----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:06:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbam (55) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.072454840000002 0.000000000000000 0.000000000000000 b 0.000000000000000 12.655210289999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.904013100000000 Atomic positions (fractional): *1 As 0.50000000000000 0.00000000000000 0.88325689523050 74.922 2 As 0.00000000000000 0.50000000000000 0.11674310476950 74.922 3 As 0.50000000000000 0.00000000000000 0.11674310476950 74.922 4 As 0.00000000000000 0.50000000000000 0.88325689523050 74.922 *5 As 0.86493820128882 0.88543981274345 0.50000000000000 74.922 6 As 0.13506179871118 0.11456018725655 0.50000000000000 74.922 7 As 0.36493820128882 0.61456018725655 0.50000000000000 74.922 8 As 0.63506179871118 0.38543981274345 0.50000000000000 74.922 *9 As 0.83679751624120 0.17729710729085 0.23391567278103 74.922 10 As 0.16320248375880 0.82270289270915 0.23391567278103 74.922 11 As 0.33679751624120 0.32270289270915 0.76608432721897 74.922 12 As 0.66320248375880 0.67729710729085 0.76608432721897 74.922 13 As 0.16320248375880 0.82270289270915 0.76608432721897 74.922 14 As 0.83679751624120 0.17729710729085 0.76608432721897 74.922 15 As 0.66320248375880 0.67729710729085 0.23391567278103 74.922 16 As 0.33679751624120 0.32270289270915 0.23391567278103 74.922 *17 As 0.46216462050756 0.90689461186026 0.50000000000000 74.922 18 As 0.53783537949244 0.09310538813974 0.50000000000000 74.922 19 As 0.96216462050756 0.59310538813974 0.50000000000000 74.922 20 As 0.03783537949244 0.40689461186026 0.50000000000000 74.922 *21 As 0.86122983221465 0.85633058964839 0.00000000000000 74.922 22 As 0.13877016778535 0.14366941035161 0.00000000000000 74.922 23 As 0.36122983221465 0.64366941035161 0.00000000000000 74.922 24 As 0.63877016778535 0.35633058964839 0.00000000000000 74.922 *25 Sr 0.60200395451107 0.79318188142645 0.00000000000000 87.620 26 Sr 0.39799604548893 0.20681811857355 0.00000000000000 87.620 27 Sr 0.10200395451107 0.70681811857355 0.00000000000000 87.620 28 Sr 0.89799604548893 0.29318188142645 0.00000000000000 87.620 *29 Sr 0.40551541299136 0.76445282855512 0.72495224992160 87.620 30 Sr 0.59448458700864 0.23554717144488 0.72495224992160 87.620 31 Sr 0.90551541299136 0.73554717144488 0.27504775007840 87.620 32 Sr 0.09448458700864 0.26445282855512 0.27504775007840 87.620 33 Sr 0.59448458700864 0.23554717144488 0.27504775007840 87.620 34 Sr 0.40551541299136 0.76445282855512 0.27504775007840 87.620 35 Sr 0.09448458700864 0.26445282855512 0.72495224992160 87.620 36 Sr 0.90551541299136 0.73554717144488 0.72495224992160 87.620 *37 Sr 0.77428795124257 0.57762076700208 0.00000000000000 87.620 38 Sr 0.22571204875743 0.42237923299792 0.00000000000000 87.620 39 Sr 0.27428795124257 0.92237923299792 0.00000000000000 87.620 40 Sr 0.72571204875743 0.07762076700208 0.00000000000000 87.620 *41 Sr 0.67477547761716 0.93372459467524 0.67789322800726 87.620 42 Sr 0.32522452238284 0.06627540532476 0.67789322800726 87.620 43 Sr 0.17477547761716 0.56627540532476 0.32210677199274 87.620 44 Sr 0.82522452238284 0.43372459467524 0.32210677199274 87.620 45 Sr 0.32522452238284 0.06627540532476 0.32210677199274 87.620 46 Sr 0.67477547761716 0.93372459467524 0.32210677199274 87.620 47 Sr 0.82522452238284 0.43372459467524 0.67789322800726 87.620 48 Sr 0.17477547761716 0.56627540532476 0.67789322800726 87.620 *49 Sr 0.12550339187689 0.86502990018763 0.50000000000000 87.620 50 Sr 0.87449660812311 0.13497009981237 0.50000000000000 87.620 51 Sr 0.62550339187689 0.63497009981237 0.50000000000000 87.620 52 Sr 0.37449660812311 0.36502990018763 0.50000000000000 87.620 *53 Sr 0.00000000000000 0.00000000000000 0.81574175781142 87.620 54 Sr 0.50000000000000 0.50000000000000 0.18425824218858 87.620 55 Sr 0.00000000000000 0.00000000000000 0.18425824218858 87.620 56 Sr 0.50000000000000 0.50000000000000 0.81574175781142 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.072454840000002 0.000000000000000 0.000000000000000 b 0.000000000000000 12.655210289999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.904013100000000 Atomic positions (fractional): *1 As 0.50000000000000 0.00000000000000 0.88325689523050 74.922 > 1 2 As 0.00000000000000 0.50000000000000 0.11674310476950 74.922 > 2 3 As 0.50000000000000 0.00000000000000 0.11674310476950 74.922 > 3 4 As 0.00000000000000 0.50000000000000 0.88325689523050 74.922 > 4 *5 As 0.86493820128882 0.88543981274345 0.50000000000000 74.922 > 5 6 As 0.13506179871118 0.11456018725655 0.50000000000000 74.922 > 6 7 As 0.36493820128882 0.61456018725655 0.50000000000000 74.922 > 7 8 As 0.63506179871118 0.38543981274345 0.50000000000000 74.922 > 8 *9 As 0.83679751624120 0.17729710729085 0.23391567278103 74.922 > 9 10 As 0.16320248375880 0.82270289270915 0.23391567278103 74.922 > 10 11 As 0.33679751624120 0.32270289270915 0.76608432721897 74.922 > 11 12 As 0.66320248375880 0.67729710729085 0.76608432721897 74.922 > 12 13 As 0.16320248375880 0.82270289270915 0.76608432721897 74.922 > 13 14 As 0.83679751624120 0.17729710729085 0.76608432721897 74.922 > 14 15 As 0.66320248375880 0.67729710729085 0.23391567278103 74.922 > 15 16 As 0.33679751624120 0.32270289270915 0.23391567278103 74.922 > 16 *17 As 0.46216462050756 0.90689461186026 0.50000000000000 74.922 > 17 18 As 0.53783537949244 0.09310538813974 0.50000000000000 74.922 > 18 19 As 0.96216462050756 0.59310538813974 0.50000000000000 74.922 > 19 20 As 0.03783537949244 0.40689461186026 0.50000000000000 74.922 > 20 *21 As 0.86122983221465 0.85633058964839 0.00000000000000 74.922 > 21 22 As 0.13877016778535 0.14366941035161 0.00000000000000 74.922 > 22 23 As 0.36122983221465 0.64366941035161 0.00000000000000 74.922 > 23 24 As 0.63877016778535 0.35633058964839 0.00000000000000 74.922 > 24 *25 Sr 0.60200395451107 0.79318188142645 0.00000000000000 87.620 > 25 26 Sr 0.39799604548893 0.20681811857355 0.00000000000000 87.620 > 26 27 Sr 0.10200395451107 0.70681811857355 0.00000000000000 87.620 > 27 28 Sr 0.89799604548893 0.29318188142645 0.00000000000000 87.620 > 28 *29 Sr 0.40551541299136 0.76445282855512 0.72495224992160 87.620 > 29 30 Sr 0.59448458700864 0.23554717144488 0.72495224992160 87.620 > 30 31 Sr 0.90551541299136 0.73554717144488 0.27504775007840 87.620 > 31 32 Sr 0.09448458700864 0.26445282855512 0.27504775007840 87.620 > 32 33 Sr 0.59448458700864 0.23554717144488 0.27504775007840 87.620 > 33 34 Sr 0.40551541299136 0.76445282855512 0.27504775007840 87.620 > 34 35 Sr 0.09448458700864 0.26445282855512 0.72495224992160 87.620 > 35 36 Sr 0.90551541299136 0.73554717144488 0.72495224992160 87.620 > 36 *37 Sr 0.77428795124257 0.57762076700208 0.00000000000000 87.620 > 37 38 Sr 0.22571204875743 0.42237923299792 0.00000000000000 87.620 > 38 39 Sr 0.27428795124257 0.92237923299792 0.00000000000000 87.620 > 39 40 Sr 0.72571204875743 0.07762076700208 0.00000000000000 87.620 > 40 *41 Sr 0.67477547761716 0.93372459467524 0.67789322800726 87.620 > 41 42 Sr 0.32522452238284 0.06627540532476 0.67789322800726 87.620 > 42 43 Sr 0.17477547761716 0.56627540532476 0.32210677199274 87.620 > 43 44 Sr 0.82522452238284 0.43372459467524 0.32210677199274 87.620 > 44 45 Sr 0.32522452238284 0.06627540532476 0.32210677199274 87.620 > 45 46 Sr 0.67477547761716 0.93372459467524 0.32210677199274 87.620 > 46 47 Sr 0.82522452238284 0.43372459467524 0.67789322800726 87.620 > 47 48 Sr 0.17477547761716 0.56627540532476 0.67789322800726 87.620 > 48 *49 Sr 0.12550339187689 0.86502990018763 0.50000000000000 87.620 > 49 50 Sr 0.87449660812311 0.13497009981237 0.50000000000000 87.620 > 50 51 Sr 0.62550339187689 0.63497009981237 0.50000000000000 87.620 > 51 52 Sr 0.37449660812311 0.36502990018763 0.50000000000000 87.620 > 52 *53 Sr 0.00000000000000 0.00000000000000 0.81574175781142 87.620 > 53 54 Sr 0.50000000000000 0.50000000000000 0.18425824218858 87.620 > 54 55 Sr 0.00000000000000 0.00000000000000 0.18425824218858 87.620 > 55 56 Sr 0.50000000000000 0.50000000000000 0.81574175781142 87.620 > 56 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.072454840000002 0.000000000000000 0.000000000000000 b 0.000000000000000 12.655210289999999 0.000000000000000 c 0.000000000000000 0.000000000000000 21.808026200000000 Atomic positions (fractional): *1 As 0.50000000000000 0.00000000000000 0.44162844761525 74.922 > 1 2 As 0.50000000000000 0.00000000000000 0.94162844761525 74.922 > 1 3 As 0.00000000000000 0.50000000000000 0.05837155238475 74.922 > 2 4 As 0.00000000000000 0.50000000000000 0.55837155238475 74.922 > 2 5 As 0.50000000000000 0.00000000000000 0.05837155238475 74.922 > 3 6 As 0.50000000000000 0.00000000000000 0.55837155238475 74.922 > 3 7 As 0.00000000000000 0.50000000000000 0.44162844761525 74.922 > 4 8 As 0.00000000000000 0.50000000000000 0.94162844761525 74.922 > 4 *9 As 0.86493820128882 0.88543981274345 0.25000000000000 74.922 > 5 10 As 0.86493820128882 0.88543981274345 0.75000000000000 74.922 > 5 11 As 0.13506179871118 0.11456018725655 0.25000000000000 74.922 > 6 12 As 0.13506179871118 0.11456018725655 0.75000000000000 74.922 > 6 13 As 0.36493820128882 0.61456018725655 0.25000000000000 74.922 > 7 14 As 0.36493820128882 0.61456018725655 0.75000000000000 74.922 > 7 15 As 0.63506179871118 0.38543981274345 0.25000000000000 74.922 > 8 16 As 0.63506179871118 0.38543981274345 0.75000000000000 74.922 > 8 *17 As 0.83679751624120 0.17729710729085 0.11695783639052 74.922 > 9 18 As 0.83679751624120 0.17729710729085 0.61695783639052 74.922 > 9 19 As 0.16320248375880 0.82270289270915 0.11695783639052 74.922 > 10 20 As 0.16320248375880 0.82270289270915 0.61695783639052 74.922 > 10 21 As 0.33679751624120 0.32270289270915 0.38304216360948 74.922 > 11 22 As 0.33679751624120 0.32270289270915 0.88304216360948 74.922 > 11 23 As 0.66320248375880 0.67729710729085 0.38304216360948 74.922 > 12 24 As 0.66320248375880 0.67729710729085 0.88304216360948 74.922 > 12 25 As 0.16320248375880 0.82270289270915 0.38304216360948 74.922 > 13 26 As 0.16320248375880 0.82270289270915 0.88304216360948 74.922 > 13 27 As 0.83679751624120 0.17729710729085 0.38304216360948 74.922 > 14 28 As 0.83679751624120 0.17729710729085 0.88304216360948 74.922 > 14 29 As 0.66320248375880 0.67729710729085 0.11695783639052 74.922 > 15 30 As 0.66320248375880 0.67729710729085 0.61695783639052 74.922 > 15 31 As 0.33679751624120 0.32270289270915 0.11695783639052 74.922 > 16 32 As 0.33679751624120 0.32270289270915 0.61695783639052 74.922 > 16 *33 As 0.46216462050756 0.90689461186026 0.25000000000000 74.922 > 17 34 As 0.46216462050756 0.90689461186026 0.75000000000000 74.922 > 17 35 As 0.53783537949244 0.09310538813974 0.25000000000000 74.922 > 18 36 As 0.53783537949244 0.09310538813974 0.75000000000000 74.922 > 18 37 As 0.96216462050756 0.59310538813974 0.25000000000000 74.922 > 19 38 As 0.96216462050756 0.59310538813974 0.75000000000000 74.922 > 19 39 As 0.03783537949244 0.40689461186026 0.25000000000000 74.922 > 20 40 As 0.03783537949244 0.40689461186026 0.75000000000000 74.922 > 20 *41 As 0.86122983221465 0.85633058964839 0.00000000000000 74.922 > 21 42 As 0.86122983221465 0.85633058964839 0.50000000000000 74.922 > 21 43 As 0.13877016778535 0.14366941035161 0.00000000000000 74.922 > 22 44 As 0.13877016778535 0.14366941035161 0.50000000000000 74.922 > 22 45 As 0.36122983221465 0.64366941035161 0.00000000000000 74.922 > 23 46 As 0.36122983221465 0.64366941035161 0.50000000000000 74.922 > 23 47 As 0.63877016778535 0.35633058964839 0.00000000000000 74.922 > 24 48 As 0.63877016778535 0.35633058964839 0.50000000000000 74.922 > 24 *49 Sr 0.60200395451107 0.79318188142645 0.00000000000000 87.620 > 25 50 Sr 0.60200395451107 0.79318188142645 0.50000000000000 87.620 > 25 51 Sr 0.39799604548893 0.20681811857355 0.00000000000000 87.620 > 26 52 Sr 0.39799604548893 0.20681811857355 0.50000000000000 87.620 > 26 53 Sr 0.10200395451107 0.70681811857355 0.00000000000000 87.620 > 27 54 Sr 0.10200395451107 0.70681811857355 0.50000000000000 87.620 > 27 55 Sr 0.89799604548893 0.29318188142645 0.00000000000000 87.620 > 28 56 Sr 0.89799604548893 0.29318188142645 0.50000000000000 87.620 > 28 *57 Sr 0.40551541299136 0.76445282855512 0.36247612496080 87.620 > 29 58 Sr 0.40551541299136 0.76445282855512 0.86247612496080 87.620 > 29 59 Sr 0.59448458700864 0.23554717144488 0.36247612496080 87.620 > 30 60 Sr 0.59448458700864 0.23554717144488 0.86247612496080 87.620 > 30 61 Sr 0.90551541299136 0.73554717144488 0.13752387503920 87.620 > 31 62 Sr 0.90551541299136 0.73554717144488 0.63752387503920 87.620 > 31 63 Sr 0.09448458700864 0.26445282855512 0.13752387503920 87.620 > 32 64 Sr 0.09448458700864 0.26445282855512 0.63752387503920 87.620 > 32 65 Sr 0.59448458700864 0.23554717144488 0.13752387503920 87.620 > 33 66 Sr 0.59448458700864 0.23554717144488 0.63752387503920 87.620 > 33 67 Sr 0.40551541299136 0.76445282855512 0.13752387503920 87.620 > 34 68 Sr 0.40551541299136 0.76445282855512 0.63752387503920 87.620 > 34 69 Sr 0.09448458700864 0.26445282855512 0.36247612496080 87.620 > 35 70 Sr 0.09448458700864 0.26445282855512 0.86247612496080 87.620 > 35 71 Sr 0.90551541299136 0.73554717144488 0.36247612496080 87.620 > 36 72 Sr 0.90551541299136 0.73554717144488 0.86247612496080 87.620 > 36 *73 Sr 0.77428795124257 0.57762076700208 0.00000000000000 87.620 > 37 74 Sr 0.77428795124257 0.57762076700208 0.50000000000000 87.620 > 37 75 Sr 0.22571204875743 0.42237923299792 0.00000000000000 87.620 > 38 76 Sr 0.22571204875743 0.42237923299792 0.50000000000000 87.620 > 38 77 Sr 0.27428795124257 0.92237923299792 0.00000000000000 87.620 > 39 78 Sr 0.27428795124257 0.92237923299792 0.50000000000000 87.620 > 39 79 Sr 0.72571204875743 0.07762076700208 0.00000000000000 87.620 > 40 80 Sr 0.72571204875743 0.07762076700208 0.50000000000000 87.620 > 40 *81 Sr 0.67477547761716 0.93372459467524 0.33894661400363 87.620 > 41 82 Sr 0.67477547761716 0.93372459467524 0.83894661400363 87.620 > 41 83 Sr 0.32522452238284 0.06627540532476 0.33894661400363 87.620 > 42 84 Sr 0.32522452238284 0.06627540532476 0.83894661400363 87.620 > 42 85 Sr 0.17477547761716 0.56627540532476 0.16105338599637 87.620 > 43 86 Sr 0.17477547761716 0.56627540532476 0.66105338599637 87.620 > 43 87 Sr 0.82522452238284 0.43372459467524 0.16105338599637 87.620 > 44 88 Sr 0.82522452238284 0.43372459467524 0.66105338599637 87.620 > 44 89 Sr 0.32522452238284 0.06627540532476 0.16105338599637 87.620 > 45 90 Sr 0.32522452238284 