 1.219) 2.995 1.100 ( -0.090 1.361 -1.930) 2.363 1.169 ( 1.551 -1.782 1.275) 2.685 1.192 ( -0.000 -2.237 -0.637) 2.326 1.220 ( 1.736 -4.726 1.246) 5.187 1.233 ( 0.941 -5.228 0.424) 5.329 1.371 ( 2.571 4.323 1.173) 5.165 1.388 ( 1.734 4.149 -0.391) 4.514 1.416 ( -0.518 3.677 0.190) 3.718 1.417 ( -0.772 4.159 0.180) 4.234 1.503 ( 2.258 -2.155 1.349) 3.401 1.515 ( 1.093 -1.200 0.436) 1.680 1.550 ( -2.499 0.740 1.905) 3.228 1.565 ( -3.324 -0.273 1.631) 3.713 1.586 ( -0.823 0.378 -1.382) 1.653 1.609 ( -1.647 -0.041 -1.894) 2.510 1.654 ( -1.389 -1.281 0.858) 2.076 1.676 ( -2.438 -1.887 -0.930) 3.220 1.800 ( 2.377 2.713 3.092) 4.751 1.854 ( -1.573 2.189 2.318) 3.556 1.873 ( 1.071 0.791 -0.655) 1.484 1.931 ( -3.122 0.228 -1.972) 3.700 2.046 ( 1.110 2.043 0.671) 2.420 2.067 ( -0.399 1.935 -1.029) 2.228 2.092 ( 0.671 1.367 0.713) 1.681 2.106 ( -0.070 0.738 -0.364) 0.826 2.374 ( 1.181 -0.731 0.421) 1.452 2.381 ( 0.593 -0.601 -0.186) 0.864 2.433 ( 0.993 3.583 0.865) 3.817 2.449 ( 0.394 3.426 -0.176) 3.453 2.475 ( -1.289 -3.725 -0.385) 3.961 2.482 ( -1.599 -3.578 -0.665) 3.975 2.526 ( -1.463 -1.457 0.620) 2.156 2.535 ( -1.799 -2.146 -0.215) 2.809 2.676 ( 2.047 -10.618 -0.393) 10.820 2.685 ( 1.994 -9.293 -1.132) 9.572 2.716 ( -1.609 -9.312 0.303) 9.455 2.732 ( -2.241 -8.018 -1.136) 8.403 2.803 ( 0.778 -1.605 0.690) 1.913 2.807 ( 0.350 -1.440 0.346) 1.522 2.880 ( -0.222 -0.925 0.498) 1.073 2.887 ( -0.972 -0.985 -0.090) 1.386 3.531 ( 1.150 2.912 1.485) 3.465 3.568 ( -0.485 0.788 -1.434) 1.707 3.587 ( -0.132 -0.198 1.296) 1.318 3.625 ( -1.932 -1.382 -1.624) 2.877 4.353 ( 2.393 4.375 1.820) 5.308 4.374 ( 1.438 4.157 0.349) 4.412 4.470 ( -1.118 -1.219 -0.753) 1.817 4.479 ( -1.187 -1.566 -1.217) 2.312 ======================= Grid point 95 (40/42) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 0.000 -0.626 0.121) 0.638 0.513 ( 0.000 0.626 0.121) 0.638 0.706 ( 0.000 -0.295 -0.148) 0.330 0.706 ( 0.000 0.295 -0.148) 0.330 0.725 ( 0.000 -2.669 1.046) 2.866 0.725 ( 0.000 2.669 1.046) 2.866 0.768 ( 0.000 -1.009 -0.770) 1.269 0.768 ( 0.000 1.009 -0.770) 1.269 0.878 ( 0.000 -1.287 0.436) 1.359 0.878 ( 0.000 1.287 0.436) 1.359 1.031 ( 0.000 -0.292 -2.425) 2.442 1.031 ( 0.000 0.292 -2.425) 2.442 1.062 ( 0.000 -0.215 -1.137) 1.157 1.062 ( 0.000 0.215 -1.137) 1.157 1.194 ( 0.000 -0.512 0.577) 0.771 1.194 ( 0.000 0.513 0.577) 0.771 1.299 ( 0.000 -0.882 -0.438) 0.985 1.299 ( 0.000 0.882 -0.438) 0.985 1.447 ( 0.000 -0.991 0.120) 0.999 1.447 ( 0.000 0.991 0.120) 0.999 1.491 ( 0.000 -0.649 -0.867) 1.083 1.491 ( 0.000 0.649 -0.867) 1.083 1.615 ( 0.000 -0.008 3.738) 3.738 1.615 ( 0.000 0.008 3.738) 3.738 1.684 ( 0.000 -1.154 -1.488) 1.882 1.684 ( 0.000 1.154 -1.488) 1.882 1.738 ( 0.000 -0.435 0.202) 0.480 1.738 ( 0.000 0.435 0.202) 0.480 1.829 ( 0.000 -0.102 0.720) 0.727 1.829 ( 0.000 0.102 0.720) 0.727 2.010 ( 0.000 -1.089 -0.226) 1.112 2.010 ( 0.000 1.089 -0.226) 1.112 2.039 ( 0.000 -1.134 0.493) 1.236 2.039 ( 0.000 1.134 0.493) 1.236 2.117 ( 0.000 -1.142 -0.259) 1.171 2.117 ( 0.000 1.142 -0.259) 1.171 2.380 ( 0.000 -0.137 -0.696) 0.710 2.380 ( 0.000 0.138 -0.696) 0.710 2.392 ( 0.000 -0.117 -0.397) 0.414 2.392 ( 0.000 0.117 -0.397) 0.414 2.515 ( 0.000 -0.612 0.647) 0.890 2.515 ( 0.000 0.612 0.647) 0.890 2.547 ( 0.000 -1.766 -0.186) 1.776 2.547 ( 0.000 1.766 -0.187) 1.776 2.600 ( 0.000 -0.450 0.087) 0.458 2.600 ( 0.000 0.450 0.087) 0.458 2.625 ( 0.000 -2.513 -0.260) 2.526 2.625 ( 0.000 2.513 -0.260) 2.526 2.833 ( 0.000 -3.518 1.812) 3.957 2.833 ( 0.000 3.518 1.812) 3.958 2.873 ( 0.000 -3.180 -1.401) 3.475 2.873 ( 0.000 3.180 -1.401) 3.475 3.560 ( 0.000 -1.567 -0.847) 1.781 3.560 ( 0.000 1.567 -0.847) 1.781 3.630 ( 0.000 -1.129 1.007) 1.512 3.630 ( 0.000 1.129 1.007) 1.512 4.378 ( 0.000 -0.233 -0.719) 0.756 4.378 ( 0.000 0.233 -0.719) 0.756 4.448 ( 0.000 -2.576 0.515) 2.627 4.448 ( 0.000 2.576 0.515) 2.627 ======================= Grid point 97 (41/42) ======================= q-point: ( 0.20 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( 0.406 -0.478 -0.160) 0.647 0.515 ( 0.406 0.478 -0.160) 0.647 0.663 ( -3.126 -0.673 -0.775) 3.290 0.663 ( -3.126 0.673 -0.775) 3.290 0.722 ( -0.542 -3.426 0.122) 3.471 0.722 ( -0.542 3.426 0.122) 3.471 0.763 ( -0.714 -2.881 -3.049) 4.255 0.763 ( -0.714 2.881 -3.049) 4.255 0.918 ( 3.773 -1.217 0.337) 3.979 0.918 ( 3.773 1.217 0.337) 3.979 1.061 ( 3.117 -1.823 0.275) 3.621 1.061 ( 3.117 1.823 0.275) 3.621 1.098 ( 2.395 -1.935 -0.653) 3.147 1.098 ( 2.395 1.935 -0.653) 3.147 1.184 ( -0.948 -1.003 0.001) 1.380 1.184 ( -0.948 1.003 0.001) 1.380 1.336 ( 3.500 -0.941 -0.224) 3.631 1.336 ( 3.500 0.941 -0.224) 3.631 1.447 ( 0.051 -0.934 0.127) 0.944 1.447 ( 0.051 0.934 0.127) 0.944 1.490 ( -0.018 -0.764 -0.721) 1.051 1.490 ( -0.018 0.764 -0.721) 1.051 1.607 ( -1.127 -0.266 3.059) 3.271 1.607 ( -1.127 0.266 3.059) 3.271 1.650 ( -2.586 -1.283 -0.080) 2.888 1.650 ( -2.586 1.283 -0.080) 2.888 1.714 ( -2.647 -0.256 0.654) 2.738 1.714 ( -2.647 0.256 0.654) 2.738 1.826 ( 0.201 -1.148 -1.061) 1.575 1.826 ( 0.201 1.148 -1.061) 1.576 1.969 ( -2.752 -1.892 0.149) 3.343 1.969 ( -2.752 1.892 0.149) 3.343 2.068 ( 1.407 -1.678 0.712) 2.302 2.068 ( 1.407 1.678 0.712) 2.302 2.114 ( -0.403 -1.428 -0.030) 1.484 2.114 ( -0.403 1.428 -0.030) 1.484 2.379 ( 0.022 -1.093 -0.534) 1.216 2.379 ( 0.022 1.093 -0.534) 1.216 2.398 ( 0.545 -0.619 -0.119) 0.833 2.398 ( 0.545 0.619 -0.119) 0.833 2.505 ( -1.502 -2.326 0.772) 2.874 2.505 ( -1.502 