0.06627540532476 0.66105338599637 87.620 > 45 91 Sr 0.67477547761716 0.93372459467524 0.16105338599637 87.620 > 46 92 Sr 0.67477547761716 0.93372459467524 0.66105338599637 87.620 > 46 93 Sr 0.82522452238284 0.43372459467524 0.33894661400363 87.620 > 47 94 Sr 0.82522452238284 0.43372459467524 0.83894661400363 87.620 > 47 95 Sr 0.17477547761716 0.56627540532476 0.33894661400363 87.620 > 48 96 Sr 0.17477547761716 0.56627540532476 0.83894661400363 87.620 > 48 *97 Sr 0.12550339187689 0.86502990018763 0.25000000000000 87.620 > 49 98 Sr 0.12550339187689 0.86502990018763 0.75000000000000 87.620 > 49 99 Sr 0.87449660812311 0.13497009981237 0.25000000000000 87.620 > 50 100 Sr 0.87449660812311 0.13497009981237 0.75000000000000 87.620 > 50 101 Sr 0.62550339187689 0.63497009981237 0.25000000000000 87.620 > 51 102 Sr 0.62550339187689 0.63497009981237 0.75000000000000 87.620 > 51 103 Sr 0.37449660812311 0.36502990018763 0.25000000000000 87.620 > 52 104 Sr 0.37449660812311 0.36502990018763 0.75000000000000 87.620 > 52 *105 Sr 0.00000000000000 0.00000000000000 0.40787087890571 87.620 > 53 106 Sr 0.00000000000000 0.00000000000000 0.90787087890571 87.620 > 53 107 Sr 0.50000000000000 0.50000000000000 0.09212912109429 87.620 > 54 108 Sr 0.50000000000000 0.50000000000000 0.59212912109429 87.620 > 54 109 Sr 0.00000000000000 0.00000000000000 0.09212912109429 87.620 > 55 110 Sr 0.00000000000000 0.00000000000000 0.59212912109429 87.620 > 55 111 Sr 0.50000000000000 0.50000000000000 0.40787087890571 87.620 > 56 112 Sr 0.50000000000000 0.50000000000000 0.90787087890571 87.620 > 56 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.6119244 0.0000000 0.0000000 0.0000000 9.3844632 0.0000000 0.0000000 0.0000000 9.7959368 -------------------------- Born effective charges -------------------------- 1 As -2.4884298 0.0671835 0.0000000 -0.0029503 -2.2942904 0.0000000 0.0000000 0.0000000 -2.3909275 2 As -2.4884298 -0.0671835 0.0000000 0.0029503 -2.2942904 0.0000000 0.0000000 0.0000000 -2.3909275 3 As -2.4884298 0.0671835 0.0000000 -0.0029503 -2.2942904 0.0000000 0.0000000 0.0000000 -2.3909275 4 As -2.4884298 -0.0671835 0.0000000 0.0029503 -2.2942904 0.0000000 0.0000000 0.0000000 -2.3909275 5 As -3.3121058 0.3986618 0.0000000 0.4909455 -3.3632435 0.0000000 0.0000000 0.0000000 -3.7992478 6 As -3.3121058 0.3986618 0.0000000 0.4909455 -3.3632435 0.0000000 0.0000000 0.0000000 -3.7992478 7 As -3.3121058 -0.3986618 0.0000000 -0.4909455 -3.3632435 0.0000000 0.0000000 0.0000000 -3.7992478 8 As -3.3121058 -0.3986618 0.0000000 -0.4909455 -3.3632435 0.0000000 0.0000000 0.0000000 -3.7992478 9 As -3.3410718 0.0089284 0.1528907 -0.0827029 -3.1332790 -0.1251191 -0.0299894 0.0436737 -3.1546511 10 As -3.3410718 0.0089284 -0.1528907 -0.0827029 -3.1332790 0.1251191 0.0299894 -0.0436737 -3.1546511 11 As -3.3410718 -0.0089284 -0.1528907 0.0827029 -3.1332790 -0.1251191 0.0299894 0.0436737 -3.1546511 12 As -3.3410718 -0.0089284 0.1528907 0.0827029 -3.1332790 0.1251191 -0.0299894 -0.0436737 -3.1546511 13 As -3.3410718 0.0089284 0.1528907 -0.0827029 -3.1332790 -0.1251191 -0.0299894 0.0436737 -3.1546511 14 As -3.3410718 0.0089284 -0.1528907 -0.0827029 -3.1332790 0.1251191 0.0299894 -0.0436737 -3.1546511 15 As -3.3410718 -0.0089284 -0.1528907 0.0827029 -3.1332790 -0.1251191 0.0299894 0.0436737 -3.1546511 16 As -3.3410718 -0.0089284 0.1528907 0.0827029 -3.1332790 0.1251191 -0.0299894 -0.0436737 -3.1546511 17 As -2.3199255 0.2892632 0.0000000 0.4784547 -1.7043794 0.0000000 0.0000000 0.0000000 -3.0588781 18 As -2.3199255 0.2892632 0.0000000 0.4784547 -1.7043794 0.0000000 0.0000000 0.0000000 -3.0588781 19 As -2.3199255 -0.2892632 0.0000000 -0.4784547 -1.7043794 0.0000000 0.0000000 0.0000000 -3.0588781 20 As -2.3199255 -0.2892632 0.0000000 -0.4784547 -1.7043794 0.0000000 0.0000000 0.0000000 -3.0588781 21 As -3.3239870 0.1385491 0.0000000 0.0766710 -3.3951373 0.0000000 0.0000000 0.0000000 -3.3393492 22 As -3.3239870 0.1385491 0.0000000 0.0766710 -3.3951373 0.0000000 0.0000000 0.0000000 -3.3393492 23 As -3.3239870 -0.1385491 0.0000000 -0.0766710 -3.3951373 0.0000000 0.0000000 0.0000000 -3.3393492 24 As -3.3239870 -0.1385491 0.0000000 -0.0766710 -3.3951373 0.0000000 0.0000000 0.0000000 -3.3393492 25 Sr 2.2775628 0.2228517 0.0000000 0.1721961 1.9672646 0.0000000 0.0000000 0.0000000 1.8586739 26 Sr 2.2775628 0.2228517 0.0000000 0.1721961 1.9672646 0.0000000 0.0000000 0.0000000 1.8586739 27 Sr 2.2775628 -0.2228517 0.0000000 -0.1721961 1.9672646 0.0000000 0.0000000 0.0000000 1.8586739 28 Sr 2.2775628 -0.2228517 0.0000000 -0.1721961 1.9672646 0.0000000 0.0000000 0.0000000 1.8586739 29 Sr 2.3353595 -0.0384869 -0.2164093 -0.0804601 1.9521138 -0.4945934 -0.0794196 0.0777347 2.7071232 30 Sr 2.3353595 -0.0384869 0.2164093 -0.0804601 1.9521138 0.4945934 0.0794196 -0.0777347 2.7071232 31 Sr 2.3353595 0.0384869 0.2164093 0.0804601 1.9521138 -0.4945934 0.0794196 0.0777347 2.7071232 32 Sr 2.3353595 0.0384869 -0.2164093 0.0804601 1.9521138 0.4945934 -0.0794196 -0.0777347 2.7071232 33 Sr 2.3353595 -0.0384869 -0.2164093 -0.0804601 1.9521138 -0.4945934 -0.0794196 0.0777347 2.7071232 34 Sr 2.3353595 -0.0384869 0.2164093 -0.0804601 1.9521138 0.4945934 0.0794196 -0.0777347 2.7071232 35 Sr 2.3353595 0.0384869 0.2164093 0.0804601 1.9521138 -0.4945934 0.0794196 0.0777347 2.7071232 36 Sr 2.3353595 0.0384869 -0.2164093 0.0804601 1.9521138 0.4945934 -0.0794196 -0.0777347 2.7071232 37 Sr 2.1530722 0.0425954 0.0000000 0.0855743 2.3497603 0.0000000 0.0000000 0.0000000 1.6344085 38 Sr 2.1530722 0.0425954 0.0000000 0.0855743 2.3497603 0.0000000 0.0000000 0.0000000 1.6344085 39 Sr 2.1530722 -0.0425954 0.0000000 -0.0855743 2.3497603 0.0000000 0.0000000 0.0000000 1.6344085 40 Sr 2.1530722 -0.0425954 0.0000000 -0.0855743 2.3497603 0.0000000 0.0000000 0.0000000 1.6344085 41 Sr 2.3929574 -0.1826288 0.0709596 -0.3530729 2.0116373 -0.0535001 -0.2779849 -0.0020295 2.5569839 42 Sr 2.3929574 -0.1826288 -0.0709596 -0.3530729 2.0116373 0.0535001 0.2779849 0.0020295 2.5569839 43 Sr 2.3929574 0.1826288 -0.0709596 0.3530729 2.0116373 -0.0535001 0.2779849 -0.0020295 2.5569839 44 Sr 2.3929574 0.1826288 0.0709596 0.3530729 2.0116373 0.0535001 -0.2779849 0.0020295 2.5569839 45 Sr 2.3929574 -0.1826288 0.0709596 -0.3530729 2.0116373 -0.0535001 -0.2779849 -0.0020295 2.5569839 46 Sr 2.3929574 -0.1826288 -0.0709596 -0.3530729 2.0116373 0.0535001 0.2779849 0.0020295 2.5569839 47 Sr 2.3929574 0.1826288 -0.0709596 0.3530729 2.0116373 -0.0535001 0.2779849 -0.0020295 2.5569839 48 Sr 2.3929574 0.1826288 0.0709596 0.3530729 2.0116373 0.0535001 -0.2779849 0.0020295 2.5569839 49 Sr 2.3130748 -0.0376369 0.0000000 0.1939151 2.3922457 0.0000000 0.0000000 0.0000000 2.6544002 50 Sr 2.3130748 -0.0376369 0.0000000 0.1939151 2.3922457 0.0000000 0.0000000 0.0000000 2.6544002 51 Sr 2.3130748 0.0376369 0.0000000 -0.1939151 2.3922457 0.0000000 0.0000000 0.0000000 2.6544002 52 Sr 2.3130748 0.0376369 0.0000000 -0.1939151 2.3922457 0.0000000 0.0000000 0.0000000 2.6544002 53 Sr 1.9262482 -0.2156147 0.0000000 -0.1942977 2.3868358 0.0000000 0.0000000 0.0000000 2.2220082 54 Sr 1.9262482 0.2156147 0.0000000 0.1942977 2.3868358 0.0000000 0.0000000 0.0000000 2.2220082 55 Sr 1.9262482 -0.2156147 0.0000000 -0.1942977 2.3868358 0.0000000 0.0000000 0.0000000 2.2220082 56 Sr 1.9262482 0.2156147 0.0000000 0.1942977 2.3868358 0.0000000 0.0000000 0.0000000 2.2220082 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 28392/28392 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3740 Number of blocks in projector: 3740 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: 872 Use submatrix version of eigh solver. (1) Block: 500 / 872 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 872 / 872 (1) 352 eigenvectors found. (1) Complementary block size: 42 (1) Compute compressed projector. (1) Use standard solver. (1) 20 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 696 Use submatrix version of eigh solver. (1) Block: 500 / 696 (2) Block: 250 / 500 (2) 244 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 696 / 696 (1) 190 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 696 Use submatrix version of eigh solver. (1) Block: 500 / 696 (2) Block: 250 / 500 (2) 244 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 696 / 696 (1) 191 eigenvectors found. (1) Complementary block size: 11 (1) Compute compressed projector. (1) Use standard solver. (1) 5 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 492 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 492 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 492 Use standard eigh solver. Tree of FC basis block matrices: - (3740, 3673), data: False |-- (492, 481), data: True |-- (492, 481), data: True |-- (492, 481), data: True |-- (696, 690), data: False |-- (696, 5), data: (696, 11) @ (11, 5) |-- (196, 191), data: True |-- (500, 494), data: False |-- (500, 6), data: (500, 12) @ (12, 6) |-- (250, 244), data: True |-- (250, 244), data: True |-- (696, 690), data: False |-- (696, 6), data: (696, 12) @ (12, 6) |-- (196, 190), data: True |-- (500, 494), data: False |-- (500, 6), data: (500, 12) @ (12, 6) |-- (250, 244), data: True |-- (250, 244), data: True |-- (872, 850), data: False |-- (872, 20), data: (872, 42) @ (42, 20) |-- (372, 352), data: True |-- (500, 478), data: False |-- (500, 20), data: (500, 42) @ (42, 20) |-- (250, 230), data: True |-- (250, 228), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 880 - Time: 1.556 Solver_block: 200 / 880 - Time: 1.217 Solver_block: 300 / 880 - Time: 1.257 Solver_block: 400 / 880 - Time: 0.794 Solver_block: 500 / 880 - Time: 0.852 Solver_block: 600 / 880 - Time: 1.569 Solver_block: 700 / 880 - Time: 0.887 Solver_block: 800 / 880 - Time: 1.043 Solver_block: 880 / 880 - Time: 0.718 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 10.322 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 28392/28392 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3740 Number of blocks in projector: 3740 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: 872 Use submatrix version of eigh solver. (1) Block: 500 / 872 (2) Block: 250 / 500 (2) 228 eigenvectors found. (2) Block: 500 / 500 (2) 230 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 478 eigenvectors found. (1) Block: 872 / 872 (1) 352 eigenvectors found. (1) Complementary block size: 42 (1) Compute compressed projector. (1) Use standard solver. (1) 20 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 696 Use submatrix version of eigh solver. (1) Block: 500 / 696 (2) Block: 250 / 500 (2) 244 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 696 / 696 (1) 190 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 696 Use submatrix version of eigh solver. (1) Block: 500 / 696 (2) Block: 250 / 500 (2) 244 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 494 eigenvectors found. (1) Block: 696 / 696 (1) 191 eigenvectors found. (1) Complementary block size: 11 (1) Compute compressed projector. (1) Use standard solver. (1) 5 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 492 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 492 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 492 Use standard eigh solver. Tree of FC basis block matrices: - (3740, 3673), data: False |-- (492, 481), data: True |-- (492, 481), data: True |-- (492, 481), data: True |-- (696, 690), data: False |-- (696, 5), data: (696, 11) @ (11, 5) |-- (196, 191), data: True |-- (500, 494), data: False |-- (500, 6), data: (500, 12) @ (12, 6) |-- (250, 244), data: True |-- (250, 244), data: True |-- (696, 690), data: False |-- (696, 6), data: (696, 12) @ (12, 6) |-- (196, 190), data: True |-- (500, 494), data: False |-- (500, 6), data: (500, 12) @ (12, 6) |-- (250, 244), data: True |-- (250, 244), data: True |-- (872, 850), data: False |-- (872, 20), data: (872, 42) @ (42, 20) |-- (372, 352), data: True |-- (500, 478), data: False |-- (500, 20), data: (500, 42) @ (42, 20) |-- (250, 230), data: True |-- (250, 228), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:07:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:07:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbam (55) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.072454840000002 0.000000000000000 0.000000000000000 b 0.000000000000000 12.655210289999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.904013100000000 Atomic positions (fractional): 1 As 0.50000000000000 0.00000000000000 0.88325689523050 74.922 2 As 0.00000000000000 0.50000000000000 0.11674310476950 74.922 3 As 0.50000000000000 0.00000000000000 0.11674310476950 74.922 4 As 0.00000000000000 0.50000000000000 0.88325689523050 74.922 5 As 0.86493820128882 0.88543981274345 0.50000000000000 74.922 6 As 0.13506179871118 0.11456018725655 0.50000000000000 74.922 7 As 0.36493820128882 0.61456018725655 0.50000000000000 74.922 8 As 0.63506179871118 0.38543981274345 0.50000000000000 74.922 9 As 0.83679751624120 0.17729710729085 0.23391567278103 74.922 10 As 0.16320248375880 0.82270289270915 0.23391567278103 74.922 11 As 0.33679751624120 0.32270289270915 0.76608432721897 74.922 12 As 0.66320248375880 0.67729710729085 0.76608432721897 74.922 13 As 0.16320248375880 0.82270289270915 0.76608432721897 74.922 14 As 0.83679751624120 0.17729710729085 0.76608432721897 74.922 15 As 0.66320248375880 0.67729710729085 0.23391567278103 74.922 16 As 0.33679751624120 0.32270289270915 0.23391567278103 74.922 17 As 0.46216462050756 0.90689461186026 0.50000000000000 74.922 18 As 0.53783537949244 0.09310538813974 0.50000000000000 74.922 19 As 0.96216462050756 0.59310538813974 0.50000000000000 74.922 20 As 0.03783537949244 0.40689461186026 0.50000000000000 74.922 21 As 0.86122983221465 0.85633058964839 0.00000000000000 74.922 22 As 0.13877016778535 0.14366941035161 0.00000000000000 74.922 23 As 0.36122983221465 0.64366941035161 0.00000000000000 74.922 24 As 0.63877016778535 0.35633058964839 0.00000000000000 74.922 25 Sr 0.60200395451107 0.79318188142645 0.00000000000000 87.620 26 Sr 0.39799604548893 0.20681811857355 0.00000000000000 87.620 27 Sr 0.10200395451107 0.70681811857355 0.00000000000000 87.620 28 Sr 0.89799604548893 0.29318188142645 0.00000000000000 87.620 29 Sr 0.40551541299136 0.76445282855512 0.72495224992160 87.620 30 Sr 0.59448458700864 0.23554717144488 0.72495224992160 87.620 31 Sr 0.90551541299136 0.73554717144488 0.27504775007840 87.620 32 Sr 0.09448458700864 0.26445282855512 0.27504775007840 87.620 33 Sr 0.59448458700864 