2.326 0.772) 2.874 2.535 ( -0.056 -0.937 -1.184) 1.511 2.535 ( -0.056 0.937 -1.184) 1.511 2.591 ( -1.860 -3.031 0.454) 3.585 2.591 ( -1.860 3.031 0.454) 3.585 2.617 ( 0.069 -3.163 -0.112) 3.166 2.617 ( 0.069 3.163 -0.112) 3.166 2.841 ( 0.310 -2.854 0.962) 3.027 2.841 ( 0.310 2.854 0.962) 3.027 2.866 ( -0.347 -2.951 -0.836) 3.087 2.866 ( -0.347 2.951 -0.836) 3.087 3.564 ( 0.370 -1.155 -0.566) 1.338 3.564 ( 0.370 1.155 -0.566) 1.338 3.617 ( -1.171 -1.344 0.713) 1.920 3.617 ( -1.171 1.344 0.713) 1.920 4.392 ( 1.277 -1.635 -0.562) 2.150 4.392 ( 1.277 1.635 -0.562) 2.150 4.449 ( 0.003 -2.052 0.397) 2.090 4.449 ( 0.003 2.052 0.397) 2.091 ======================= Grid point 99 (42/42) ======================= q-point: ( 0.40 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( 2.035 -0.421 -0.809) 2.230 0.538 ( 2.035 0.421 -0.809) 2.230 0.595 ( -3.407 -0.522 -1.293) 3.681 0.595 ( -3.407 0.522 -1.293) 3.681 0.720 ( 0.543 -4.944 -2.512) 5.572 0.720 ( 0.543 4.944 -2.512) 5.572 0.741 ( -1.297 -4.544 -4.217) 6.333 0.741 ( -1.297 4.544 -4.217) 6.333 1.013 ( 5.058 -2.023 1.025) 5.543 1.013 ( 5.058 2.023 1.025) 5.543 1.093 ( -2.093 -3.820 1.999) 4.792 1.093 ( -2.093 3.820 1.999) 4.792 1.143 ( 2.611 -1.947 -0.234) 3.266 1.143 ( 2.611 1.947 -0.234) 3.266 1.171 ( -0.266 -0.778 -0.646) 1.046 1.171 ( -0.266 0.778 -0.646) 1.046 1.426 ( 4.646 -1.211 0.424) 4.820 1.426 ( 4.646 1.211 0.424) 4.820 1.453 ( 0.577 -0.784 -0.069) 0.976 1.453 ( 0.577 0.784 -0.069) 0.976 1.489 ( 0.210 -0.856 -0.030) 0.882 1.489 ( 0.210 0.856 -0.030) 0.882 1.553 ( -4.197 -0.536 2.080) 4.715 1.553 ( -4.197 0.536 2.080) 4.715 1.614 ( -0.411 -0.866 0.185) 0.976 1.614 ( -0.411 0.866 0.185) 0.976 1.645 ( -3.288 -0.972 -0.043) 3.429 1.645 ( -3.288 0.972 -0.043) 3.429 1.851 ( 2.263 -2.077 -0.024) 3.072 1.851 ( 2.263 2.077 -0.024) 3.072 1.909 ( -3.169 -2.166 1.033) 3.975 1.909 ( -3.169 2.166 1.033) 3.975 2.087 ( 0.708 -1.472 0.119) 1.638 2.087 ( 0.708 1.472 0.119) 1.638 2.101 ( -0.728 -0.397 -0.120) 0.838 2.101 ( -0.728 0.397 -0.120) 0.838 2.387 ( 0.812 -0.878 -0.320) 1.238 2.387 ( 0.812 0.878 -0.320) 1.238 2.405 ( -0.402 -0.734 0.099) 0.842 2.405 ( -0.402 0.734 0.099) 0.842 2.483 ( 0.450 -1.205 0.008) 1.287 2.483 ( 0.450 1.205 0.008) 1.287 2.520 ( -2.227 -0.787 0.499) 2.415 2.520 ( -2.227 0.787 0.499) 2.415 2.575 ( 1.182 -1.509 -1.020) 2.171 2.575 ( 1.182 1.509 -1.020) 2.172 2.607 ( -1.334 -1.462 -0.214) 1.991 2.607 ( -1.334 1.462 -0.214) 1.991 2.846 ( 0.594 -0.826 -0.003) 1.018 2.846 ( 0.594 0.826 -0.003) 1.018 2.860 ( -0.511 -0.964 0.255) 1.120 2.860 ( -0.511 0.964 0.255) 1.120 3.574 ( 0.628 -0.686 -0.120) 0.938 3.574 ( 0.628 0.686 -0.120) 0.938 3.592 ( -1.169 -1.509 0.209) 1.921 3.592 ( -1.169 1.510 