0.23554717144488 0.27504775007840 87.620 34 Sr 0.40551541299136 0.76445282855512 0.27504775007840 87.620 35 Sr 0.09448458700864 0.26445282855512 0.72495224992160 87.620 36 Sr 0.90551541299136 0.73554717144488 0.72495224992160 87.620 37 Sr 0.77428795124257 0.57762076700208 0.00000000000000 87.620 38 Sr 0.22571204875743 0.42237923299792 0.00000000000000 87.620 39 Sr 0.27428795124257 0.92237923299792 0.00000000000000 87.620 40 Sr 0.72571204875743 0.07762076700208 0.00000000000000 87.620 41 Sr 0.67477547761716 0.93372459467524 0.67789322800726 87.620 42 Sr 0.32522452238284 0.06627540532476 0.67789322800726 87.620 43 Sr 0.17477547761716 0.56627540532476 0.32210677199274 87.620 44 Sr 0.82522452238284 0.43372459467524 0.32210677199274 87.620 45 Sr 0.32522452238284 0.06627540532476 0.32210677199274 87.620 46 Sr 0.67477547761716 0.93372459467524 0.32210677199274 87.620 47 Sr 0.82522452238284 0.43372459467524 0.67789322800726 87.620 48 Sr 0.17477547761716 0.56627540532476 0.67789322800726 87.620 49 Sr 0.12550339187689 0.86502990018763 0.50000000000000 87.620 50 Sr 0.87449660812311 0.13497009981237 0.50000000000000 87.620 51 Sr 0.62550339187689 0.63497009981237 0.50000000000000 87.620 52 Sr 0.37449660812311 0.36502990018763 0.50000000000000 87.620 53 Sr 0.00000000000000 0.00000000000000 0.81574175781142 87.620 54 Sr 0.50000000000000 0.50000000000000 0.18425824218858 87.620 55 Sr 0.00000000000000 0.00000000000000 0.18425824218858 87.620 56 Sr 0.50000000000000 0.50000000000000 0.81574175781142 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.072454840000002 0.000000000000000 0.000000000000000 b 0.000000000000000 12.655210289999999 0.000000000000000 c 0.000000000000000 0.000000000000000 21.808026200000000 Atomic positions (fractional): 1 As 0.50000000000000 0.00000000000000 0.44162844761525 74.922 > 1 2 As 0.50000000000000 0.00000000000000 0.94162844761525 74.922 > 1 3 As 0.00000000000000 0.50000000000000 0.05837155238475 74.922 > 3 4 As 0.00000000000000 0.50000000000000 0.55837155238475 74.922 > 3 5 As 0.50000000000000 0.00000000000000 0.05837155238475 74.922 > 5 6 As 0.50000000000000 0.00000000000000 0.55837155238475 74.922 > 5 7 As 0.00000000000000 0.50000000000000 0.44162844761525 74.922 > 7 8 As 0.00000000000000 0.50000000000000 0.94162844761525 74.922 > 7 9 As 0.86493820128882 0.88543981274345 0.25000000000000 74.922 > 9 10 As 0.86493820128882 0.88543981274345 0.75000000000000 74.922 > 9 11 As 0.13506179871118 0.11456018725655 0.25000000000000 74.922 > 11 12 As 0.13506179871118 0.11456018725655 0.75000000000000 74.922 > 11 13 As 0.36493820128882 0.61456018725655 0.25000000000000 74.922 > 13 14 As 0.36493820128882 0.61456018725655 0.75000000000000 74.922 > 13 15 As 0.63506179871118 0.38543981274345 0.25000000000000 74.922 > 15 16 As 0.63506179871118 0.38543981274345 0.75000000000000 74.922 > 15 17 As 0.83679751624120 0.17729710729085 0.11695783639052 74.922 > 17 18 As 0.83679751624120 0.17729710729085 0.61695783639052 74.922 > 17 19 As 0.16320248375880 0.82270289270915 0.11695783639052 74.922 > 19 20 As 0.16320248375880 0.82270289270915 0.61695783639052 74.922 > 19 21 As 0.33679751624120 0.32270289270915 0.38304216360948 74.922 > 21 22 As 0.33679751624120 0.32270289270915 0.88304216360948 74.922 > 21 23 As 0.66320248375880 0.67729710729085 0.38304216360948 74.922 > 23 24 As 0.66320248375880 0.67729710729085 0.88304216360948 74.922 > 23 25 As 0.16320248375880 0.82270289270915 0.38304216360948 74.922 > 25 26 As 0.16320248375880 0.82270289270915 0.88304216360948 74.922 > 25 27 As 0.83679751624120 0.17729710729085 0.38304216360948 74.922 > 27 28 As 0.83679751624120 0.17729710729085 0.88304216360948 74.922 > 27 29 As 0.66320248375880 0.67729710729085 0.11695783639052 74.922 > 29 30 As 0.66320248375880 0.67729710729085 0.61695783639052 74.922 > 29 31 As 0.33679751624120 0.32270289270915 0.11695783639052 74.922 > 31 32 As 0.33679751624120 0.32270289270915 0.61695783639052 74.922 > 31 33 As 0.46216462050756 0.90689461186026 0.25000000000000 74.922 > 33 34 As 0.46216462050756 0.90689461186026 0.75000000000000 74.922 > 33 35 As 0.53783537949244 0.09310538813974 0.25000000000000 74.922 > 35 36 As 0.53783537949244 0.09310538813974 0.75000000000000 74.922 > 35 37 As 0.96216462050756 0.59310538813974 0.25000000000000 74.922 > 37 38 As 0.96216462050756 0.59310538813974 0.75000000000000 74.922 > 37 39 As 0.03783537949244 0.40689461186026 0.25000000000000 74.922 > 39 40 As 0.03783537949244 0.40689461186026 0.75000000000000 74.922 > 39 41 As 0.86122983221465 0.85633058964839 0.00000000000000 74.922 > 41 42 As 0.86122983221465 0.85633058964839 0.50000000000000 74.922 > 41 43 As 0.13877016778535 0.14366941035161 0.00000000000000 74.922 > 43 44 As 0.13877016778535 0.14366941035161 0.50000000000000 74.922 > 43 45 As 0.36122983221465 0.64366941035161 0.00000000000000 74.922 > 45 46 As 0.36122983221465 0.64366941035161 0.50000000000000 74.922 > 45 47 As 0.63877016778535 0.35633058964839 0.00000000000000 74.922 > 47 48 As 0.63877016778535 0.35633058964839 0.50000000000000 74.922 > 47 49 Sr 0.60200395451107 0.79318188142645 0.00000000000000 87.620 > 49 50 Sr 0.60200395451107 0.79318188142645 0.50000000000000 87.620 > 49 51 Sr 0.39799604548893 0.20681811857355 0.00000000000000 87.620 > 51 52 Sr 0.39799604548893 0.20681811857355 0.50000000000000 87.620 > 51 53 Sr 0.10200395451107 0.70681811857355 0.00000000000000 87.620 > 53 54 Sr 0.10200395451107 0.70681811857355 0.50000000000000 87.620 > 53 55 Sr 0.89799604548893 0.29318188142645 0.00000000000000 87.620 > 55 56 Sr 0.89799604548893 0.29318188142645 0.50000000000000 87.620 > 55 57 Sr 0.40551541299136 0.76445282855512 0.36247612496080 87.620 > 57 58 Sr 0.40551541299136 0.76445282855512 0.86247612496080 87.620 > 57 59 Sr 0.59448458700864 0.23554717144488 0.36247612496080 87.620 > 59 60 Sr 0.59448458700864 0.23554717144488 0.86247612496080 87.620 > 59 61 Sr 0.90551541299136 0.73554717144488 0.13752387503920 87.620 > 61 62 Sr 0.90551541299136 0.73554717144488 0.63752387503920 87.620 > 61 63 Sr 0.09448458700864 0.26445282855512 0.13752387503920 87.620 > 63 64 Sr 0.09448458700864 0.26445282855512 0.63752387503920 87.620 > 63 65 Sr 0.59448458700864 0.23554717144488 0.13752387503920 87.620 > 65 66 Sr 0.59448458700864 0.23554717144488 0.63752387503920 87.620 > 65 67 Sr 0.40551541299136 0.76445282855512 0.13752387503920 87.620 > 67 68 Sr 0.40551541299136 0.76445282855512 0.63752387503920 87.620 > 67 69 Sr 0.09448458700864 0.26445282855512 0.36247612496080 87.620 > 69 70 Sr 0.09448458700864 0.26445282855512 0.86247612496080 87.620 > 69 71 Sr 0.90551541299136 0.73554717144488 0.36247612496080 87.620 > 71 72 Sr 0.90551541299136 0.73554717144488 0.86247612496080 87.620 > 71 73 Sr 0.77428795124257 0.57762076700208 0.00000000000000 87.620 > 73 74 Sr 0.77428795124257 0.57762076700208 0.50000000000000 87.620 > 73 75 Sr 0.22571204875743 0.42237923299792 0.00000000000000 87.620 > 75 76 Sr 0.22571204875743 0.42237923299792 0.50000000000000 87.620 > 75 77 Sr 0.27428795124257 0.92237923299792 0.00000000000000 87.620 > 77 78 Sr 0.27428795124257 0.92237923299792 0.50000000000000 87.620 > 77 79 Sr 0.72571204875743 0.07762076700208 0.00000000000000 87.620 > 79 80 Sr 0.72571204875743 0.07762076700208 0.50000000000000 87.620 > 79 81 Sr 0.67477547761716 0.93372459467524 0.33894661400363 87.620 > 81 82 Sr 0.67477547761716 0.93372459467524 0.83894661400363 87.620 > 81 83 Sr 0.32522452238284 0.06627540532476 0.33894661400363 87.620 > 83 84 Sr 0.32522452238284 0.06627540532476 0.83894661400363 87.620 > 83 85 Sr 0.17477547761716 0.56627540532476 0.16105338599637 87.620 > 85 86 Sr 0.17477547761716 0.56627540532476 0.66105338599637 87.620 > 85 87 Sr 0.82522452238284 0.43372459467524 0.16105338599637 87.620 > 87 88 Sr 0.82522452238284 0.43372459467524 0.66105338599637 87.620 > 87 89 Sr 0.32522452238284 0.06627540532476 0.16105338599637 87.620 > 89 90 Sr 0.32522452238284 0.06627540532476 0.66105338599637 87.620 > 89 91 Sr 0.67477547761716 0.93372459467524 0.16105338599637 87.620 > 91 92 Sr 0.67477547761716 0.93372459467524 0.66105338599637 87.620 > 91 93 Sr 0.82522452238284 0.43372459467524 0.33894661400363 87.620 > 93 94 Sr 0.82522452238284 0.43372459467524 0.83894661400363 87.620 > 93 95 Sr 0.17477547761716 0.56627540532476 0.33894661400363 87.620 > 95 96 Sr 0.17477547761716 0.56627540532476 0.83894661400363 87.620 > 95 97 Sr 0.12550339187689 0.86502990018763 0.25000000000000 87.620 > 97 98 Sr 0.12550339187689 0.86502990018763 0.75000000000000 87.620 > 97 99 Sr 0.87449660812311 0.13497009981237 0.25000000000000 87.620 > 99 100 Sr 0.87449660812311 0.13497009981237 0.75000000000000 87.620 > 99 101 Sr 0.62550339187689 0.63497009981237 0.25000000000000 87.620 > 101 102 Sr 0.62550339187689 0.63497009981237 0.75000000000000 87.620 > 101 103 Sr 0.37449660812311 0.36502990018763 0.25000000000000 87.620 > 103 104 Sr 0.37449660812311 0.36502990018763 0.75000000000000 87.620 > 103 105 Sr 0.00000000000000 0.00000000000000 0.40787087890571 87.620 > 105 106 Sr 0.00000000000000 0.00000000000000 0.90787087890571 87.620 > 105 107 Sr 0.50000000000000 0.50000000000000 0.09212912109429 87.620 > 107 108 Sr 0.50000000000000 0.50000000000000 0.59212912109429 87.620 > 107 109 Sr 0.00000000000000 0.00000000000000 0.09212912109429 87.620 > 109 110 Sr 0.00000000000000 0.00000000000000 0.59212912109429 87.620 > 109 111 Sr 0.50000000000000 0.50000000000000 0.40787087890571 87.620 > 111 112 Sr 0.50000000000000 0.50000000000000 0.90787087890571 87.620 > 111 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.6119244 0.0000000 0.0000000 0.0000000 9.3844632 0.0000000 0.0000000 0.0000000 9.7959368 -------------------------- Born effective charges -------------------------- 1 As -2.4884298 0.0671835 0.0000000 -0.0029503 -2.2942904 0.0000000 0.0000000 0.0000000 -2.3909275 2 As -2.4884298 -0.0671835 0.0000000 0.0029503 -2.2942904 0.0000000 0.0000000 0.0000000 -2.3909275 3 As -2.4884298 0.0671835 0.0000000 -0.0029503 -2.2942904 0.0000000 0.0000000 0.0000000 -2.3909275 4 As -2.4884298 -0.0671835 0.0000000 0.0029503 -2.2942904 0.0000000 0.0000000 0.0000000 -2.3909275 5 As -3.3121058 0.3986618 0.0000000 0.4909455 -3.3632435 0.0000000 0.0000000 0.0000000 -3.7992478 6 As -3.3121058 0.3986618 0.0000000 0.4909455 -3.3632435 0.0000000 0.0000000 0.0000000 -3.7992478 7 As -3.3121058 -0.3986618 0.0000000 -0.4909455 -3.3632435 0.0000000 0.0000000 0.0000000 -3.7992478 8 As -3.3121058 -0.3986618 0.0000000 -0.4909455 -3.3632435 0.0000000 0.0000000 0.0000000 -3.7992478 9 As -3.3410718 0.0089284 0.1528907 -0.0827029 -3.1332790 -0.1251191 -0.0299894 0.0436737 -3.1546511 10 As -3.3410718 0.0089284 -0.1528907 -0.0827029 -3.1332790 0.1251191 0.0299894 -0.0436737 -3.1546511 11 As -3.3410718 -0.0089284 -0.1528907 0.0827029 -3.1332790 -0.1251191 0.0299894 0.0436737 -3.1546511 12 As -3.3410718 -0.0089284 0.1528907 0.0827029 -3.1332790 0.1251191 -0.0299894 -0.0436737 -3.1546511 13 As -3.3410718 0.0089284 0.1528907 -0.0827029 -3.1332790 -0.1251191 -0.0299894 0.0436737 -3.1546511 14 As -3.3410718 0.0089284 -0.1528907 -0.0827029 -3.1332790 0.1251191 0.0299894 -0.0436737 -3.1546511 15 As -3.3410718 -0.0089284 -0.1528907 0.0827029 -3.1332790 -0.1251191 0.0299894 0.0436737 -3.1546511 16 As -3.3410718 -0.0089284 0.1528907 0.0827029 -3.1332790 0.1251191 -0.0299894 -0.0436737 -3.1546511 17 As -2.3199255 0.2892632 0.0000000 0.4784547 -1.7043794 0.0000000 0.0000000 0.0000000 -3.0588781 18 As -2.3199255 0.2892632 0.0000000 0.4784547 -1.7043794 0.0000000 0.0000000 0.0000000 -3.0588781 19 As -2.3199255 -0.2892632 0.0000000 -0.4784547 -1.7043794 0.0000000 0.0000000 0.0000000 -3.0588781 20 As -2.3199255 -0.2892632 0.0000000 -0.4784547 -1.7043794 0.0000000 0.0000000 0.0000000 -3.0588781 21 As -3.3239870 0.1385491 0.0000000 0.0766710 -3.3951373 0.0000000 0.0000000 0.0000000 -3.3393492 22 As -3.3239870 0.1385491 0.0000000 0.0766710 -3.3951373 0.0000000 0.0000000 0.0000000 -3.3393492 23 As -3.3239870 -0.1385491 0.0000000 -0.0766710 -3.3951373 0.0000000 0.0000000 0.0000000 -3.3393492 24 As -3.3239870 -0.1385491 0.0000000 -0.0766710 -3.3951373 0.0000000 0.0000000 0.0000000 -3.3393492 25 Sr 2.2775628 0.2228517 0.0000000 0.1721961 1.9672646 0.0000000 0.0000000 0.0000000 1.8586739 26 Sr 2.2775628 0.2228517 0.0000000 0.1721961 1.9672646 0.0000000 0.0000000 0.0000000 1.8586739 27 Sr 2.2775628 -0.2228517 0.0000000 -0.1721961 1.9672646 0.0000000 0.0000000 0.0000000 1.8586739 28 Sr 2.2775628 -0.2228517 0.0000000 -0.1721961 1.9672646 0.0000000 0.0000000 0.0000000 1.8586739 29 Sr 2.3353595 -0.0384869 -0.2164093 -0.0804601 1.9521138 -0.4945934 -0.0794196 0.0777347 2.7071232 30 Sr 2.3353595 -0.0384869 0.2164093 -0.0804601 1.9521138 0.4945934 0.0794196 -0.0777347 2.7071232 31 Sr 2.3353595 0.0384869 0.2164093 0.0804601 1.9521138 -0.4945934 0.0794196 0.0777347 2.7071232 32 Sr 2.3353595 0.0384869 -0.2164093 0.0804601 1.9521138 0.4945934 -0.0794196 -0.0777347 2.7071232 33 Sr 2.3353595 -0.0384869 -0.2164093 -0.0804601 1.9521138 -0.4945934 -0.0794196 0.0777347 2.7071232 34 Sr 2.3353595 -0.0384869 0.2164093 -0.0804601 1.9521138 0.4945934 0.0794196 -0.0777347 2.7071232 35 Sr 2.3353595 0.0384869 0.2164093 0.0804601 1.9521138 -0.4945934 0.0794196 0.0777347 2.7071232 36 Sr 2.3353595 0.0384869 -0.2164093 0.0804601 1.9521138 0.4945934 -0.0794196 -0.0777347 2.7071232 37 Sr 2.1530722 0.0425954 0.0000000 0.0855743 2.3497603 0.0000000 0.0000000 0.0000000 1.6344085 38 Sr 2.1530722 0.0425954 0.0000000 0.0855743 2.3497603 0.0000000 0.0000000 0.0000000 1.6344085 39 Sr 2.1530722 -0.0425954 0.0000000 -0.0855743 2.3497603 0.0000000 0.0000000 0.0000000 1.6344085 40 Sr 2.1530722 -0.0425954 0.0000000 -0.0855743 2.3497603 0.0000000 0.0000000 0.0000000 1.6344085 41 Sr 2.3929574 -0.1826288 0.0709596 -0.3530729 2.0116373 -0.0535001 -0.2779849 -0.0020295 2.5569839 42 Sr 2.3929574 -0.1826288 -0.0709596 -0.3530729 2.0116373 0.0535001 0.2779849 0.0020295 2.5569839 43 Sr 2.3929574 0.1826288 -0.0709596 0.3530729 2.0116373 -0.0535001 0.2779849 -0.0020295 2.5569839 44 Sr 2.3929574 0.1826288 0.0709596 0.3530729 2.0116373 0.0535001 -0.2779849 0.0020295 2.5569839 45 Sr 2.3929574 -0.1826288 0.0709596 -0.3530729 2.0116373 -0.0535001 -0.2779849 -0.0020295 2.5569839 46 Sr 2.3929574 -0.1826288 -0.0709596 -0.3530729 2.0116373 0.0535001 0.2779849 0.0020295 2.5569839 47 Sr 2.3929574 0.1826288 -0.0709596 0.3530729 2.0116373 -0.0535001 0.2779849 -0.0020295 2.5569839 48 Sr 2.3929574 0.1826288 0.0709596 0.3530729 2.0116373 0.0535001 -0.2779849 0.0020295 2.5569839 49 Sr 2.3130748 -0.0376369 0.0000000 0.1939151 2.3922457 0.0000000 0.0000000 0.0000000 2.6544002 50 Sr 2.3130748 -0.0376369 0.0000000 0.1939151 2.3922457 0.0000000 0.0000000 0.0000000 2.6544002 51 Sr 2.3130748 0.0376369 0.0000000 -0.1939151 2.3922457 0.0000000 0.0000000 0.0000000 2.6544002 52 Sr 2.3130748 0.0376369 0.0000000 -0.1939151 2.3922457 0.0000000 0.0000000 0.0000000 2.6544002 53 Sr 1.9262482 -0.2156147 0.0000000 -0.1942977 2.3868358 0.0000000 0.0000000 0.0000000 2.2220082 54 Sr 1.9262482 0.2156147 0.0000000 0.1942977 2.3868358 0.0000000 0.0000000 0.0000000 2.2220082 55 Sr 1.9262482 -0.2156147 0.0000000 -0.1942977 2.3868358 0.0000000 0.0000000 0.0000000 2.2220082 56 Sr 1.9262482 0.2156147 0.0000000 0.1942977 2.3868358 0.0000000 0.0000000 0.0000000 2.2220082 ---------------------------------------------------------------------------- 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[ 9, 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[ 17, 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[ 33, 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[ 41, 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[ 57, 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[ 81, 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] Computing fc3[ 105, 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 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) 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 08:08:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:08:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbam (55) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.072454840000002 0.000000000000000 0.000000000000000 b 0.000000000000000 12.655210289999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.904013100000000 Atomic positions (fractional): 1 As 0.50000000000000 0.00000000000000 0.88325689523050 74.922 2 As 0.00000000000000 0.50000000000000 0.11674310476950 74.922 3 As 0.50000000000000 0.00000000000000 0.11674310476950 74.922 4 As 0.00000000000000 0.50000000000000 0.88325689523050 74.922 5 As 0.86493820128882 0.88543981274345 0.50000000000000 74.922 6 As 0.13506179871118 0.11456018725655 0.50000000000000 74.922 7 As 0.36493820128882 0.61456018725655 0.50000000000000 74.922 8 As 0.63506179871118 0.38543981274345 0.50000000000000 74.922 9 As 0.83679751624120 0.17729710729085 0.23391567278103 74.922 10 As 0.16320248375880 0.82270289270915 0.23391567278103 74.922 11 As 0.33679751624120 0.32270289270915 0.76608432721897 74.922 12 As 0.66320248375880 0.67729710729085 0.76608432721897 74.922 13 As 0.16320248375880 0.82270289270915 0.76608432721897 74.922 14 As 0.83679751624120 0.17729710729085 0.76608432721897 74.922 15 As 0.66320248375880 0.67729710729085 0.23391567278103 74.922 16 As 0.33679751624120 0.32270289270915 0.23391567278103 74.922 17 As 0.46216462050756 0.90689461186026 0.50000000000000 74.922 18 As 0.53783537949244 0.09310538813974 0.50000000000000 74.922 19 As 0.96216462050756 0.59310538813974 0.50000000000000 74.922 20 As 0.03783537949244 0.40689461186026 0.50000000000000 74.922 21 As 0.86122983221465 0.85633058964839 0.00000000000000 74.922 22 As 0.13877016778535 0.14366941035161 0.00000000000000 74.922 23 As 0.36122983221465 0.64366941035161 0.00000000000000 74.922 24 As 0.63877016778535 0.35633058964839 0.00000000000000 74.922 25 Sr 0.60200395451107 0.79318188142645 0.00000000000000 87.620 26 Sr 0.39799604548893 0.20681811857355 0.00000000000000 87.620 27 Sr 0.10200395451107 0.70681811857355 0.00000000000000 87.620 28 Sr 0.89799604548893 0.29318188142645 0.00000000000000 87.620 29 Sr 0.40551541299136 0.76445282855512 0.72495224992160 87.620 30 Sr 0.59448458700864 0.23554717144488 0.72495224992160 87.620 31 Sr 0.90551541299136 0.73554717144488 0.27504775007840 87.620 32 Sr 0.09448458700864 0.26445282855512 0.27504775007840 87.620 33 Sr 0.59448458700864 0.23554717144488 0.27504775007840 87.620 34 Sr 0.40551541299136 0.76445282855512 0.27504775007840 87.620 35 Sr 0.09448458700864 0.26445282855512 0.72495224992160 87.620 36 Sr 0.90551541299136 0.73554717144488 0.72495224992160 87.620 37 Sr 0.77428795124257 0.57762076700208 0.00000000000000 87.620 38 Sr 0.22571204875743 0.42237923299792 0.00000000000000 87.620 39 Sr 0.27428795124257 0.92237923299792 0.00000000000000 87.620 40 Sr 0.72571204875743 0.07762076700208 0.00000000000000 87.620 41 Sr 0.67477547761716 0.93372459467524 0.67789322800726 87.620 42 Sr 0.32522452238284 0.06627540532476 0.67789322800726 87.620 43 Sr 0.17477547761716 0.56627540532476 0.32210677199274 87.620 44 Sr 0.82522452238284 0.43372459467524 0.32210677199274 87.620 45 Sr 0.32522452238284 0.06627540532476 0.32210677199274 87.620 46 Sr 0.67477547761716 0.93372459467524 0.32210677199274 87.620 47 Sr 0.82522452238284 0.43372459467524 0.67789322800726 87.620 48 Sr 0.17477547761716 0.56627540532476 0.67789322800726 87.620 49 Sr 0.12550339187689 0.86502990018763 0.50000000000000 87.620 50 Sr 0.87449660812311 0.13497009981237 0.50000000000000 87.620 51 Sr 0.62550339187689 0.63497009981237 0.50000000000000 87.620 52 Sr 0.37449660812311 0.36502990018763 0.50000000000000 87.620 53 Sr 0.00000000000000 0.00000000000000 0.81574175781142 87.620 54 Sr 0.50000000000000 0.50000000000000 0.18425824218858 87.620 55 Sr 0.00000000000000 0.00000000000000 0.18425824218858 87.620 56 Sr 0.50000000000000 0.50000000000000 0.81574175781142 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.072454840000002 0.000000000000000 0.000000000000000 b 0.000000000000000 12.655210289999999 0.000000000000000 c 0.000000000000000 0.000000000000000 21.808026200000000 Atomic positions (fractional): 1 As 0.50000000000000 0.00000000000000 0.44162844761525 74.922 > 1 2 As 0.50000000000000 0.00000000000000 0.94162844761525 74.922 > 1 3 As 0.00000000000000 0.50000000000000 0.05837155238475 74.922 > 3 4 As 0.00000000000000 0.50000000000000 0.55837155238475 74.922 > 3 5 As 0.50000000000000 0.00000000000000 0.05837155238475 74.922 > 5 6 As 0.50000000000000 0.00000000000000 0.55837155238475 74.922 > 5 7 As 0.00000000000000 0.50000000000000 0.44162844761525 74.922 > 7 8 As 0.00000000000000 0.50000000000000 0.94162844761525 74.922 > 7 9 As 0.86493820128882 0.88543981274345 0.25000000000000 74.922 > 9 10 As 0.86493820128882 0.88543981274345 0.75000000000000 74.922 > 9 11 As 0.13506179871118 0.11456018725655 0.25000000000000 74.922 > 11 12 As 0.13506179871118 0.11456018725655 0.75000000000000 74.922 > 11 13 As 0.36493820128882 0.61456018725655 0.25000000000000 74.922 > 13 14 As 0.36493820128882 0.61456018725655 0.75000000000000 74.922 > 13 15 As 0.63506179871118 0.38543981274345 0.25000000000000 74.922 > 15 16 As 0.63506179871118 0.38543981274345 0.75000000000000 74.922 > 15 17 As 0.83679751624120 0.17729710729085 0.11695783639052 74.922 > 17 18 As 0.83679751624120 0.17729710729085 0.61695783639052 74.922 > 17 19 As 0.16320248375880 0.82270289270915 0.11695783639052 74.922 > 19 20 As 0.16320248375880 0.82270289270915 0.61695783639052 74.922 > 19 21 As 0.33679751624120 0.32270289270915 0.38304216360948 74.922 > 21 22 As 0.33679751624120 0.32270289270915 0.88304216360948 74.922 > 21 23 As 0.66320248375880 0.67729710729085 0.38304216360948 74.922 > 23 24 As 0.66320248375880 0.67729710729085 0.88304216360948 74.922 > 23 25 As 0.16320248375880 0.82270289270915 0.38304216360948 74.922 > 25 26 As 0.16320248375880 0.82270289270915 0.88304216360948 74.922 > 25 27 As 0.83679751624120 0.17729710729085 0.38304216360948 74.922 > 27 28 As 0.83679751624120 0.17729710729085 0.88304216360948 74.922 > 27 29 As 0.66320248375880 0.67729710729085 0.11695783639052 74.922 > 29 30 As 0.66320248375880 0.67729710729085 0.61695783639052 74.922 > 29 31 As 0.33679751624120 0.32270289270915 0.11695783639052 74.922 > 31 32 As 0.33679751624120 0.32270289270915 0.61695783639052 74.922 > 31 33 As 0.46216462050756 0.90689461186026 0.25000000000000 74.922 > 33 34 As 0.46216462050756 0.90689461186026 0.75000000000000 74.922 > 33 35 As 0.53783537949244 0.09310538813974 0.25000000000000 74.922 > 35 36 As 0.53783537949244 0.09310538813974 0.75000000000000 74.922 > 35 37 As 0.96216462050756 0.59310538813974 0.25000000000000 74.922 > 37 38 As 0.96216462050756 0.59310538813974 0.75000000000000 74.922 > 37 39 As 0.03783537949244 0.40689461186026 0.25000000000000 74.922 > 39 40 As 0.03783537949244 0.40689461186026 0.75000000000000 74.922 > 39 41 As 0.86122983221465 0.85633058964839 0.00000000000000 74.922 > 41 42 As 0.86122983221465 0.85633058964839 0.50000000000000 74.922 > 41 43 As 0.13877016778535 0.14366941035161 0.00000000000000 74.922 > 43 44 As 0.13877016778535 0.14366941035161 0.50000000000000 74.922 > 43 45 As 0.36122983221465 0.64366941035161 0.00000000000000 74.922 > 45 46 As 0.36122983221465 0.64366941035161 0.50000000000000 74.922 > 45 47 As 0.63877016778535 0.35633058964839 0.00000000000000 74.922 > 47 48 As 0.63877016778535 0.35633058964839 0.50000000000000 74.922 > 47 49 Sr 0.60200395451107 0.79318188142645 0.00000000000000 87.620 > 49 50 Sr 0.60200395451107 0.79318188142645 0.50000000000000 87.620 > 49 51 Sr 0.39799604548893 0.20681811857355 0.00000000000000 87.620 > 51 52 Sr 0.39799604548893 0.20681811857355 0.50000000000000 87.620 > 51 53 Sr 0.10200395451107 0.70681811857355 0.00000000000000 87.620 > 53 54 Sr 0.10200395451107 0.70681811857355 0.50000000000000 87.620 > 53 55 Sr 0.89799604548893 0.29318188142645 0.00000000000000 87.620 > 55 56 Sr 0.89799604548893 0.29318188142645 0.50000000000000 87.620 > 55 57 Sr 0.40551541299136 0.76445282855512 0.36247612496080 87.620 > 57 58 Sr 0.40551541299136 0.76445282855512 0.86247612496080 87.620 > 57 59 Sr 0.59448458700864 0.23554717144488 0.36247612496080 87.620 > 59 60 Sr 0.59448458700864 0.23554717144488 0.86247612496080 87.620 > 59 61 Sr 0.90551541299136 0.73554717144488 0.13752387503920 87.620 > 61 62 Sr 0.90551541299136 0.73554717144488 0.63752387503920 87.620 > 61 63 Sr 0.09448458700864 0.26445282855512 0.13752387503920 87.620 > 63 64 Sr 0.09448458700864 0.26445282855512 0.63752387503920 87.620 > 63 65 Sr 0.59448458700864 0.23554717144488 0.13752387503920 87.620 > 65 66 Sr 0.59448458700864 0.23554717144488 0.63752387503920 87.620 > 65 67 Sr 0.40551541299136 0.76445282855512 0.13752387503920 87.620 > 67 68 Sr 0.40551541299136 0.76445282855512 0.63752387503920 87.620 > 67 69 Sr 0.09448458700864 0.26445282855512 0.36247612496080 87.620 > 69 70 Sr 0.09448458700864 0.26445282855512 0.86247612496080 87.620 > 69 71 Sr 0.90551541299136 0.73554717144488 0.36247612496080 87.620 > 71 72 Sr 0.90551541299136 0.73554717144488 0.86247612496080 87.620 > 71 73 Sr 0.77428795124257 0.57762076700208 0.00000000000000 87.620 > 73 74 Sr 0.77428795124257 0.57762076700208 0.50000000000000 87.620 > 73 75 Sr 0.22571204875743 0.42237923299792 0.00000000000000 87.620 > 75 76 Sr 0.22571204875743 0.42237923299792 0.50000000000000 87.620 > 75 77 Sr 0.27428795124257 0.92237923299792 0.00000000000000 87.620 > 77 78 Sr 0.27428795124257 0.92237923299792 0.50000000000000 87.620 > 77 79 Sr 0.72571204875743 0.07762076700208 0.00000000000000 87.620 > 79 80 Sr 0.72571204875743 0.07762076700208 0.50000000000000 87.620 > 79 81 Sr 0.67477547761716 0.93372459467524 0.33894661400363 87.620 > 81 82 Sr 0.67477547761716 0.93372459467524 0.83894661400363 87.620 > 81 83 Sr 0.32522452238284 0.06627540532476 0.33894661400363 87.620 > 83 84 Sr 0.32522452238284 0.06627540532476 0.83894661400363 87.620 > 83 85 Sr 0.17477547761716 0.56627540532476 0.16105338599637 87.620 > 85 86 Sr 0.17477547761716 0.56627540532476 0.66105338599637 87.620 > 85 87 Sr 0.82522452238284 0.43372459467524 0.16105338599637 87.620 > 87 88 Sr 0.82522452238284 0.43372459467524 0.66105338599637 87.620 > 87 89 Sr 0.32522452238284 0.06627540532476 0.16105338599637 87.620 > 89 90 Sr 0.32522452238284 0.06627540532476 0.66105338599637 87.620 > 89 91 Sr 0.67477547761716 0.93372459467524 0.16105338599637 87.620 > 91 92 Sr 0.67477547761716 0.93372459467524 0.66105338599637 87.620 > 91 93 Sr 0.82522452238284 0.43372459467524 0.33894661400363 87.620 > 93 94 Sr 0.82522452238284 0.43372459467524 0.83894661400363 87.620 > 93 95 Sr 0.17477547761716 0.56627540532476 0.33894661400363 87.620 > 95 96 Sr 0.17477547761716 0.56627540532476 0.83894661400363 87.620 > 95 97 Sr 0.12550339187689 0.86502990018763 0.25000000000000 87.620 > 97 98 Sr 0.12550339187689 0.86502990018763 0.75000000000000 87.620 > 97 99 Sr 0.87449660812311 0.13497009981237 0.25000000000000 87.620 > 99 100 Sr 0.87449660812311 0.13497009981237 0.75000000000000 87.620 > 99 101 Sr 0.62550339187689 0.63497009981237 0.25000000000000 87.620 > 101 102 Sr 0.62550339187689 0.63497009981237 0.75000000000000 87.620 > 101 103 Sr 0.37449660812311 0.36502990018763 0.25000000000000 87.620 > 103 104 Sr 0.37449660812311 0.36502990018763 0.75000000000000 87.620 > 103 105 Sr 0.00000000000000 0.00000000000000 0.40787087890571 87.620 > 105 106 Sr 0.00000000000000 0.00000000000000 0.90787087890571 87.620 > 105 107 Sr 0.50000000000000 0.50000000000000 0.09212912109429 87.620 > 107 108 Sr 0.50000000000000 0.50000000000000 0.59212912109429 87.620 > 107 109 Sr 0.00000000000000 0.00000000000000 0.09212912109429 87.620 > 109 110 Sr 0.00000000000000 0.00000000000000 0.59212912109429 87.620 > 109 111 Sr 0.50000000000000 0.50000000000000 0.40787087890571 87.620 > 111 112 Sr 0.50000000000000 0.50000000000000 0.90787087890571 87.620 > 111 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.6119244 0.0000000 0.0000000 0.0000000 9.3844632 0.0000000 0.0000000 0.0000000 9.7959368 -------------------------- Born effective charges -------------------------- 1 As -2.4884298 0.0671835 0.0000000 -0.0029503 -2.2942904 0.0000000 0.0000000 0.0000000 -2.3909275 2 As -2.4884298 -0.0671835 0.0000000 0.0029503 -2.2942904 0.0000000 0.0000000 0.0000000 -2.3909275 3 As -2.4884298 0.0671835 0.0000000 -0.0029503 -2.2942904 0.0000000 0.0000000 0.0000000 -2.3909275 4 As -2.4884298 -0.0671835 0.0000000 0.0029503 -2.2942904 0.0000000 0.0000000 0.0000000 -2.3909275 5 As -3.3121058 0.3986618 0.0000000 0.4909455 -3.3632435 0.0000000 0.0000000 0.0000000 -3.7992478 6 As -3.3121058 0.3986618 0.0000000 0.4909455 -3.3632435 0.0000000 0.0000000 0.0000000 -3.7992478 7 As -3.3121058 -0.3986618 0.0000000 -0.4909455 -3.3632435 0.0000000 0.0000000 0.0000000 -3.7992478 8 As -3.3121058 -0.3986618 0.0000000 -0.4909455 -3.3632435 0.0000000 0.0000000 0.0000000 -3.7992478 9 As -3.3410718 0.0089284 