0.209) 1.921 4.422 ( 1.435 -1.866 -0.230) 2.365 4.422 ( 1.435 1.866 -0.230) 2.365 4.443 ( -0.649 -1.342 0.112) 1.495 4.443 ( -0.649 1.342 0.112) 1.495 =================== 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 3/10800 10.0 3.444 4.178 2.938 0.000 0.000 0.000 3/10800 20.0 0.999 1.500 0.876 0.000 0.000 0.000 3/10800 30.0 0.604 1.177 0.529 0.000 0.000 0.000 3/10800 40.0 0.452 1.087 0.398 0.000 0.000 0.000 3/10800 50.0 0.368 1.014 0.328 0.000 0.000 0.000 3/10800 60.0 0.313 0.939 0.282 0.000 0.000 0.000 3/10800 70.0 0.273 0.866 0.248 0.000 0.000 0.000 3/10800 80.0 0.242 0.799 0.221 0.000 0.000 0.000 3/10800 90.0 0.218 0.738 0.200 0.000 0.000 0.000 3/10800 100.0 0.198 0.684 0.182 0.000 0.000 0.000 3/10800 110.0 0.181 0.636 0.168 0.000 0.000 0.000 3/10800 120.0 0.167 0.593 0.155 0.000 0.000 0.000 3/10800 130.0 0.155 0.555 0.144 0.000 0.000 0.000 3/10800 140.0 0.144 0.521 0.135 0.000 0.000 0.000 3/10800 150.0 0.135 0.491 0.126 0.000 0.000 0.000 3/10800 160.0 0.127 0.464 0.119 0.000 0.000 0.000 3/10800 170.0 0.120 0.440 0.112 0.000 0.000 0.000 3/10800 180.0 0.113 0.417 0.106 0.000 0.000 0.000 3/10800 190.0 0.108 0.397 0.101 0.000 0.000 0.000 3/10800 200.0 0.102 0.379 0.096 0.000 0.000 0.000 3/10800 210.0 0.098 0.362 0.092 0.000 0.000 0.000 3/10800 220.0 0.093 0.347 0.088 0.000 0.000 0.000 3/10800 230.0 0.089 0.333 0.084 0.000 0.000 0.000 3/10800 240.0 0.086 0.320 0.081 0.000 0.000 0.000 3/10800 250.0 0.082 0.308 0.078 0.000 0.000 0.000 3/10800 260.0 0.079 0.296 0.075 0.000 0.000 0.000 3/10800 270.0 0.076 0.286 0.072 0.000 0.000 0.000 3/10800 280.0 0.074 0.276 0.069 0.000 0.000 0.000 3/10800 290.0 0.071 0.267 0.067 0.000 0.000 0.000 3/10800 300.0 0.069 0.258 0.065 0.000 0.000 0.000 3/10800 310.0 0.067 0.250 0.063 0.000 0.000 0.000 3/10800 320.0 0.065 0.243 0.061 0.000 0.000 0.000 3/10800 330.0 0.063 0.236 0.059 0.000 0.000 0.000 3/10800 340.0 0.061 0.229 0.057 0.000 0.000 0.000 3/10800 350.0 0.059 0.223 0.056 0.000 0.000 0.000 3/10800 360.0 0.057 0.217 0.054 0.000 0.000 0.000 3/10800 370.0 0.056 0.211 0.053 0.000 0.000 0.000 3/10800 380.0 0.054 0.206 0.051 0.000 0.000 0.000 3/10800 390.0 0.053 0.200 0.050 0.000 0.000 0.000 3/10800 400.0 0.052 0.195 0.049 0.000 0.000 0.000 3/10800 410.0 0.051 0.191 0.048 0.000 0.000 0.000 3/10800 420.0 0.049 0.186 0.047 0.000 0.000 0.000 3/10800 430.0 0.048 0.182 0.046 0.000 0.000 0.000 3/10800 440.0 0.047 0.178 0.045 0.000 0.000 0.000 3/10800 450.0 0.046 0.174 0.044 0.000 0.000 0.000 3/10800 460.0 0.045 0.170 0.043 0.000 0.000 0.000 3/10800 470.0 0.044 0.167 0.042 0.000 0.000 0.000 3/10800 480.0 0.043 0.163 0.041 0.000 0.000 0.000 3/10800 490.0 0.042 0.160 0.040 0.000 0.000 0.000 3/10800 500.0 0.042 0.157 0.039 0.000 