0.1528907 -0.0827029 -3.1332790 -0.1251191 -0.0299894 0.0436737 -3.1546511 10 As -3.3410718 0.0089284 -0.1528907 -0.0827029 -3.1332790 0.1251191 0.0299894 -0.0436737 -3.1546511 11 As -3.3410718 -0.0089284 -0.1528907 0.0827029 -3.1332790 -0.1251191 0.0299894 0.0436737 -3.1546511 12 As -3.3410718 -0.0089284 0.1528907 0.0827029 -3.1332790 0.1251191 -0.0299894 -0.0436737 -3.1546511 13 As -3.3410718 0.0089284 0.1528907 -0.0827029 -3.1332790 -0.1251191 -0.0299894 0.0436737 -3.1546511 14 As -3.3410718 0.0089284 -0.1528907 -0.0827029 -3.1332790 0.1251191 0.0299894 -0.0436737 -3.1546511 15 As -3.3410718 -0.0089284 -0.1528907 0.0827029 -3.1332790 -0.1251191 0.0299894 0.0436737 -3.1546511 16 As -3.3410718 -0.0089284 0.1528907 0.0827029 -3.1332790 0.1251191 -0.0299894 -0.0436737 -3.1546511 17 As -2.3199255 0.2892632 0.0000000 0.4784547 -1.7043794 0.0000000 0.0000000 0.0000000 -3.0588781 18 As -2.3199255 0.2892632 0.0000000 0.4784547 -1.7043794 0.0000000 0.0000000 0.0000000 -3.0588781 19 As -2.3199255 -0.2892632 0.0000000 -0.4784547 -1.7043794 0.0000000 0.0000000 0.0000000 -3.0588781 20 As -2.3199255 -0.2892632 0.0000000 -0.4784547 -1.7043794 0.0000000 0.0000000 0.0000000 -3.0588781 21 As -3.3239870 0.1385491 0.0000000 0.0766710 -3.3951373 0.0000000 0.0000000 0.0000000 -3.3393492 22 As -3.3239870 0.1385491 0.0000000 0.0766710 -3.3951373 0.0000000 0.0000000 0.0000000 -3.3393492 23 As -3.3239870 -0.1385491 0.0000000 -0.0766710 -3.3951373 0.0000000 0.0000000 0.0000000 -3.3393492 24 As -3.3239870 -0.1385491 0.0000000 -0.0766710 -3.3951373 0.0000000 0.0000000 0.0000000 -3.3393492 25 Sr 2.2775628 0.2228517 0.0000000 0.1721961 1.9672646 0.0000000 0.0000000 0.0000000 1.8586739 26 Sr 2.2775628 0.2228517 0.0000000 0.1721961 1.9672646 0.0000000 0.0000000 0.0000000 1.8586739 27 Sr 2.2775628 -0.2228517 0.0000000 -0.1721961 1.9672646 0.0000000 0.0000000 0.0000000 1.8586739 28 Sr 2.2775628 -0.2228517 0.0000000 -0.1721961 1.9672646 0.0000000 0.0000000 0.0000000 1.8586739 29 Sr 2.3353595 -0.0384869 -0.2164093 -0.0804601 1.9521138 -0.4945934 -0.0794196 0.0777347 2.7071232 30 Sr 2.3353595 -0.0384869 0.2164093 -0.0804601 1.9521138 0.4945934 0.0794196 -0.0777347 2.7071232 31 Sr 2.3353595 0.0384869 0.2164093 0.0804601 1.9521138 -0.4945934 0.0794196 0.0777347 2.7071232 32 Sr 2.3353595 0.0384869 -0.2164093 0.0804601 1.9521138 0.4945934 -0.0794196 -0.0777347 2.7071232 33 Sr 2.3353595 -0.0384869 -0.2164093 -0.0804601 1.9521138 -0.4945934 -0.0794196 0.0777347 2.7071232 34 Sr 2.3353595 -0.0384869 0.2164093 -0.0804601 1.9521138 0.4945934 0.0794196 -0.0777347 2.7071232 35 Sr 2.3353595 0.0384869 0.2164093 0.0804601 1.9521138 -0.4945934 0.0794196 0.0777347 2.7071232 36 Sr 2.3353595 0.0384869 -0.2164093 0.0804601 1.9521138 0.4945934 -0.0794196 -0.0777347 2.7071232 37 Sr 2.1530722 0.0425954 0.0000000 0.0855743 2.3497603 0.0000000 0.0000000 0.0000000 1.6344085 38 Sr 2.1530722 0.0425954 0.0000000 0.0855743 2.3497603 0.0000000 0.0000000 0.0000000 1.6344085 39 Sr 2.1530722 -0.0425954 0.0000000 -0.0855743 2.3497603 0.0000000 0.0000000 0.0000000 1.6344085 40 Sr 2.1530722 -0.0425954 0.0000000 -0.0855743 2.3497603 0.0000000 0.0000000 0.0000000 1.6344085 41 Sr 2.3929574 -0.1826288 0.0709596 -0.3530729 2.0116373 -0.0535001 -0.2779849 -0.0020295 2.5569839 42 Sr 2.3929574 -0.1826288 -0.0709596 -0.3530729 2.0116373 0.0535001 0.2779849 0.0020295 2.5569839 43 Sr 2.3929574 0.1826288 -0.0709596 0.3530729 2.0116373 -0.0535001 0.2779849 -0.0020295 2.5569839 44 Sr 2.3929574 0.1826288 0.0709596 0.3530729 2.0116373 0.0535001 -0.2779849 0.0020295 2.5569839 45 Sr 2.3929574 -0.1826288 0.0709596 -0.3530729 2.0116373 -0.0535001 -0.2779849 -0.0020295 2.5569839 46 Sr 2.3929574 -0.1826288 -0.0709596 -0.3530729 2.0116373 0.0535001 0.2779849 0.0020295 2.5569839 47 Sr 2.3929574 0.1826288 -0.0709596 0.3530729 2.0116373 -0.0535001 0.2779849 -0.0020295 2.5569839 48 Sr 2.3929574 0.1826288 0.0709596 0.3530729 2.0116373 0.0535001 -0.2779849 0.0020295 2.5569839 49 Sr 2.3130748 -0.0376369 0.0000000 0.1939151 2.3922457 0.0000000 0.0000000 0.0000000 2.6544002 50 Sr 2.3130748 -0.0376369 0.0000000 0.1939151 2.3922457 0.0000000 0.0000000 0.0000000 2.6544002 51 Sr 2.3130748 0.0376369 0.0000000 -0.1939151 2.3922457 0.0000000 0.0000000 0.0000000 2.6544002 52 Sr 2.3130748 0.0376369 0.0000000 -0.1939151 2.3922457 0.0000000 0.0000000 0.0000000 2.6544002 53 Sr 1.9262482 -0.2156147 0.0000000 -0.1942977 2.3868358 0.0000000 0.0000000 0.0000000 2.2220082 54 Sr 1.9262482 0.2156147 0.0000000 0.1942977 2.3868358 0.0000000 0.0000000 0.0000000 2.2220082 55 Sr 1.9262482 -0.2156147 0.0000000 -0.1942977 2.3868358 0.0000000 0.0000000 0.0000000 2.2220082 56 Sr 1.9262482 0.2156147 0.0000000 0.1942977 2.3868358 0.0000000 0.0000000 0.0000000 2.2220082 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 4 5 ] 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: 0.35, Number of G-points: 299, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/27) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 27 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 0.803 ( 0.000 0.000 0.000) 0.000 0.905 ( 0.000 0.000 0.000) 0.000 1.238 ( 0.000 0.000 0.000) 0.000 1.314 ( 0.000 0.000 0.000) 0.000 1.388 ( 0.000 0.000 0.000) 0.000 1.425 ( 0.000 0.000 0.000) 0.000 1.457 ( 0.000 0.000 0.000) 0.000 1.470 ( 0.000 0.000 0.000) 0.000 1.481 ( 0.000 0.000 0.000) 0.000 1.487 ( 0.000 0.000 0.000) 0.000 1.566 ( 0.000 0.000 0.000) 0.000 1.575 ( 0.000 0.000 0.000) 0.000 1.577 ( 0.000 0.000 0.000) 0.000 1.667 ( 0.000 0.000 0.000) 0.000 1.674 ( 0.000 0.000 0.000) 0.000 1.702 ( 0.000 0.000 0.000) 0.000 1.740 ( 0.000 0.000 0.000) 0.000 1.768 ( 0.000 0.000 0.000) 0.000 1.795 ( 0.000 0.000 0.000) 0.000 1.815 ( 0.000 0.000 0.000) 0.000 1.857 ( 0.000 0.000 0.000) 0.000 1.893 ( 0.000 0.000 0.000) 0.000 1.948 ( 0.000 0.000 0.000) 0.000 1.970 ( 0.000 0.000 0.000) 0.000 1.979 ( 0.000 0.000 0.000) 0.000 1.987 ( 0.000 0.000 0.000) 0.000 2.066 ( 0.000 0.000 0.000) 0.000 2.076 ( 0.000 0.000 0.000) 0.000 2.077 ( 0.000 0.000 0.000) 0.000 2.081 ( 0.000 0.000 0.000) 0.000 2.106 ( 0.000 0.000 0.000) 0.000 2.197 ( 0.000 0.000 0.000) 0.000 2.211 ( 0.000 0.000 0.000) 0.000 2.274 ( 0.000 0.000 0.000) 0.000 2.288 ( 0.000 0.000 0.000) 0.000 2.289 ( 0.000 0.000 0.000) 0.000 2.332 ( 0.000 0.000 0.000) 0.000 2.393 ( 0.000 0.000 0.000) 0.000 2.406 ( 0.000 0.000 0.000) 0.000 2.435 ( 0.000 0.000 0.000) 0.000 2.444 ( 0.000 0.000 0.000) 0.000 2.472 ( 0.000 0.000 0.000) 0.000 2.491 ( 0.000 0.000 0.000) 0.000 2.506 ( 0.000 0.000 0.000) 0.000 2.513 ( 0.000 0.000 0.000) 0.000 2.564 ( 0.000 0.000 0.000) 0.000 2.569 ( 0.000 0.000 0.000) 0.000 2.591 ( 0.000 0.000 0.000) 0.000 2.666 ( 0.000 0.000 0.000) 0.000 2.672 ( 0.000 0.000 0.000) 0.000 2.741 ( 0.000 0.000 0.000) 0.000 2.746 ( 0.000 0.000 0.000) 0.000 2.763 ( 0.000 0.000 0.000) 0.000 2.774 ( 0.000 0.000 0.000) 0.000 2.796 ( 0.000 0.000 0.000) 0.000 2.797 ( 0.000 0.000 0.000) 0.000 2.832 ( 0.000 0.000 0.000) 0.000 2.841 ( 0.000 0.000 0.000) 0.000 2.947 ( 0.000 0.000 0.000) 0.000 2.951 ( 0.000 0.000 0.000) 0.000 2.966 ( 0.000 0.000 0.000) 0.000 2.966 ( 0.000 0.000 0.000) 0.000 2.988 ( 0.000 0.000 0.000) 0.000 2.991 ( 0.000 0.000 0.000) 0.000 3.023 ( 0.000 0.000 0.000) 0.000 3.023 ( 0.000 0.000 0.000) 0.000 3.098 ( 0.000 0.000 0.000) 0.000 3.103 ( 0.000 0.000 0.000) 0.000 3.105 ( 0.000 0.000 0.000) 0.000 3.118 ( 0.000 0.000 0.000) 0.000 3.124 ( 0.000 0.000 0.000) 0.000 3.129 ( 0.000 0.000 0.000) 0.000 3.185 ( 0.000 0.000 0.000) 0.000 3.195 ( 0.000 0.000 0.000) 0.000 3.202 ( 0.000 0.000 0.000) 0.000 3.243 ( 0.000 0.000 0.000) 0.000 3.256 ( 0.000 0.000 0.000) 0.000 3.266 ( 0.000 0.000 0.000) 0.000 3.276 ( 0.000 0.000 0.000) 0.000 3.279 ( 0.000 0.000 0.000) 0.000 3.346 ( 0.000 0.000 0.000) 0.000 3.365 ( 0.000 0.000 0.000) 0.000 3.373 ( 0.000 0.000 0.000) 0.000 3.376 ( 0.000 0.000 0.000) 0.000 3.380 ( 0.000 0.000 0.000) 0.000 3.409 ( 0.000 0.000 0.000) 0.000 3.421 ( 0.000 0.000 0.000) 0.000 3.449 ( 0.000 0.000 0.000) 0.000 3.452 ( 0.000 0.000 0.000) 0.000 3.471 ( 0.000 0.000 0.000) 0.000 3.486 ( 0.000 0.000 0.000) 0.000 3.532 ( 0.000 0.000 0.000) 0.000 3.578 ( 0.000 0.000 0.000) 0.000 3.644 ( 0.000 0.000 0.000) 0.000 3.648 ( 0.000 0.000 0.000) 0.000 3.664 ( 0.000 0.000 0.000) 0.000 3.678 ( 0.000 0.000 0.000) 0.000 3.685 ( 0.000 0.000 0.000) 0.000 3.712 ( 0.000 0.000 0.000) 0.000 3.722 ( 0.000 0.000 0.000) 0.000 3.723 ( 0.000 0.000 0.000) 0.000 3.731 ( 0.000 0.000 0.000) 0.000 3.742 ( 0.000 0.000 0.000) 0.000 3.783 ( 0.000 0.000 0.000) 0.000 3.838 ( 0.000 0.000 0.000) 0.000 3.852 ( 0.000 0.000 0.000) 0.000 3.954 ( 0.000 0.000 0.000) 0.000 3.972 ( 0.000 0.000 0.000) 0.000 3.983 ( 0.000 0.000 0.000) 0.000 3.988 ( 0.000 0.000 0.000) 0.000 3.993 ( 0.000 0.000 0.000) 0.000 4.035 ( 0.000 0.000 0.000) 0.000 4.050 ( 0.000 0.000 0.000) 0.000 4.066 ( 0.000 0.000 0.000) 0.000 4.075 ( 0.000 0.000 0.000) 0.000 4.114 ( 0.000 0.000 0.000) 0.000 4.218 ( 0.000 0.000 0.000) 0.000 4.219 ( 0.000 0.000 0.000) 0.000 4.221 ( 0.000 0.000 0.000) 0.000 4.293 ( 0.000 0.000 0.000) 0.000 4.315 ( 0.000 0.000 0.000) 0.000 4.327 ( 0.000 0.000 0.000) 0.000 4.333 ( 0.000 0.000 0.000) 0.000 4.371 ( 0.000 0.000 0.000) 0.000 4.371 ( 0.000 0.000 0.000) 0.000 4.379 ( 0.000 0.000 0.000) 0.000 4.421 ( 0.000 0.000 0.000) 0.000 4.423 ( 0.000 0.000 0.000) 0.000 4.437 ( 0.000 0.000 0.000) 0.000 4.462 ( 0.000 0.000 0.000) 0.000 4.470 ( 0.000 0.000 0.000) 0.000 4.477 ( 0.000 0.000 0.000) 0.000 4.547 ( 0.000 0.000 0.000) 0.000 4.602 ( 0.000 0.000 0.000) 0.000 4.617 ( 0.000 0.000 0.000) 0.000 4.648 ( 0.000 0.000 0.000) 0.000 4.657 ( 0.000 0.000 0.000) 0.000 4.718 ( 0.000 0.000 0.000) 0.000 4.731 ( 0.000 0.000 0.000) 0.000 4.752 ( 0.000 0.000 0.000) 0.000 4.867 ( 0.000 0.000 0.000) 0.000 4.882 ( 0.000 0.000 0.000) 0.000 4.895 ( 0.000 0.000 0.000) 0.000 4.908 ( 0.000 0.000 0.000) 0.000 4.939 ( 0.000 0.000 0.000) 0.000 4.956 ( 0.000 0.000 0.000) 0.000 5.093 ( 0.000 0.000 0.000) 0.000 5.094 ( 0.000 0.000 0.000) 0.000 5.249 ( 0.000 0.000 0.000) 0.000 5.304 ( 0.000 0.000 0.000) 0.000 5.311 ( 0.000 0.000 0.000) 0.000 5.347 ( 0.000 0.000 0.000) 0.000 5.369 ( 0.000 0.000 0.000) 0.000 5.419 ( 0.000 0.000 0.000) 0.000 5.543 ( 0.000 0.000 0.000) 0.000 5.546 ( 0.000 0.000 0.000) 0.000 5.714 ( 0.000 0.000 0.000) 0.000 5.779 ( 0.000 0.000 0.000) 0.000 5.784 ( 0.000 0.000 0.000) 0.000 5.785 ( 0.000 0.000 0.000) 0.000 5.786 ( 0.000 0.000 0.000) 0.000 6.488 ( 0.000 0.000 0.000) 0.000 6.493 ( 0.000 0.000 0.000) 0.000 6.576 ( 0.000 0.000 0.000) 0.000 6.608 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/27) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.467 ( 21.618 0.000 0.000) 21.618 0.482 ( 22.402 0.000 0.000) 22.402 0.747 ( 33.065 0.000 0.000) 33.065 0.882 ( 6.743 0.000 0.000) 6.743 0.930 ( 1.821 0.000 0.000) 1.821 1.192 ( -4.568 0.000 0.000) 4.568 1.251 ( -12.044 0.000 0.000) 12.044 1.319 ( -8.277 0.000 0.000) 8.277 1.337 ( -11.335 0.000 0.000) 11.335 1.341 ( -7.286 0.000 0.000) 7.286 1.367 ( 3.892 0.000 0.000) 3.892 1.414 ( -0.117 0.000 0.000) 0.117 1.510 ( -7.223 0.000 0.000) 7.223 1.536 ( -2.692 0.000 0.000) 2.692 1.562 ( -4.646 0.000 0.000) 4.646 1.566 ( 4.685 0.000 0.000) 4.685 1.623 ( -6.013 0.000 0.000) 6.013 1.675 ( 1.649 0.000 0.000) 1.649 1.707 ( 4.272 0.000 0.000) 4.272 1.743 ( -0.898 0.000 0.000) 0.898 1.755 ( -2.109 0.000 0.000) 2.109 1.812 ( -6.531 0.000 0.000) 6.531 1.814 ( 3.587 0.000 0.000) 3.587 1.838 ( 1.886 0.000 0.000) 1.886 1.881 ( -3.591 0.000 0.000) 3.591 1.903 ( -7.994 0.000 0.000) 7.994 1.983 ( -1.611 0.000 0.000) 1.611 1.997 ( 0.485 0.000 0.000) 0.485 2.009 ( -0.900 0.000 0.000) 0.900 2.061 ( 1.370 0.000 0.000) 1.370 2.064 ( 1.820 0.000 0.000) 1.820 2.085 ( 7.327 0.000 0.000) 7.327 2.117 ( -0.301 0.000 0.000) 0.301 2.131 ( -3.140 0.000 0.000) 3.140 2.182 ( -1.596 0.000 0.000) 1.596 2.202 ( 6.813 0.000 0.000) 6.813 2.219 ( -4.347 0.000 0.000) 4.347 2.242 ( -0.736 0.000 0.000) 0.736 2.298 ( -2.124 0.000 0.000) 2.124 2.323 ( -6.611 0.000 0.000) 6.611 2.389 ( -4.724 0.000 0.000) 4.724 2.405 ( 5.724 0.000 0.000) 5.724 2.439 ( -1.340 0.000 0.000) 1.340 2.454 ( 4.622 0.000 0.000) 4.622 2.481 ( 2.997 0.000 0.000) 2.997 2.514 ( -2.997 0.000 0.000) 2.997 2.554 ( 2.116 0.000 0.000) 2.116 2.593 ( -4.020 0.000 0.000) 4.020 2.599 ( 0.173 0.000 0.000) 0.173 2.599 ( 3.684 0.000 0.000) 3.684 2.630 ( 3.688 0.000 0.000) 3.688 2.670 ( 2.083 0.000 0.000) 2.083 2.673 ( 0.268 0.000 0.000) 0.268 2.698 ( -6.835 0.000 0.000) 6.835 2.709 ( 0.998 0.000 0.000) 0.998 2.744 ( -1.112 0.000 0.000) 1.112 2.760 ( 1.775 0.000 0.000) 1.775 2.791 ( -6.710 0.000 0.000) 6.710 2.814 ( -1.292 0.000 0.000) 1.292 2.827 ( 0.975 0.000 0.000) 0.975 2.829 ( 0.822 0.000 0.000) 0.822 2.856 ( -2.718 0.000 0.000) 2.718 2.895 ( 5.604 0.000 0.000) 5.604 2.915 ( 5.914 0.000 0.000) 5.914 2.931 ( -5.473 0.000 0.000) 5.473 2.958 ( 0.115 0.000 0.000) 0.115 2.976 ( 1.904 0.000 0.000) 1.904 3.052 ( -2.709 0.000 0.000) 2.709 3.070 ( 1.346 0.000 0.000) 1.346 3.091 ( -1.233 0.000 0.000) 1.233 3.094 ( -0.516 0.000 0.000) 0.516 3.129 ( -1.244 0.000 0.000) 1.244 3.141 ( 4.831 0.000 0.000) 4.831 3.172 ( -2.586 0.000 0.000) 2.586 3.178 ( -2.017 0.000 0.000) 2.017 3.190 ( 6.665 0.000 0.000) 6.665 3.246 ( -7.880 0.000 0.000) 7.880 3.246 ( -1.960 0.000 0.000) 1.960 3.250 ( 4.482 0.000 0.000) 4.482 3.283 ( -2.966 0.000 0.000) 2.966 3.300 ( -0.697 0.000 0.000) 0.697 3.316 ( 5.446 0.000 0.000) 5.446 3.333 ( -0.867 0.000 0.000) 0.867 3.335 ( 3.802 0.000 0.000) 3.802 3.336 ( 1.156 0.000 0.000) 1.156 3.357 ( -0.240 0.000 0.000) 0.240 3.379 ( 3.757 0.000 0.000) 3.757 3.419 ( 0.666 0.000 0.000) 0.666 3.440 ( 2.858 0.000 0.000) 2.858 3.445 ( 5.828 0.000 0.000) 5.828 3.486 ( 1.778 0.000 0.000) 1.778 3.493 ( 2.623 0.000 0.000) 2.623 3.563 ( 3.689 0.000 0.000) 3.689 3.577 ( 4.484 0.000 0.000) 4.484 3.585 ( 6.478 0.000 0.000) 6.478 3.609 ( -6.039 0.000 0.000) 6.039 3.622 ( -2.892 0.000 0.000) 2.892 3.639 ( -0.165 0.000 0.000) 0.165 3.655 ( -1.524 0.000 0.000) 1.524 3.663 ( 0.015 0.000 0.000) 0.015 3.684 ( -2.199 0.000 0.000) 2.199 3.684 ( -0.206 0.000 0.000) 0.206 3.721 ( 0.334 0.000 0.000) 0.334 3.733 ( 0.473 0.000 0.000) 0.473 3.747 ( -1.807 0.000 0.000) 1.807 3.786 ( -3.416 0.000 0.000) 3.416 3.802 ( 2.188 0.000 0.000) 2.188 3.874 ( 1.775 0.000 0.000) 1.775 3.912 ( 0.752 0.000 0.000) 0.752 3.934 ( -4.600 0.000 0.000) 4.600 3.949 ( -0.908 0.000 0.000) 0.908 3.974 ( -3.241 0.000 0.000) 3.241 3.976 ( -5.544 0.000 0.000) 5.544 4.010 ( 1.630 0.000 0.000) 1.630 4.013 ( 2.271 0.000 0.000) 2.271 4.049 ( 1.862 0.000 0.000) 1.862 4.082 ( 0.423 0.000 0.000) 0.423 4.083 ( -1.163 0.000 0.000) 1.163 4.127 ( 4.063 0.000 0.000) 4.063 4.205 ( -0.499 0.000 0.000) 0.499 4.239 ( 1.827 0.000 0.000) 1.827 4.255 ( 1.435 0.000 0.000) 1.435 4.260 ( -3.548 0.000 0.000) 3.548 4.270 ( -2.759 0.000 0.000) 2.759 4.324 ( 0.049 0.000 0.000) 0.049 4.352 ( -2.837 0.000 0.000) 2.837 4.366 ( -1.006 0.000 0.000) 1.006 4.377 ( -2.025 0.000 0.000) 2.025 4.401 ( 0.721 0.000 0.000) 0.721 4.413 ( 2.890 0.000 0.000) 2.890 4.441 ( 1.270 0.000 0.000) 1.270 4.442 ( -0.610 0.000 0.000) 0.610 4.447 ( 0.748 0.000 0.000) 0.748 4.465 ( -1.033 0.000 0.000) 1.033 4.481 ( 1.575 0.000 0.000) 1.575 4.526 ( -2.381 0.000 0.000) 2.381 4.593 ( -2.114 0.000 0.000) 2.114 4.652 ( 2.586 0.000 0.000) 2.586 4.677 ( 4.957 0.000 0.000) 4.957 4.678 ( 2.371 0.000 0.000) 2.371 4.758 ( 1.487 0.000 0.000) 1.487 4.825 ( 4.056 0.000 0.000) 4.056 4.843 ( -3.508 0.000 0.000) 3.508 4.862 ( 2.651 0.000 0.000) 2.651 4.909 ( 0.581 0.000 0.000) 0.581 4.917 ( 1.226 0.000 0.000) 1.226 4.943 ( 0.299 0.000 0.000) 0.299 4.951 ( 0.077 0.000 0.000) 0.077 5.000 ( -6.983 0.000 0.000) 6.983 5.025 ( -5.287 0.000 0.000) 5.287 5.159 ( -1.963 0.000 0.000) 1.963 5.186 ( -4.118 0.000 0.000) 4.118 5.332 ( -0.859 0.000 0.000) 0.859 5.343 ( -0.988 0.000 0.000) 0.988 5.367 ( 3.682 0.000 0.000) 3.682 5.435 ( 0.747 0.000 0.000) 0.747 5.439 ( 5.417 0.000 0.000) 5.417 5.615 ( 5.793 0.000 0.000) 5.793 5.671 ( -3.943 0.000 0.000) 3.943 5.779 ( 0.014 0.000 0.000) 0.014 5.782 ( -0.133 0.000 0.000) 0.133 5.786 ( 0.051 0.000 0.000) 0.051 5.787 ( 0.057 0.000 0.000) 0.057 5.868 ( -4.441 0.000 0.000) 4.441 6.489 ( 0.063 0.000 0.000) 0.063 6.492 ( -0.053 0.000 0.000) 0.053 6.580 ( 0.385 0.000 0.000) 0.385 6.603 ( -0.469 0.000 0.000) 0.469 ======================= Grid point 2 (3/27) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( -13.367 0.000 0.000) 13.367 0.855 ( 13.367 0.000 0.000) 13.367 0.897 ( -15.182 0.000 0.000) 15.182 0.897 ( 15.182 0.000 0.000) 15.182 1.075 ( -4.349 0.000 0.000) 4.349 1.075 ( 4.349 0.000 0.000) 4.349 1.189 ( -1.623 0.000 0.000) 1.623 1.189 ( 1.623 0.000 0.000) 1.623 1.212 ( -7.184 0.000 0.000) 7.184 1.212 ( 7.184 0.000 0.000) 7.184 1.404 ( -0.287 0.000 0.000) 0.287 1.404 ( 0.287 0.000 0.000) 0.287 1.502 ( -5.136 0.000 0.000) 5.136 1.502 ( 5.136 0.000 0.000) 5.136 1.550 ( -2.443 0.000 0.000) 2.443 1.550 ( 2.443 0.000 0.000) 2.443 1.658 ( -3.967 0.000 0.000) 3.967 1.658 ( 3.967 0.000 0.000) 3.967 1.671 ( -4.076 0.000 0.000) 4.076 1.671 ( 4.076 0.000 0.000) 4.076 1.736 ( -3.399 0.000 0.000) 3.399 1.736 ( 3.399 0.000 0.000) 3.399 1.829 ( -0.252 0.000 0.000) 0.252 1.829 ( 0.252 0.000 0.000) 0.252 1.852 ( -0.313 0.000 0.000) 0.313 1.852 ( 0.313 0.000 0.000) 0.313 1.981 ( -1.510 0.000 0.000) 1.510 1.981 ( 1.510 0.000 0.000) 1.510 2.034 ( -0.781 0.000 0.000) 0.781 2.034 ( 0.781 0.000 0.000) 0.781 2.080 ( -4.572 0.000 0.000) 4.572 2.080 ( 4.572 0.000 0.000) 4.572 2.143 ( -4.670 0.000 0.000) 4.670 2.143 ( 4.670 0.000 0.000) 4.670 2.167 ( -3.823 0.000 0.000) 3.823 2.167 ( 3.823 0.000 0.000) 3.823 2.192 ( -1.832 0.000 0.000) 1.832 2.192 ( 1.832 0.000 0.000) 1.832 2.318 ( -1.263 0.000 0.000) 1.263 2.318 ( 1.263 0.000 0.000) 1.263 2.362 ( -8.456 0.000 0.000) 8.456 2.362 ( 8.456 0.000 0.000) 8.456 2.492 ( -7.573 0.000 0.000) 7.573 2.492 ( 7.573 0.000 0.000) 7.573 2.514 ( -2.057 0.000 0.000) 2.057 2.514 ( 2.057 0.000 0.000) 2.057 2.555 ( -0.822 0.000 0.000) 0.822 2.555 ( 0.822 0.000 0.000) 0.822 2.637 ( -0.450 0.000 0.000) 0.450 2.637 ( 0.450 0.000 0.000) 0.450 2.649 ( -0.574 0.000 0.000) 0.574 2.649 ( 0.574 0.000 0.000) 0.574 2.666 ( -4.528 0.000 0.000) 4.528 2.666 ( 4.528 0.000 0.000) 4.528 2.716 ( -1.820 0.000 0.000) 1.820 2.716 ( 1.820 0.000 0.000) 1.820 2.749 ( -0.153 0.000 0.000) 0.153 2.749 ( 0.153 0.000 0.000) 0.153 2.821 ( -1.633 0.000 0.000) 1.633 2.821 ( 1.633 0.000 0.000) 1.633 2.845 ( -0.073 0.000 0.000) 0.073 2.845 ( 0.073 0.000 0.000) 0.073 2.890 ( -6.495 0.000 0.000) 6.495 2.890 ( 6.495 0.000 0.000) 6.495 3.015 ( -0.779 0.000 0.000) 0.779 3.015 ( 0.779 0.000 0.000) 0.779 3.064 ( -4.372 0.000 0.000) 4.372 3.064 ( -1.024 0.000 0.000) 1.024 3.064 ( 1.024 0.000 0.000) 1.024 3.064 ( 4.372 0.000 0.000) 4.372 3.072 ( -4.263 0.000 0.000) 4.263 3.072 ( 4.263 0.000 0.000) 4.263 3.159 ( -1.936 0.000 0.000) 1.936 3.159 ( 1.936 0.000 0.000) 1.936 3.170 ( -6.195 0.000 0.000) 6.195 3.170 ( 6.195 0.000 0.000) 6.195 3.210 ( -2.405 0.000 0.000) 2.405 3.210 ( 2.405 0.000 0.000) 2.405 3.276 ( -0.219 0.000 0.000) 0.219 3.276 ( 0.219 0.000 0.000) 0.219 3.317 ( -1.489 0.000 0.000) 1.489 3.317 ( 1.489 0.000 0.000) 1.489 3.350 ( -0.110 0.000 0.000) 0.110 3.350 ( 0.110 0.000 0.000) 0.110 3.389 ( -0.736 0.000 0.000) 0.736 3.389 ( 0.736 0.000 0.000) 0.736 3.453 ( -3.494 0.000 0.000) 3.494 3.453 ( 3.494 0.000 0.000) 3.494 3.474 ( -3.449 0.000 0.000) 3.449 3.474 ( 3.449 0.000 0.000) 3.449 3.522 ( -0.132 0.000 0.000) 0.132 3.522 ( 0.132 0.000 0.000) 0.132 3.550 ( -2.953 0.000 0.000) 2.953 3.550 ( 2.953 0.000 0.000) 2.953 3.615 ( -1.242 0.000 0.000) 1.242 3.615 ( 1.242 0.000 0.000) 1.242 3.634 ( -0.875 0.000 0.000) 0.875 3.634 ( 0.875 0.000 0.000) 0.875 3.650 ( -1.064 0.000 0.000) 1.064 3.650 ( 1.064 0.000 0.000) 1.064 3.671 ( -0.724 0.000 0.000) 0.724 3.671 ( 0.724 0.000 0.000) 0.724 3.733 ( -0.886 0.000 0.000) 0.886 3.733 ( 0.886 0.000 0.000) 0.886 3.786 ( -5.499 0.000 0.000) 5.499 3.786 ( 5.499 0.000 0.000) 5.499 3.817 ( -3.877 0.000 0.000) 3.877 3.817 ( 3.877 0.000 0.000) 3.877 3.881 ( -0.347 0.000 0.000) 0.347 3.881 ( 0.347 0.000 0.000) 0.347 3.913 ( -2.466 0.000 0.000) 2.466 3.913 ( 2.466 0.000 0.000) 2.466 4.010 ( -4.058 0.000 0.000) 4.058 4.010 ( 4.058 0.000 0.000) 4.058 4.063 ( -0.351 0.000 0.000) 0.351 4.063 ( 0.351 0.000 0.000) 0.351 4.065 ( -2.079 0.000 0.000) 2.079 4.065 ( 2.079 0.000 0.000) 2.079 4.209 ( -1.636 0.000 0.000) 1.636 4.209 ( 1.636 0.000 0.000) 1.636 4.224 ( -2.026 0.000 0.000) 2.026 4.224 ( 2.026 0.000 0.000) 2.026 4.274 ( -0.197 0.000 0.000) 0.197 4.274 ( 0.197 0.000 0.000) 0.197 4.299 ( -0.172 0.000 0.000) 0.172 4.299 ( 0.172 0.000 0.000) 0.172 4.335 ( -0.919 0.000 0.000) 0.919 4.335 ( 0.919 0.000 0.000) 0.919 4.444 ( -0.341 0.000 0.000) 0.341 4.444 ( 0.341 0.000 0.000) 0.341 4.456 ( -0.114 0.000 0.000) 0.114 4.456 ( 0.114 0.000 0.000) 0.114 4.458 ( -3.036 0.000 0.000) 3.036 4.458 ( 3.036 0.000 0.000) 3.036 4.472 ( -2.544 0.000 0.000) 2.544 4.472 ( 2.544 0.000 0.000) 2.544 4.658 ( -4.027 0.000 0.000) 4.027 4.658 ( 4.027 0.000 0.000) 4.027 4.743 ( -3.216 0.000 0.000) 3.216 4.743 ( 3.216 0.000 0.000) 3.216 4.760 ( -0.751 0.000 0.000) 0.751 4.760 ( 0.751 0.000 0.000) 0.751 4.881 ( -2.160 0.000 0.000) 2.160 4.881 ( 2.160 0.000 0.000) 2.160 4.913 ( -1.014 0.000 0.000) 1.014 4.913 ( 1.014 0.000 0.000) 1.014 4.943 ( -1.343 0.000 0.000) 1.343 4.943 ( 1.343 0.000 0.000) 1.343 4.952 ( -0.451 0.000 0.000) 0.451 4.952 ( 0.451 0.000 0.000) 0.451 5.130 ( -0.396 0.000 0.000) 0.396 5.130 ( 0.396 0.000 0.000) 0.396 5.326 ( -0.368 0.000 0.000) 0.368 5.326 ( 0.368 0.000 0.000) 0.368 5.427 ( -1.741 0.000 0.000) 1.741 5.427 ( 1.741 0.000 0.000) 1.741 5.563 ( -6.054 0.000 0.000) 6.054 5.563 ( 6.054 0.000 0.000) 6.054 5.749 ( -6.601 0.000 0.000) 6.601 5.749 ( 6.601 0.000 0.000) 6.601 5.780 ( -0.066 0.000 0.000) 0.066 5.780 ( 0.066 0.000 0.000) 0.066 5.787 ( -0.034 0.000 0.000) 0.034 5.787 ( 0.034 0.000 0.000) 0.034 6.491 ( -0.088 0.000 0.000) 0.088 6.491 ( 0.088 0.000 0.000) 0.088 6.591 ( -0.618 0.000 0.000) 0.618 6.591 ( 0.618 0.000 0.000) 0.618 ======================= Grid point 5 (4/27) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( 0.000 22.534 0.000) 22.534 0.469 ( 0.000 23.169 0.000) 23.169 0.631 ( 0.000 29.340 0.000) 29.340 0.922 ( 0.000 10.282 0.000) 10.282 0.964 ( 0.000 5.711 0.000) 5.711 1.258 ( 0.000 -15.841 0.000) 15.841 1.289 ( 0.000 3.656 0.000) 3.656 1.308 ( 0.000 -16.536 0.000) 16.536 1.340 ( 0.000 -9.698 0.000) 9.698 1.366 ( 0.000 -1.010 0.000) 1.010 1.411 ( 0.000 -5.209 0.000) 5.209 1.448 ( 0.000 1.092 0.000) 1.092 1.534 ( 0.000 -3.095 0.000) 3.095 1.536 ( 0.000 1.359 0.000) 1.359 1.595 ( 0.000 10.486 0.000) 10.486 1.603 ( 0.000 -0.451 0.000) 0.451 1.635 ( 0.000 -3.152 0.000) 3.152 1.724 ( 0.000 -3.362 0.000) 3.362 1.752 ( 0.000 1.161 0.000) 1.161 1.752 ( 0.000 -7.547 0.000) 7.547 1.769 ( 0.000 3.875 0.000) 3.875 1.803 ( 0.000 1.956 0.000) 1.956 1.807 ( 0.000 6.208 0.000) 6.208 1.895 ( 0.000 0.064 0.000) 0.064 1.903 ( 0.000 2.566 0.000) 2.566 1.938 ( 0.000 1.426 0.000) 1.426 1.961 ( 0.000 -1.134 0.000) 1.134 2.015 ( 0.000 0.060 0.000) 0.060 2.019 ( 0.000 2.881 0.000) 2.881 2.042 ( 0.000 -3.137 0.000) 3.137 2.046 ( 0.000 -2.846 0.000) 2.846 2.089 ( 0.000 -1.864 0.000) 1.864 2.118 ( 0.000 -2.785 0.000) 2.785 2.141 ( 0.000 1.554 0.000) 1.554 2.151 ( 0.000 5.586 0.000) 5.586 2.236 ( 0.000 1.791 0.000) 1.791 2.238 ( 0.000 -10.059 0.000) 10.059 2.287 ( 0.000 1.370 0.000) 1.370 2.293 ( 0.000 -3.088 0.000) 3.088 2.298 ( 0.000 -9.873 0.000) 9.873 2.303 ( 0.000 1.896 0.000) 1.896 2.338 ( 0.000 2.824 0.000) 2.824 2.390 ( 0.000 1.162 0.000) 1.162 2.400 ( 0.000 -5.934 0.000) 5.934 2.470 ( 0.000 2.847 0.000) 2.847 2.486 ( 0.000 -4.637 0.000) 4.637 2.530 ( 0.000 0.988 0.000) 0.988 2.531 ( 0.000 -3.364 0.000) 3.364 2.597 ( 0.000 7.031 0.000) 7.031 2.641 ( 0.000 1.552 0.000) 1.552 2.652 ( 0.000 0.221 0.000) 0.221 2.715 ( 0.000 0.684 0.000) 0.684 2.716 ( 0.000 -2.264 0.000) 2.264 2.720 ( 0.000 1.472 0.000) 1.472 2.738 ( 0.000 -2.666 0.000) 2.666 2.748 ( 0.000 0.812 0.000) 0.812 2.771 ( 0.000 -1.349 0.000) 1.349 2.788 ( 0.000 0.554 0.000) 0.554 2.805 ( 0.000 0.355 0.000) 0.355 2.832 ( 0.000 -8.812 0.000) 8.812 2.851 ( 0.000 1.326 0.000) 1.326 2.865 ( 0.000 1.501 0.000) 1.501 2.913 ( 0.000 -2.071 0.000) 2.071 2.930 ( 0.000 -6.900 0.000) 6.900 2.935 ( 0.000 -4.857 0.000) 4.857 2.949 ( 0.000 1.264 0.000) 1.264 2.972 ( 0.000 0.904 0.000) 0.904 3.002 ( 0.000 -0.348 0.000) 0.348 3.006 ( 0.000 -0.196 0.000) 0.196 3.035 ( 0.000 3.515 0.000) 3.515 3.106 ( 0.000 -0.253 0.000) 0.253 3.112 ( 0.000 -1.509 0.000) 1.509 3.131 ( 0.000 -5.271 0.000) 5.271 3.144 ( 0.000 -0.271 0.000) 0.271 3.155 ( 0.000 0.970 0.000) 0.970 3.171 ( 0.000 -1.143 0.000) 1.143 3.226 ( 0.000 5.284 0.000) 5.284 3.274 ( 0.000 3.085 0.000) 3.085 3.280 ( 0.000 1.144 0.000) 1.144 3.302 ( 0.000 1.239 0.000) 1.239 3.315 ( 0.000 1.596 0.000) 1.596 3.348 ( 0.000 4.430 0.000) 4.430 3.349 ( 0.000 -1.285 0.000) 1.285 3.361 ( 0.000 1.487 0.000) 1.487 3.379 ( 0.000 1.137 0.000) 1.137 3.393 ( 0.000 1.625 0.000) 1.625 3.418 ( 0.000 -1.820 0.000) 1.820 3.437 ( 0.000 6.201 0.000) 6.201 3.449 ( 0.000 -0.650 0.000) 0.650 3.479 ( 0.000 9.811 0.000) 9.811 3.482 ( 0.000 4.256 0.000) 4.256 3.495 ( 0.000 2.194 0.000) 2.194 3.496 ( 0.000 1.465 0.000) 1.465 3.521 ( 0.000 3.203 0.000) 3.203 3.545 ( 0.000 1.146 0.000) 1.146 3.552 ( 0.000 -4.642 0.000) 4.642 3.575 ( 0.000 -0.552 0.000) 0.552 3.655 ( 0.000 -0.596 0.000) 0.596 3.656 ( 0.000 0.187 0.000) 0.187 3.661 ( 0.000 -0.430 0.000) 0.430 3.685 ( 0.000 -0.224 0.000) 0.224 3.702 ( 0.000 -2.134 0.000) 2.134 3.712 ( 0.000 -1.315 0.000) 1.315 3.732 ( 0.000 0.507 0.000) 0.507 3.759 ( 0.000 2.093 0.000) 2.093 3.777 ( 0.000 -1.943 0.000) 1.943 3.838 ( 0.000 0.041 0.000) 0.041 3.859 ( 0.000 0.550 0.000) 0.550 3.898 ( 0.000 -4.498 0.000) 4.498 3.936 ( 0.000 -1.000 0.000) 1.000 3.962 ( 0.000 -0.879 0.000) 0.879 3.986 ( 0.000 1.401 0.000) 1.401 3.999 ( 0.000 1.661 0.000) 1.661 4.046 ( 0.000 2.676 0.000) 2.676 4.080 ( 0.000 2.727 0.000) 2.727 4.093 ( 0.000 1.649 0.000) 1.649 4.103 ( 0.000 2.052 0.000) 2.052 4.111 ( 0.000 3.494 0.000) 3.494 4.202 ( 0.000 -1.071 0.000) 1.071 4.215 ( 0.000 -1.410 0.000) 1.410 4.240 ( 0.000 -7.956 0.000) 7.956 4.242 ( 0.000 -1.857 0.000) 1.857 4.257 ( 0.000 2.662 0.000) 2.662 4.277 ( 0.000 -3.152 0.000) 3.152 4.296 ( 0.000 -0.924 0.000) 0.924 4.299 ( 0.000 -2.087 0.000) 2.087 4.324 ( 0.000 -0.829 0.000) 0.829 4.350 ( 0.000 -2.013 0.000) 2.013 4.409 ( 0.000 -2.039 0.000) 2.039 4.422 ( 0.000 -0.014 0.000) 0.014 4.424 ( 0.000 -2.001 0.000) 2.001 4.447 ( 0.000 1.470 0.000) 1.470 4.460 ( 0.000 0.518 0.000) 0.518 4.462 ( 0.000 -4.363 0.000) 4.363 4.488 ( 0.000 -2.868 0.000) 2.868 4.498 ( 0.000 -0.003 0.000) 0.003 4.644 ( 0.000 2.718 0.000) 2.718 4.653 ( 0.000 2.936 0.000) 2.936 4.707 ( 0.000 4.580 0.000) 4.580 4.711 ( 0.000 0.282 0.000) 0.282 4.733 ( 0.000 3.855 0.000) 3.855 4.746 ( 0.000 -0.929 0.000) 0.929 4.793 ( 0.000 3.049 0.000) 3.049 4.865 ( 0.000 -0.661 0.000) 0.661 4.895 ( 0.000 1.275 0.000) 1.275 4.899 ( 0.000 -0.512 0.000) 0.512 4.960 ( 0.000 0.200 0.000) 0.200 4.969 ( 0.000 0.923 0.000) 0.923 5.029 ( 0.000 -4.095 0.000) 4.095 5.063 ( 0.000 2.823 0.000) 2.823 5.072 ( 0.000 -2.141 0.000) 2.141 5.236 ( 0.000 -4.690 0.000) 4.690 5.349 ( 0.000 2.680 0.000) 2.680 5.369 ( 0.000 2.158 0.000) 2.158 5.414 ( 0.000 -0.596 0.000) 0.596 5.429 ( 0.000 4.035 0.000) 4.035 5.507 ( 0.000 -3.241 0.000) 3.241 5.555 ( 0.000 1.250 0.000) 1.250 5.559 ( 0.000 -2.100 0.000) 2.100 5.680 ( 0.000 -3.191 0.000) 3.191 5.779 ( 0.000 0.022 0.000) 0.022 5.784 ( 0.000 -0.153 0.000) 0.153 5.785 ( 0.000 0.037 0.000) 0.037 5.785 ( 0.000 0.004 0.000) 0.004 6.489 ( 0.000 0.096 0.000) 0.096 6.493 ( 0.000 -0.027 0.000) 0.027 6.580 ( 0.000 0.412 0.000) 0.412 6.603 ( 0.000 -0.488 0.000) 0.488 ======================= Grid point 6 (5/27) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 13.965 9.943 0.000) 17.143 0.644 ( 14.957 15.104 0.000) 21.257 0.956 ( 4.382 5.056 0.000) 6.691 0.988 ( 1.829 5.412 0.000) 5.713 1.024 ( 19.177 17.239 0.000) 25.787 1.217 ( -5.045 -9.173 0.000) 10.468 1.244 ( -5.552 2.451 0.000) 6.069 1.260 ( -3.767 -6.269 0.000) 7.314 1.281 ( -2.691 -8.216 0.000) 8.645 1.286 ( -4.593 4.169 0.000) 6.203 1.376 ( -4.269 -2.065 0.000) 4.742 1.432 ( 0.425 0.796 0.000) 0.902 1.494 ( -3.045 1.494 0.000) 3.392 1.506 ( -1.209 -0.564 0.000) 1.334 1.520 ( -6.200 0.646 0.000) 6.234 1.589 ( 0.172 0.444 0.000) 0.477 1.630 ( -2.893 -1.088 0.000) 3.091 1.637 ( 0.400 -3.166 0.000) 3.191 1.715 ( -6.222 -3.185 0.000) 6.990 1.723 ( -4.104 -1.500 0.000) 4.369 1.749 ( -5.015 -2.047 0.000) 5.417 1.793 ( -3.973 2.282 0.000) 4.582 1.829 ( 3.200 1.622 0.000) 3.588 1.845 ( -1.533 0.825 0.000) 1.741 1.847 ( 2.475 0.653 0.000) 2.559 1.918 ( -5.818 0.502 0.000) 5.839 1.951 ( -3.580 -1.998 0.000) 4.100 1.968 ( 0.636 -0.866 0.000) 1.075 2.015 ( 1.076 -1.978 0.000) 2.252 2.023 ( 0.997 -3.547 0.000) 3.684 2.063 ( 1.079 -1.593 0.000) 1.924 2.105 ( -0.140 -1.005 0.000) 1.015 2.123 ( -3.317 -0.527 0.000) 