0.000 0.000 3/10800 510.0 0.041 0.154 0.038 0.000 0.000 0.000 3/10800 520.0 0.040 0.151 0.038 0.000 0.000 0.000 3/10800 530.0 0.039 0.148 0.037 0.000 0.000 0.000 3/10800 540.0 0.038 0.146 0.036 0.000 0.000 0.000 3/10800 550.0 0.038 0.143 0.036 0.000 0.000 0.000 3/10800 560.0 0.037 0.140 0.035 0.000 0.000 0.000 3/10800 570.0 0.036 0.138 0.034 0.000 0.000 0.000 3/10800 580.0 0.036 0.136 0.034 0.000 0.000 0.000 3/10800 590.0 0.035 0.133 0.033 0.000 0.000 0.000 3/10800 600.0 0.035 0.131 0.033 0.000 0.000 0.000 3/10800 610.0 0.034 0.129 0.032 0.000 0.000 0.000 3/10800 620.0 0.034 0.127 0.032 0.000 0.000 0.000 3/10800 630.0 0.033 0.125 0.031 0.000 0.000 0.000 3/10800 640.0 0.032 0.123 0.031 0.000 0.000 0.000 3/10800 650.0 0.032 0.121 0.030 0.000 0.000 0.000 3/10800 660.0 0.031 0.119 0.030 0.000 0.000 0.000 3/10800 670.0 0.031 0.118 0.029 0.000 0.000 0.000 3/10800 680.0 0.031 0.116 0.029 0.000 0.000 0.000 3/10800 690.0 0.030 0.114 0.029 0.000 0.000 0.000 3/10800 700.0 0.030 0.113 0.028 0.000 0.000 0.000 3/10800 710.0 0.029 0.111 0.028 0.000 0.000 0.000 3/10800 720.0 0.029 0.110 0.027 0.000 0.000 0.000 3/10800 730.0 0.028 0.108 0.027 0.000 0.000 0.000 3/10800 740.0 0.028 0.107 0.027 0.000 0.000 0.000 3/10800 750.0 0.028 0.105 0.026 0.000 0.000 0.000 3/10800 760.0 0.027 0.104 0.026 0.000 0.000 0.000 3/10800 770.0 0.027 0.102 0.026 0.000 0.000 0.000 3/10800 780.0 0.027 0.101 0.025 0.000 0.000 0.000 3/10800 790.0 0.026 0.100 0.025 0.000 0.000 0.000 3/10800 800.0 0.026 0.099 0.025 0.000 0.000 0.000 3/10800 810.0 0.026 0.097 0.024 0.000 0.000 0.000 3/10800 820.0 0.025 0.096 0.024 0.000 0.000 0.000 3/10800 830.0 0.025 0.095 0.024 0.000 0.000 0.000 3/10800 840.0 0.025 0.094 0.023 0.000 0.000 0.000 3/10800 850.0 0.024 0.093 0.023 0.000 0.000 0.000 3/10800 860.0 0.024 0.092 0.023 0.000 0.000 0.000 3/10800 870.0 0.024 0.091 0.023 0.000 0.000 0.000 3/10800 880.0 0.024 0.090 0.022 0.000 0.000 0.000 3/10800 890.0 0.023 0.089 0.022 0.000 0.000 0.000 3/10800 900.0 0.023 0.088 0.022 0.000 0.000 0.000 3/10800 910.0 0.023 0.087 0.022 0.000 0.000 0.000 3/10800 920.0 0.023 0.086 0.021 0.000 0.000 0.000 3/10800 930.0 0.022 0.085 0.021 0.000 0.000 0.000 3/10800 940.0 0.022 0.084 0.021 0.000 0.000 0.000 3/10800 950.0 0.022 0.083 0.021 0.000 0.000 0.000 3/10800 960.0 0.022 0.082 0.021 0.000 0.000 0.000 3/10800 970.0 0.021 0.081 0.020 0.000 0.000 0.000 3/10800 980.0 0.021 0.081 0.020 0.000 0.000 0.000 3/10800 990.0 0.021 0.080 0.020 0.000 0.000 0.000 3/10800 1000.0 0.021 0.079 0.020 0.000 0.000 0.000 3/10800 Thermal conductivity related properties were written into "kappa-m5123.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:02:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|