3.359 2.153 ( -0.286 4.620 0.000) 4.628 2.180 ( 5.893 -0.694 0.000) 5.933 2.194 ( 1.789 0.942 0.000) 2.022 2.241 ( -1.845 1.669 0.000) 2.488 2.269 ( -1.802 2.518 0.000) 3.097 2.302 ( 0.621 -7.467 0.000) 7.492 2.312 ( -4.380 -0.831 0.000) 4.458 2.314 ( 4.816 -6.050 0.000) 7.733 2.356 ( 0.553 4.097 0.000) 4.134 2.419 ( 0.811 -1.862 0.000) 2.031 2.457 ( 2.804 -4.420 0.000) 5.235 2.472 ( -3.447 3.080 0.000) 4.622 2.508 ( 4.687 1.922 0.000) 5.066 2.516 ( 0.310 -2.231 0.000) 2.252 2.574 ( 3.675 -4.853 0.000) 6.087 2.592 ( -4.656 0.591 0.000) 4.694 2.624 ( -1.261 1.176 0.000) 1.724 2.671 ( 4.548 5.483 0.000) 7.124 2.681 ( -0.719 2.801 0.000) 2.892 2.694 ( -3.464 -2.945 0.000) 4.547 2.720 ( 1.951 -1.493 0.000) 2.457 2.721 ( -3.373 -2.254 0.000) 4.056 2.740 ( -5.765 0.414 0.000) 5.780 2.764 ( 2.842 0.720 0.000) 2.932 2.781 ( -1.031 -3.866 0.000) 4.001 2.794 ( 0.948 -0.178 0.000) 0.965 2.815 ( -1.073 -1.299 0.000) 1.685 2.868 ( 2.032 -0.684 0.000) 2.144 2.874 ( -1.336 3.156 0.000) 3.427 2.883 ( -2.167 5.534 0.000) 5.943 2.920 ( 5.764 0.856 0.000) 5.827 2.937 ( 3.884 1.171 0.000) 4.056 2.960 ( -3.947 0.173 0.000) 3.951 2.966 ( 0.078 0.040 0.000) 0.088 3.009 ( 2.553 1.375 0.000) 2.900 3.064 ( -0.631 -0.751 0.000) 0.981 3.065 ( 0.644 -2.821 0.000) 2.894 3.072 ( 0.170 -2.883 0.000) 2.888 3.109 ( 1.978 -4.245 0.000) 4.683 3.143 ( -1.437 1.553 0.000) 2.116 3.159 ( -0.435 -2.914 0.000) 2.946 3.171 ( 4.924 -3.435 0.000) 6.003 3.187 ( -2.300 -1.170 0.000) 2.581 3.196 ( 0.413 0.108 0.000) 0.427 3.248 ( -3.031 1.140 0.000) 3.238 3.276 ( -1.857 5.309 0.000) 5.625 3.291 ( 2.172 -0.015 0.000) 2.172 3.317 ( -0.934 -0.255 0.000) 0.968 3.335 ( -1.865 3.802 0.000) 4.234 3.345 ( 0.161 2.319 0.000) 2.325 3.354 ( 0.517 -0.095 0.000) 0.525 3.372 ( 0.064 1.080 0.000) 1.082 3.390 ( 1.825 3.978 0.000) 4.376 3.421 ( 1.250 1.674 0.000) 2.089 3.429 ( 1.231 -1.886 0.000) 2.252 3.450 ( -0.271 -0.428 0.000) 0.506 3.491 ( 1.756 1.469 0.000) 2.290 3.495 ( -2.270 -0.247 0.000) 2.283 3.520 ( 1.678 -0.861 0.000) 1.886 3.528 ( 1.167 0.992 0.000) 1.532 3.548 ( 1.216 2.098 0.000) 2.425 3.564 ( 0.774 -0.218 0.000) 0.804 3.598 ( 0.706 -1.079 0.000) 1.289 3.613 ( 1.949 -1.792 0.000) 2.647 3.638 ( -0.224 0.105 0.000) 0.247 3.663 ( -0.345 0.548 0.000) 0.648 3.667 ( 0.319 -0.163 0.000) 0.358 3.679 ( 0.124 -1.122 0.000) 1.128 3.692 ( -1.042 0.223 0.000) 1.066 3.706 ( -1.591 -0.614 0.000) 1.706 3.718 ( -1.029 -1.539 0.000) 1.851 3.774 ( 4.333 2.721 0.000) 5.116 3.795 ( 1.340 3.801 0.000) 4.030 3.838 ( -1.074 2.157 0.000) 2.410 3.859 ( 1.570 -1.648 0.000) 2.276 3.889 ( -0.452 -3.690 0.000) 3.718 3.902 ( -2.651 -1.685 0.000) 3.141 3.952 ( 0.943 1.113 0.000) 1.459 3.976 ( -3.689 3.316 0.000) 4.960 4.002 ( -2.907 1.356 0.000) 3.207 4.043 ( 2.393 0.044 0.000) 2.393 4.075 ( -0.117 2.749 0.000) 2.752 4.083 ( 0.462 3.270 0.000) 3.303 4.112 ( -0.453 2.270 0.000) 2.315 4.136 ( 4.049 3.262 0.000) 5.200 4.149 ( -3.406 1.606 0.000) 3.766 4.192 ( 0.197 -1.035 0.000) 1.054 4.234 ( 0.199 -1.021 0.000) 1.040 4.257 ( -0.621 -0.074 0.000) 0.625 4.277 ( 0.899 1.809 0.000) 2.020 4.283 ( -0.578 1.457 0.000) 1.568 4.315 ( 2.151 -2.530 0.000) 3.321 4.342 ( 0.377 -2.080 0.000) 2.114 4.348 ( 0.276 -0.318 0.000) 0.421 4.369 ( 0.866 -0.698 0.000) 1.112 4.372 ( 0.506 -1.154 0.000) 1.260 4.385 ( 1.002 -1.000 0.000) 1.415 4.422 ( -0.117 -0.730 0.000) 0.740 4.441 ( -0.228 -0.553 0.000) 0.598 4.458 ( -1.172 -0.890 0.000) 1.471 4.459 ( 1.658 -0.920 0.000) 1.896 4.468 ( -1.023 1.022 0.000) 1.445 4.507 ( -0.337 -2.952 0.000) 2.971 4.615 ( -4.706 2.674 0.000) 5.413 4.633 ( 1.208 -0.781 0.000) 1.438 4.672 ( 1.488 1.571 0.000) 2.164 4.746 ( 0.502 3.292 0.000) 3.330 4.766 ( 0.006 -4.323 0.000) 4.323 4.785 ( -1.298 0.230 0.000) 1.319 4.800 ( 2.190 -1.974 0.000) 2.948 4.825 ( 1.210 -0.047 0.000) 1.210 4.871 ( -4.385 -5.526 0.000) 7.054 4.897 ( -1.566 -0.815 0.000) 1.765 4.989 ( -0.029 2.382 0.000) 2.383 4.993 ( 1.845 2.605 0.000) 3.192 5.031 ( 2.335 4.700 0.000) 5.248 5.063 ( -2.149 0.709 0.000) 2.263 5.074 ( 0.472 -2.812 0.000) 2.852 5.187 ( -3.704 -2.274 0.000) 4.346 5.374 ( 0.109 3.508 0.000) 3.510 5.376 ( 2.271 0.961 0.000) 2.466 5.419 ( -2.952 5.186 0.000) 5.967 5.426 ( 0.553 -0.920 0.000) 1.073 5.451 ( 3.039 1.551 0.000) 3.412 5.575 ( 4.884 -3.588 0.000) 6.060 5.633 ( -3.109 -3.544 0.000) 4.714 5.723 ( 1.502 -8.955 0.000) 9.080 5.779 ( 0.036 0.039 0.000) 0.053 5.783 ( -0.115 0.038 0.000) 0.122 5.785 ( 0.068 -0.094 0.000) 0.117 5.787 ( 0.024 -0.047 0.000) 0.053 6.490 ( 0.030 0.059 0.000) 0.066 6.492 ( -0.056 -0.034 0.000) 0.065 6.584 ( 0.294 0.319 0.000) 0.434 6.599 ( -0.315 -0.326 0.000) 0.454 ======================= Grid point 7 (6/27) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( -15.856 -1.305 0.000) 15.910 0.868 ( 15.856 -1.305 0.000) 15.910 0.942 ( -10.297 7.947 0.000) 13.007 0.942 ( 10.297 7.947 0.000) 13.007 1.120 ( -2.963 2.876 0.000) 4.129 1.120 ( 2.963 2.876 0.000) 4.129 1.194 ( -1.735 -0.156 0.000) 1.742 1.194 ( 1.735 -0.156 0.000) 1.742 1.231 ( -4.623 1.053 0.000) 4.741 1.231 ( 4.623 1.053 0.000) 4.741 1.418 ( -3.497 0.087 0.000) 3.498 1.418 ( 3.497 0.087 0.000) 3.498 1.507 ( -5.599 0.770 0.000) 5.652 1.507 ( 5.599 0.770 0.000) 5.652 1.564 ( -0.690 -0.590 0.000) 0.908 1.564 ( 0.690 -0.590 0.000) 0.908 1.591 ( -7.744 -6.286 0.000) 9.974 1.591 ( 7.744 -6.286 0.000) 9.974 1.662 ( -2.029 -4.875 0.000) 5.281 1.662 ( 2.029 -4.875 0.000) 5.281 1.682 ( -6.803 4.205 0.000) 7.998 1.682 ( 6.803 4.205 0.000) 7.998 1.834 ( -2.067 1.105 0.000) 2.344 1.834 ( 2.067 1.105 0.000) 2.344 1.875 ( -0.903 2.151 0.000) 2.333 1.875 ( 0.903 2.151 0.000) 2.333 1.958 ( -2.041 -1.260 0.000) 2.399 1.958 ( 2.041 -1.260 0.000) 2.399 2.020 ( -3.695 -1.469 0.000) 3.976 2.020 ( 3.695 -1.469 0.000) 3.976 2.081 ( -1.931 -2.175 0.000) 2.908 2.081 ( 1.931 -2.175 0.000) 2.908 2.165 ( -3.316 0.057 0.000) 3.316 2.165 ( 3.316 0.057 0.000) 3.316 2.171 ( -6.035 1.708 0.000) 6.272 2.171 ( 6.035 1.708 0.000) 6.272 2.238 ( -1.499 3.175 0.000) 3.511 2.238 ( 1.499 3.175 0.000) 3.511 2.293 ( -6.781 -2.162 0.000) 7.118 2.293 ( 6.781 -2.162 0.000) 7.118 2.325 ( -2.941 0.124 0.000) 2.944 2.325 ( 2.941 0.124 0.000) 2.944 2.477 ( -3.652 2.408 0.000) 4.374 2.477 ( 3.652 2.408 0.000) 4.374 2.479 ( -6.877 -6.030 0.000) 9.147 2.479 ( 6.877 -6.030 0.000) 9.147 2.558 ( -0.640 0.115 0.000) 0.650 2.558 ( 0.640 0.115 0.000) 0.650 2.623 ( -0.603 -2.222 0.000) 2.302 2.623 ( 0.603 -2.222 0.000) 2.302 2.647 ( -3.446 -2.613 0.000) 4.325 2.647 ( 3.446 -2.613 0.000) 4.325 2.699 ( -1.542 0.618 0.000) 1.662 2.699 ( 1.542 0.618 0.000) 1.662 2.723 ( -2.621 1.400 0.000) 2.972 2.723 ( 2.621 1.400 0.000) 2.972 2.796 ( -0.572 -2.709 0.000) 2.769 2.796 ( 0.572 -2.709 0.000) 2.769 2.828 ( -3.971 2.280 0.000) 4.579 2.828 ( 3.971 2.280 0.000) 4.579 2.836 ( -2.466 5.837 0.000) 6.336 2.836 ( 2.466 5.837 0.000) 6.336 2.884 ( -2.775 -0.119 0.000) 2.777 2.884 ( 2.775 -0.119 0.000) 2.777 3.006 ( -2.396 -1.298 0.000) 2.725 3.006 ( 2.396 -1.298 0.000) 2.725 3.022 ( -3.410 1.532 0.000) 3.739 3.022 ( 3.410 1.532 0.000) 3.739 3.049 ( -4.325 -1.039 0.000) 4.448 3.049 ( 4.325 -1.039 0.000) 4.448 3.056 ( -2.147 -2.556 0.000) 3.338 3.056 ( 2.147 -2.556 0.000) 3.338 3.129 ( -2.017 -2.295 0.000) 3.055 3.129 ( 2.017 -2.295 0.000) 3.055 3.224 ( -2.244 -1.685 0.000) 2.807 3.224 ( 2.244 -1.685 0.000) 2.807 3.232 ( -1.877 0.069 0.000) 1.878 3.232 ( 1.877 0.069 0.000) 1.878 3.289 ( -3.855 5.494 0.000) 6.711 3.289 ( 3.855 5.494 0.000) 6.711 3.308 ( -1.191 1.806 0.000) 2.164 3.308 ( 1.191 1.806 0.000) 2.164 3.349 ( -0.552 -0.279 0.000) 0.619 3.349 ( 0.552 -0.279 0.000) 0.619 3.384 ( -4.313 0.412 0.000) 4.333 3.384 ( 4.313 0.412 0.000) 4.333 3.450 ( -1.379 -1.577 0.000) 2.095 3.450 ( 1.379 -1.577 0.000) 2.095 3.479 ( -3.190 -3.041 0.000) 4.407 3.479 ( 3.190 -3.041 0.000) 4.407 3.512 ( -2.634 0.199 0.000) 2.642 3.512 ( 2.634 0.199 0.000) 2.642 3.545 ( -0.953 2.492 0.000) 2.668 3.545 ( 0.953 2.492 0.000) 2.668 3.558 ( -3.091 -4.744 0.000) 5.662 3.558 ( 3.091 -4.744 0.000) 5.662 3.645 ( -0.501 -0.604 0.000) 0.785 3.645 ( 0.501 -0.604 0.000) 0.785 3.656 ( -0.975 -0.969 0.000) 1.374 3.656 ( 0.975 -0.969 0.000) 1.374 3.682 ( -0.558 1.806 0.000) 1.890 3.682 ( 0.558 1.806 0.000) 1.890 3.725 ( -1.544 1.490 0.000) 2.146 3.725 ( 1.544 1.490 0.000) 2.146 3.798 ( -0.309 -0.000 0.000) 0.309 3.798 ( 0.309 -0.000 0.000) 0.309 3.853 ( -3.047 2.377 0.000) 3.865 3.853 ( 3.047 2.377 0.000) 3.865 3.883 ( -0.553 -2.389 0.000) 2.452 3.883 ( 0.553 -2.389 0.000) 2.452 3.929 ( -2.618 2.963 0.000) 3.954 3.929 ( 2.618 2.963 0.000) 3.954 4.050 ( -4.744 3.523 0.000) 5.909 4.050 ( 4.744 3.523 0.000) 5.909 4.082 ( -2.063 1.218 0.000) 2.396 4.082 ( 2.063 1.218 0.000) 2.396 4.088 ( -1.386 1.545 0.000) 2.075 4.088 ( 1.386 1.545 0.000) 2.075 4.214 ( -1.649 0.170 0.000) 1.657 4.214 ( 1.649 0.170 0.000) 1.657 4.254 ( -4.200 3.138 0.000) 5.243 4.254 ( 4.200 3.138 0.000) 5.243 4.275 ( -0.448 1.126 0.000) 1.212 4.275 ( 0.448 1.126 0.000) 1.212 4.307 ( -1.735 0.757 0.000) 1.893 4.307 ( 1.735 0.757 0.000) 1.893 4.359 ( -1.686 1.532 0.000) 2.278 4.359 ( 1.686 1.532 0.000) 2.278 4.418 ( -1.623 -2.396 0.000) 2.894 4.418 ( 1.623 -2.396 0.000) 2.894 4.427 ( -1.522 -1.605 0.000) 2.212 4.427 ( 1.522 -1.605 0.000) 2.212 4.465 ( -2.161 -1.211 0.000) 2.478 4.465 ( 2.161 -1.211 0.000) 2.478 4.472 ( -1.917 1.249 0.000) 2.288 4.472 ( 1.917 1.249 0.000) 2.288 4.628 ( -5.523 -2.732 0.000) 6.162 4.628 ( 5.523 -2.732 0.000) 6.162 4.697 ( -3.782 -4.119 0.000) 5.592 4.697 ( 3.782 -4.119 0.000) 5.592 4.770 ( -0.915 -0.499 0.000) 1.042 4.770 ( 0.915 -0.499 0.000) 1.042 4.816 ( -0.724 -3.175 0.000) 3.257 4.816 ( 0.724 -3.175 0.000) 3.257 4.865 ( -2.050 -0.065 0.000) 2.051 4.865 ( 2.050 -0.065 0.000) 2.051 5.014 ( -1.891 3.742 0.000) 4.193 5.014 ( 1.891 3.742 0.000) 4.193 5.023 ( -1.650 2.915 0.000) 3.349 5.023 ( 1.650 2.915 0.000) 3.349 5.117 ( -3.030 -0.460 0.000) 3.065 5.117 ( 3.030 -0.460 0.000) 3.065 5.381 ( -0.925 4.608 0.000) 4.700 5.381 ( 0.925 4.608 0.000) 4.700 5.419 ( -1.350 -0.656 0.000) 1.501 5.419 ( 1.350 -0.656 0.000) 1.501 5.544 ( -5.002 -1.464 0.000) 5.212 5.544 ( 5.002 -1.464 0.000) 5.212 5.679 ( -4.459 -6.043 0.000) 7.510 5.679 ( 4.459 -6.043 0.000) 7.510 5.781 ( -0.087 0.071 0.000) 0.112 5.781 ( 0.087 0.071 0.000) 0.112 5.786 ( -0.057 -0.090 0.000) 0.107 5.786 ( 0.057 -0.090 0.000) 0.107 6.491 ( -0.062 -0.007 0.000) 0.062 6.491 ( 0.062 -0.007 0.000) 0.062 6.591 ( -0.411 0.030 0.000) 0.412 6.591 ( 0.411 0.030 0.000) 0.412 ======================= Grid point 10 (7/27) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 0.000 -19.991 0.000) 19.991 0.879 ( 0.000 19.991 0.000) 19.991 0.892 ( 0.000 -16.971 0.000) 16.971 0.892 ( 0.000 16.971 0.000) 16.971 1.078 ( 0.000 -0.243 0.000) 0.243 1.078 ( 0.000 0.243 0.000) 0.243 1.138 ( 0.000 -9.456 0.000) 9.456 1.138 ( 0.000 9.456 0.000) 9.456 1.322 ( 0.000 -1.751 0.000) 1.751 1.322 ( 0.000 1.751 0.000) 1.751 1.381 ( 0.000 -4.923 0.000) 4.923 1.381 ( 0.000 4.923 0.000) 4.923 1.566 ( 0.000 -5.238 0.000) 5.238 1.566 ( 0.000 5.238 0.000) 5.238 1.573 ( 0.000 -2.656 0.000) 2.656 1.573 ( 0.000 2.656 0.000) 2.656 1.654 ( 0.000 -1.702 0.000) 1.702 1.654 ( 0.000 1.702 0.000) 1.702 1.776 ( 0.000 -1.000 0.000) 1.000 1.776 ( 0.000 1.000 0.000) 1.000 1.808 ( 0.000 -7.863 0.000) 7.863 1.808 ( 0.000 7.863 0.000) 7.863 1.899 ( 0.000 -4.223 0.000) 4.223 1.899 ( 0.000 4.223 0.000) 4.223 1.923 ( 0.000 -1.583 0.000) 1.583 1.923 ( 0.000 1.583 0.000) 1.583 1.969 ( 0.000 -2.915 0.000) 2.915 1.969 ( 0.000 2.915 0.000) 2.915 1.996 ( 0.000 -1.300 0.000) 1.300 1.996 ( 0.000 1.300 0.000) 1.300 2.065 ( 0.000 -6.033 0.000) 6.033 2.065 ( 0.000 6.033 0.000) 6.033 2.087 ( 0.000 -3.867 0.000) 3.867 2.087 ( 0.000 3.867 0.000) 3.867 2.168 ( 0.000 -3.277 0.000) 3.277 2.168 ( 0.000 3.277 0.000) 3.277 2.226 ( 0.000 -1.838 0.000) 1.838 2.226 ( 0.000 1.838 0.000) 1.838 2.308 ( 0.000 -5.044 0.000) 5.044 2.308 ( 0.000 5.044 0.000) 5.044 2.348 ( 0.000 -3.802 0.000) 3.802 2.348 ( 0.000 3.802 0.000) 3.802 2.411 ( 0.000 -2.270 0.000) 2.270 2.411 ( 0.000 2.270 0.000) 2.270 2.424 ( 0.000 -5.061 0.000) 5.061 2.424 ( 0.000 5.061 0.000) 5.061 2.569 ( 0.000 -6.710 0.000) 6.710 2.569 ( 0.000 6.710 0.000) 6.710 2.600 ( 0.000 -6.029 0.000) 6.029 2.600 ( 0.000 6.029 0.000) 6.029 2.661 ( 0.000 -2.186 0.000) 2.186 2.661 ( 0.000 2.186 0.000) 2.186 2.713 ( 0.000 -0.317 0.000) 0.317 2.713 ( 0.000 0.317 0.000) 0.317 2.731 ( 0.000 -1.323 0.000) 1.323 2.731 ( 0.000 1.323 0.000) 1.323 2.767 ( 0.000 -6.253 0.000) 6.253 2.767 ( 0.000 6.253 0.000) 6.253 2.799 ( 0.000 -0.159 0.000) 0.159 2.799 ( 0.000 0.159 0.000) 0.159 2.831 ( 0.000 -3.333 0.000) 3.333 2.831 ( 0.000 3.333 0.000) 3.333 2.904 ( 0.000 -0.357 0.000) 0.357 2.904 ( 0.000 0.357 0.000) 0.357 2.975 ( 0.000 -3.685 0.000) 3.685 2.975 ( 0.000 3.685 0.000) 3.685 2.978 ( 0.000 -1.838 0.000) 1.838 2.978 ( 0.000 1.838 0.000) 1.838 3.051 ( 0.000 -2.041 0.000) 2.041 3.051 ( 0.000 2.041 0.000) 2.041 3.103 ( 0.000 -3.091 0.000) 3.091 3.103 ( 0.000 3.091 0.000) 3.091 3.104 ( 0.000 -3.031 0.000) 3.031 3.104 ( 0.000 3.031 0.000) 3.031 3.146 ( 0.000 -0.753 0.000) 0.753 3.146 ( 0.000 0.753 0.000) 0.753 3.296 ( 0.000 -1.073 0.000) 1.073 3.296 ( 0.000 1.073 0.000) 1.073 3.306 ( 0.000 -1.166 0.000) 1.166 3.306 ( 0.000 1.166 0.000) 1.166 3.361 ( 0.000 -6.367 0.000) 6.367 3.361 ( 0.000 6.367 0.000) 6.367 3.364 ( 0.000 -3.144 0.000) 3.144 3.364 ( 0.000 3.144 0.000) 3.144 3.394 ( 0.000 -0.055 0.000) 0.055 3.394 ( 0.000 0.055 0.000) 0.055 3.414 ( 0.000 -2.701 0.000) 2.701 3.414 ( 0.000 2.701 0.000) 2.701 3.481 ( 0.000 -2.124 0.000) 2.124 3.481 ( 0.000 2.124 0.000) 2.124 3.523 ( 0.000 -2.855 0.000) 2.855 3.523 ( 0.000 2.855 0.000) 2.855 3.535 ( 0.000 -1.697 0.000) 1.697 3.535 ( 0.000 1.697 0.000) 1.697 3.570 ( 0.000 -0.262 0.000) 0.262 3.570 ( 0.000 0.262 0.000) 0.262 3.637 ( 0.000 -0.736 0.000) 0.736 3.637 ( 0.000 0.736 0.000) 0.736 3.666 ( 0.000 -7.703 0.000) 7.703 3.666 ( 0.000 7.703 0.000) 7.703 3.691 ( 0.000 -1.547 0.000) 1.547 3.691 ( 0.000 1.547 0.000) 1.547 3.713 ( 0.000 -0.120 0.000) 0.120 3.713 ( 0.000 0.120 0.000) 0.120 3.765 ( 0.000 -1.668 0.000) 1.668 3.765 ( 0.000 1.668 0.000) 1.668 3.844 ( 0.000 -1.014 0.000) 1.014 3.844 ( 0.000 1.014 0.000) 1.014 3.899 ( 0.000 -3.404 0.000) 3.404 3.899 ( 0.000 3.404 0.000) 3.404 3.971 ( 0.000 -2.093 0.000) 2.093 3.971 ( 0.000 2.093 0.000) 2.093 4.040 ( 0.000 -2.818 0.000) 2.818 4.040 ( 0.000 2.818 0.000) 2.818 4.126 ( 0.000 -0.735 0.000) 0.735 4.126 ( 0.000 0.735 0.000) 0.735 4.142 ( 0.000 -2.340 0.000) 2.340 4.142 ( 0.000 2.340 0.000) 2.340 4.176 ( 0.000 -0.629 0.000) 0.629 4.176 ( 0.000 0.629 0.000) 0.629 4.182 ( 0.000 -3.472 0.000) 3.472 4.182 ( 0.000 3.472 0.000) 3.472 4.252 ( 0.000 -1.172 0.000) 1.172 4.252 ( 0.000 1.172 0.000) 1.172 4.303 ( 0.000 -0.255 0.000) 0.255 4.303 ( 0.000 0.255 0.000) 0.255 4.311 ( 0.000 -1.524 0.000) 1.524 4.311 ( 0.000 1.524 0.000) 1.524 4.399 ( 0.000 -1.253 0.000) 1.253 4.399 ( 0.000 1.253 0.000) 1.253 4.410 ( 0.000 -0.494 0.000) 0.494 4.410 ( 0.000 0.494 0.000) 0.494 4.464 ( 0.000 -0.236 0.000) 0.236 4.464 ( 0.000 0.236 0.000) 0.236 4.479 ( 0.000 -1.619 0.000) 1.619 4.479 ( 0.000 1.619 0.000) 1.619 4.697 ( 0.000 -1.401 0.000) 1.401 4.697 ( 0.000 1.401 0.000) 1.401 4.707 ( 0.000 -2.982 0.000) 2.982 4.707 ( 0.000 2.982 0.000) 2.982 4.789 ( 0.000 -1.812 0.000) 1.812 4.789 ( 0.000 1.812 0.000) 1.812 4.820 ( 0.000 -6.318 0.000) 6.318 4.820 ( 0.000 6.318 0.000) 6.318 4.900 ( 0.000 -1.670 0.000) 1.670 4.900 ( 0.000 1.670 0.000) 1.670 4.967 ( 0.000 -0.665 0.000) 0.665 4.967 ( 0.000 0.665 0.000) 0.665 5.021 ( 0.000 -2.403 0.000) 2.403 5.021 ( 0.000 2.403 0.000) 2.403 5.141 ( 0.000 -4.694 0.000) 4.694 5.141 ( 0.000 4.694 0.000) 4.694 5.393 ( 0.000 -1.607 0.000) 1.607 5.393 ( 0.000 1.607 0.000) 1.607 5.431 ( 0.000 -3.916 0.000) 3.916 5.431 ( 0.000 3.916 0.000) 3.916 5.504 ( 0.000 -3.352 0.000) 3.352 5.504 ( 0.000 3.352 0.000) 3.352 5.605 ( 0.000 -3.708 0.000) 3.708 5.605 ( 0.000 3.708 0.000) 3.708 5.781 ( 0.000 -0.137 0.000) 0.137 5.781 ( 0.000 0.137 0.000) 0.137 5.785 ( 0.000 -0.011 0.000) 0.011 5.785 ( 0.000 0.011 0.000) 0.011 6.491 ( 0.000 -0.091 0.000) 0.091 6.491 ( 0.000 0.091 0.000) 0.091 6.591 ( 0.000 -0.642 0.000) 0.642 6.591 ( 0.000 0.642 0.000) 0.642 ======================= Grid point 12 (8/27) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( -0.621 -16.468 0.000) 16.480 0.808 ( -0.621 16.468 0.000) 16.480 0.971 ( 7.640 -15.924 0.000) 17.662 0.971 ( 7.640 15.924 0.000) 17.662 1.143 ( 0.431 -6.581 0.000) 6.595 1.143 ( 0.431 6.581 0.000) 6.595 1.201 ( 4.689 -5.491 0.000) 7.221 1.201 ( 4.689 5.491 0.000) 7.221 1.275 ( -5.028 -2.173 0.000) 5.477 1.275 ( -5.028 2.173 0.000) 5.477 1.451 ( -1.361 -3.196 0.000) 3.474 1.451 ( -1.361 3.196 0.000) 3.474 1.526 ( -4.930 -5.712 0.000) 7.545 1.526 ( -4.930 5.712 0.000) 7.545 1.556 ( 2.697 -2.079 0.000) 3.406 1.556 ( 2.697 2.079 0.000) 3.406 1.559 ( -1.852 -4.289 0.000) 4.672 1.559 ( -1.852 4.289 0.000) 4.672 1.715 ( -8.605 -0.938 0.000) 8.656 1.715 ( -8.605 0.938 0.000) 8.656 1.769 ( -3.039 -3.084 0.000) 4.330 1.769 ( -3.039 3.084 0.000) 4.330 1.848 ( 2.120 -0.934 0.000) 2.316 1.848 ( 2.120 0.934 0.000) 2.316 1.916 ( -1.842 -3.465 0.000) 3.924 1.916 ( -1.842 3.465 0.000) 3.924 1.948 ( -0.269 -1.637 0.000) 1.659 1.948 ( -0.269 1.637 0.000) 1.659 1.964 ( -1.478 -2.738 0.000) 3.111 1.964 ( -1.478 2.738 0.000) 3.111 2.021 ( -0.090 -5.520 0.000) 5.521 2.021 ( -0.090 5.520 0.000) 5.521 2.179 ( 0.234 -4.461 0.000) 4.467 2.179 ( 0.234 4.461 0.000) 4.467 2.186 ( 4.206 -0.746 0.000) 4.272 2.186 ( 4.206 0.746 0.000) 4.272 2.240 ( 1.654 -3.775 0.000) 4.122 2.240 ( 1.654 3.775 0.000) 4.122 2.266 ( -6.094 -2.470 0.000) 6.575 2.266 ( -6.094 2.470 0.000) 6.575 2.369 ( -1.435 -4.168 0.000) 4.408 2.369 ( -1.435 4.168 0.000) 4.408 2.403 ( 5.144 -0.208 0.000) 5.148 2.403 ( 5.144 0.208 0.000) 5.148 2.503 ( 4.096 -1.272 0.000) 4.289 2.503 ( 4.096 1.272 0.000) 4.289 2.565 ( -0.502 -4.720 0.000) 4.747 2.565 ( -0.502 4.720 0.000) 4.747 2.579 ( -0.125 -6.599 0.000) 6.600 2.579 ( -0.125 6.599 0.000) 6.600 2.630 ( -3.640 -0.686 0.000) 3.704 2.630 ( -3.640 0.686 0.000) 3.704 2.718 ( -0.439 -0.881 0.000) 0.984 2.718 ( -0.439 0.881 0.000) 0.984 2.741 ( -4.625 -1.470 0.000) 4.853 2.741 ( -4.625 1.470 0.000) 4.853 2.779 ( 4.251 -4.812 0.000) 6.421 2.779 ( 4.251 4.812 0.000) 6.421 2.785 ( -0.096 -1.597 0.000) 1.600 2.785 ( -0.096 1.597 0.000) 1.600 2.860 ( 5.574 -5.581 0.000) 7.888 2.860 ( 5.574 5.581 0.000) 7.888 2.981 ( 1.605 -2.796 0.000) 3.224 2.981 ( 1.605 2.796 0.000) 3.224 2.985 ( 0.625 -3.829 0.000) 3.880 2.985 ( 0.625 3.829 0.000) 3.880 3.010 ( -6.175 -2.649 0.000) 6.720 3.010 ( -6.175 2.649 0.000) 6.720 3.025 ( -2.031 -4.017 0.000) 4.502 3.025 ( -2.031 4.017 0.000) 4.502 3.039 ( 1.271 -6.702 0.000) 6.821 3.039 ( 1.271 6.702 0.000) 6.821 3.120 ( 0.992 -1.889 0.000) 2.133 3.120 ( 0.992 1.889 0.000) 2.133 3.132 ( 6.162 -1.071 0.000) 6.255 3.132 ( 6.162 1.071 0.000) 6.255 3.249 ( -3.592 -1.823 0.000) 4.028 3.249 ( -3.592 1.823 0.000) 4.028 3.324 ( 0.607 -1.328 0.000) 1.460 3.324 ( 0.607 1.328 0.000) 1.460 3.350 ( 0.118 -3.258 0.000) 3.260 3.350 ( 0.118 3.258 0.000) 3.260 3.363 ( -1.480 -1.043 0.000) 1.811 3.363 ( -1.480 1.043 0.000) 1.811 3.395 ( 1.360 -1.681 0.000) 2.162 3.395 ( 1.360 1.681 0.000) 2.162 3.434 ( -0.074 -3.746 0.000) 3.746 3.434 ( -0.074 3.746 0.000) 3.746 3.438 ( -1.484 -2.106 0.000) 2.577 3.438 ( -1.484 2.106 0.000) 2.577 3.522 ( -3.589 -3.539 0.000) 5.040 3.522 ( -3.589 3.539 0.000) 5.040 3.568 ( -1.519 -1.121 0.000) 1.888 3.568 ( -1.519 1.121 0.000) 1.888 3.571 ( 1.905 -1.673 0.000) 2.535 3.571 ( 1.905 1.673 0.000) 2.535 3.628 ( 0.950 -2.773 0.000) 2.931 3.628 ( 0.950 2.773 0.000) 2.931 3.638 ( -0.529 -1.364 0.000) 1.463 3.638 ( -0.529 1.364 0.000) 1.463 3.685 ( 0.754 -0.924 0.000) 1.192 3.685 ( 0.754 0.924 0.000) 1.192 3.704 ( 0.989 -1.675 0.000) 1.945 3.704 ( 0.989 1.675 0.000) 1.945 3.841 ( -0.482 -1.589 0.000) 1.660 3.841 ( -0.482 1.589 0.000) 1.660 3.847 ( 0.262 -1.122 0.000) 1.152 3.847 ( 0.262 1.122 0.000) 1.152 3.862 ( 1.092 -2.283 0.000) 2.530 3.862 ( 1.092 2.283 0.000) 2.530 3.999 ( 0.941 -2.327 0.000) 2.510 3.999 ( 0.941 2.327 0.000) 2.510 4.032 ( -2.602 -1.340 0.000) 2.927 4.032 ( -2.602 1.340 0.000) 2.927 4.117 ( 1.857 -1.168 0.000) 2.193 4.117 ( 1.857 1.168 0.000) 2.193 4.121 ( -1.367 -1.642 0.000) 2.136 4.121 ( -1.367 1.642 0.000) 2.136 4.199 ( 1.501 -1.988 0.000) 2.492 4.199 ( 1.501 1.988 0.000) 2.492 4.232 ( 4.286 -3.390 0.000) 5.464 4.232 ( 4.286 3.390 0.000) 5.464 4.295 ( 2.566 -3.748 0.000) 4.542 4.295 ( 2.566 3.748 0.000) 4.542 4.304 ( -0.426 -0.094 0.000) 0.436 4.304 ( -0.426 0.094 0.000) 0.436 4.345 ( 3.241 -0.766 0.000) 3.331 4.345 ( 3.241 0.766 0.000) 3.331 4.396 ( -0.402 -2.263 0.000) 2.298 4.396 ( -0.402 2.263 0.000) 2.298 4.402 ( -0.803 -2.403 0.000) 2.534 4.402 ( -0.803 2.403 0.000) 2.534 4.446 ( -0.489 -0.937 0.000) 1.057 4.446 ( -0.489 0.937 0.000) 1.057 4.469 ( -0.134 -0.775 0.000) 0.787 4.469 ( -0.134 0.775 0.000) 0.787 4.676 ( -2.597 -4.093 0.000) 4.848 4.676 ( -2.597 4.093 0.000) 4.848 4.682 ( -4.475 -2.183 0.000) 4.979 4.682 ( -4.475 2.183 0.000) 4.979 4.778 ( -1.213 -0.615 0.000) 1.360 4.778 ( -1.213 0.615 0.000) 1.360 4.779 ( -0.721 -1.526 0.000) 1.688 4.779 ( -0.721 1.526 0.000) 1.688 4.868 ( 0.181 -2.368 0.000) 2.375 4.868 ( 0.181 2.368 0.000) 2.375 5.031 ( 2.373 -1.369 0.000) 2.739 5.031 ( 2.373 1.369 0.000) 2.739 5.044 ( 1.118 -2.335 0.000) 2.589 5.044 ( 1.118 2.335 0.000) 2.589 5.124 ( -0.945 -3.820 0.000) 3.936 5.124 ( -0.945 3.820 0.000) 3.936 5.401 ( 0.651 -1.405 0.000) 1.549 5.401 ( 0.651 1.405 0.000) 1.549 5.450 ( 0.687 -3.041 0.000) 3.118 5.450 ( 0.687 3.041 0.000) 3.118 5.507 ( 1.182 -2.978 0.000) 3.204 5.507 ( 1.182 2.978 0.000) 3.204 5.598 ( -0.903 -3.120 0.000) 3.248 5.598 ( -0.903 3.120 0.000) 3.248 5.781 ( 0.048 -0.131 0.000) 0.139 5.781 ( 0.048 0.131 0.000) 0.139 5.785 ( -0.029 -0.082 0.000) 0.087 5.785 ( -0.029 0.082 0.000) 0.087 6.491 ( -0.034 -0.064 0.000) 0.072 6.491 ( -0.034 0.064 0.000) 0.072 6.592 ( 0.023 -0.428 0.000) 0.429 6.592 ( 0.023 0.428 0.000) 0.429 ======================= Grid point 14 (9/27) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 15 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( 0.000 0.000 0.000) 0.000 0.861 ( 0.000 0.000 0.000) 0.000 1.087 ( 0.000 -0.000 0.000) 0.000 1.087 ( 0.000 0.000 0.000) 0.000 1.135 ( -0.000 0.000 0.000) 0.000 1.135 ( 0.000 0.000 0.000) 0.000 1.153 ( 0.000 -0.000 0.000) 0.000 1.153 ( 0.000 0.000 0.000) 0.000 1.275 ( 0.000 0.000 0.000) 0.000 1.275 ( 0.000 0.000 0.000) 0.000 1.378 ( 0.000 0.000 0.000) 0.000 1.378 ( 0.000 0.000 0.000) 0.000 1.482 ( 0.000 0.000 0.000) 0.000 1.482 ( 0.000 0.000 0.000) 0.000 1.501 ( -0.000 0.000 0.000) 0.000 1.501 ( 0.000 0.000 0.000) 0.000 1.612 ( 0.000 0.000 0.000) 0.000 1.612 ( 0.000 0.000 0.000) 0.000 1.628 ( 0.000 -0.000 0.000) 0.000 1.628 ( 0.000 0.000 0.000) 0.000 1.728 ( 0.000 0.000 0.000) 0.000 1.728 ( 0.000 0.000 0.000) 0.000 1.871 ( 0.000 0.000 0.000) 0.000 1.871 ( 0.000 0.000 0.000) 0.000 1.910 ( -0.000 -0.000 0.000) 0.000 1.910 ( 0.000 0.000 0.000) 0.000 1.936 ( 0.000 0.000 0.000) 0.000 1.936 ( 0.000 0.000 0.000) 0.000 1.947 ( 0.000 -0.000 0.000) 0.000 1.947 ( 0.000 0.000 0.000) 0.000 2.097 ( 0.000 -0.000 0.000) 0.000 2.097 ( 0.000 0.000 0.000) 0.000 2.177 ( 0.000 -0.000 0.000) 0.000 2.177 ( 0.000 0.000 0.000) 0.000 2.180 ( -0.000 0.000 0.000) 0.000 2.180 ( 0.000 0.000 0.000) 0.000 2.227 ( 0.000 0.000 0.000) 0.000 2.227 ( 0.000 0.000 0.000) 0.000 2.306 ( 0.000 0.000 0.000) 0.000 2.306 ( 0.000 0.000 0.000) 0.000 2.356 ( 0.000 0.000 0.000) 0.000 2.356 ( 0.000 0.000 0.000) 0.000 2.364 ( -0.000 -0.000 0.000) 0.000 2.364 ( -0.000 0.000 0.000) 0.000 2.546 ( 0.000 -0.000 0.000) 0.000 2.546 ( 0.000 0.000 0.000) 0.000 2.565 ( -0.000 0.000 0.000) 0.000 2.565 ( 0.000 0.000 0.000) 0.000 2.570 ( 0.000 -0.000 0.000) 0.000 2.570 ( 0.000 -0.000 0.000) 0.000 2.603 ( -0.000 -0.000 0.000) 0.000 2.603 ( 0.000 0.000 0.000) 0.000 2.674 ( 0.000 -0.000 0.000) 0.000 2.674 ( 0.000 0.000 0.000) 0.000 2.742 ( -0.000 -0.000 0.000) 0.000 2.742 ( -0.000 0.000 0.000) 0.000 2.749 ( 0.000 0.000 0.000) 0.000 2.749 ( 0.000 0.000 0.000) 0.000 2.876 ( -0.000 0.000 0.000) 0.000 2.876 ( 0.000 0.000 0.000) 0.000 2.890 ( -0.000 0.000 0.000) 0.000 2.890 ( 0.000 -0.000 0.000) 0.000 2.955 ( 0.000 0.000 0.000) 0.000 2.955 ( 0.000 0.000 0.000) 0.000 2.964 ( -0.000 -0.000 0.000) 0.000 2.964 ( -0.000 0.000 0.000) 0.000 3.009 ( 0.000 -0.000 0.000) 0.000 3.009 ( 0.000 0.000 0.000) 0.000 3.018 ( 0.000 0.000 0.000) 0.000 3.018 ( 0.000 0.000 0.000) 0.000 3.089 ( 0.000 -0.000 0.000) 0.000 3.089 ( 0.000 0.000 0.000) 0.000 3.117 ( -0.000 0.000 0.000) 0.000 3.117 ( 0.000 0.000 0.000) 0.000 3.179 ( -0.000 0.000 0.000) 0.000 3.179 ( 0.000 0.000 0.000) 0.000 3.218 ( 0.000 -0.000 0.000) 0.000 3.218 ( 0.000 0.000 0.000) 0.000 3.323 ( -0.000 0.000 0.000) 0.000 3.323 ( 0.000 0.000 0.000) 0.000 3.354 ( -0.000 0.000 0.000) 0.000 3.354 ( 0.000 0.000 0.000) 0.000 3.372 ( -0.000 -0.000 0.000) 0.000 3.372 ( 0.000 -0.000 0.000) 0.000 3.407 ( -0.000 0.000 0.000) 0.000 3.407 ( 0.000 0.000 0.000) 0.000 3.415 ( 0.000 0.000 0.000) 0.000 3.415 ( 0.000 0.000 0.000) 0.000 3.434 ( 0.000 0.000 0.000) 0.000 3.434 ( -0.000 0.000 0.000) 0.000 3.478 ( -0.000 -0.000 0.000) 0.000 3.478 ( 0.000 0.000 0.000) 0.000 3.527 ( 0.000 0.000 0.000) 0.000 3.527 ( 0.000 0.000 0.000) 0.000 3.589 ( 0.000 0.000 0.000) 0.000 3.589 ( 0.000 0.000 0.000) 0.000 3.624 ( 0.000 0.000 0.000) 0.000 3.624 ( 0.000 0.000 0.000) 0.000 3.645 ( 0.000 0.000 0.000) 0.000 3.645 ( 0.000 0.000 0.000) 0.000 3.709 ( 0.000 -0.000 0.000) 0.000 3.709 ( 0.000 0.000 0.000) 0.000 3.742 ( 0.000 0.000 0.000) 0.000 3.742 ( 0.000 0.000 0.000) 0.000 3.795 ( -0.000 -0.000 0.000) 0.000 3.795 ( -0.000 0.000 0.000) 0.000 3.851 ( 0.000 -0.000 0.000) 0.000 3.851 ( 0.000 0.000 0.000) 0.000 3.881 ( 0.000 0.000 0.000) 0.000 3.881 ( 0.000 0.000 0.000) 0.000 3.957 ( -0.000 0.000 0.000) 0.000 3.957 ( 0.000 0.000 0.000) 0.000 4.089 ( -0.000 0.000 0.000) 0.000 4.089 ( 0.000 0.000 0.000) 0.000 4.102 ( -0.000 0.000 0.000) 0.000 4.102 ( 0.000 0.000 0.000) 0.000 4.104 ( 0.000 0.000 0.000) 0.000 4.104 ( 0.000 0.000 0.000) 0.000 4.217 ( 0.000 0.000 0.000) 0.000 4.217 ( 0.000 0.000 0.000) 0.000 4.296 ( -0.000 -0.000 0.000) 0.000 4.296 ( 0.000 0.000 0.000) 0.000 4.299 ( 0.000 -0.000 0.000) 0.000 4.299 ( 0.000 0.000 0.000) 0.000 4.319 ( 0.000 -0.000 0.000) 0.000 4.319 ( 0.000 0.000 0.000) 0.000 4.381 ( -0.000 -0.000 0.000) 0.000 4.381 ( 0.000 0.000 0.000) 0.000 4.395 ( 0.000 -0.000 0.000) 0.000 4.395 ( 0.000 0.000 0.000) 0.000 4.416 ( 0.000 -0.000 0.000) 0.000 4.416 ( 0.000 0.000 0.000) 0.000 4.430 ( 0.000 -0.000 0.000) 0.000 4.430 ( 0.000 0.000 0.000) 0.000 4.494 ( 0.000 0.000 0.000) 0.000 4.494 ( 0.000 0.000 0.000) 0.000 4.587 ( 0.000 0.000 0.000) 0.000 4.587 ( 0.000 0.000 0.000) 0.000 4.631 ( 0.000 0.000 0.000) 0.000 4.631 ( 0.000 0.000 0.000) 0.000 4.761 ( 0.000 0.000 0.000) 0.000 4.761 ( 0.000 0.000 0.000) 0.000 4.784 ( 0.000 -0.000 0.000) 0.000 4.784 ( 0.000 0.000 0.000) 0.000 4.880 ( 0.000 -0.000 0.000) 0.000 4.880 ( 0.000 0.000 0.000) 0.000 5.042 ( 0.000 0.000 0.000) 0.000 5.042 ( 0.000 0.000 0.000) 0.000 5.054 ( 0.000 0.000 0.000) 0.000 5.054 ( 0.000 0.000 0.000) 0.000 5.122 ( 0.000 0.000 0.000) 0.000 5.122 ( 0.000 0.000 0.000) 0.000 5.410 ( 0.000 0.000 0.000) 0.000 5.410 ( 0.000 0.000 0.000) 0.000 5.448 ( -0.000 -0.000 0.000) 0.000 5.448 ( 0.000 0.000 0.000) 0.000 5.548 ( 0.000 -0.000 0.000) 0.000 5.548 ( 0.000 0.000 0.000) 0.000 5.570 ( -0.000 -0.000 0.000) 0.000 5.570 ( 0.000 0.000 0.000) 0.000 5.782 ( 0.000 0.000 0.000) 0.000 5.782 ( 0.000 0.000 0.000) 0.000 5.785 ( -0.000 0.000 0.000) 0.000 5.785 ( 0.000 0.000 0.000) 0.000 6.491 ( 0.000 0.000 0.000) 0.000 6.491 ( 0.000 0.000 0.000) 0.000 6.592 ( 0.000 0.000 0.000) 0.000 6.592 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 25 (10/27) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.410 ( 0.000 0.000 21.851) 21.851 0.421 ( 0.000 0.000 22.068) 22.068 0.742 ( 0.000 0.000 37.399) 37.399 0.822 ( 0.000 0.000 2.394) 2.394 0.883 ( 0.000 0.000 -2.872) 2.872 1.205 ( 0.000 0.000 -13.695) 13.695 1.236 ( 0.000 0.000 -3.390) 3.390 1.287 ( 0.000 0.000 0.008) 0.008 1.362 ( 0.000 0.000 -5.413) 5.413 1.402 ( 0.000 0.000 -3.438) 3.438 1.409 ( 0.000 0.000 -0.818) 0.818 1.509 ( 0.000 0.000 7.522) 7.522 1.562 ( 0.000 0.000 -2.936) 2.936 1.577 ( 0.000 0.000 1.147) 1.147 1.586 ( 0.000 0.000 -3.431) 3.431 1.625 ( 0.000 0.000 9.717) 9.717 1.632 ( 0.000 0.000 -8.917) 8.917 1.641 ( 0.000 0.000 -6.669) 6.669 1.746 ( 0.000 0.000 0.814) 0.814 1.751 ( 0.000 0.000 4.005) 4.005 1.815 ( 0.000 0.000 -0.107) 0.107 1.815 ( 0.000 0.000 -3.142) 3.142 1.828 ( 0.000 0.000 3.191) 3.191 1.915 ( 0.000 0.000 14.157) 14.157 1.922 ( 0.000 0.000 1.919) 1.919 1.948 ( 0.000 0.000 -0.546) 0.546 1.953 ( 0.000 0.000 -6.938) 6.938 1.956 ( 0.000 0.000 0.160) 0.160 1.976 ( 0.000 0.000 0.343) 0.343 2.007 ( 0.000 0.000 -6.981) 6.981 2.049 ( 0.000 0.000 -1.727) 1.727 2.103 ( 0.000 0.000 7.539) 7.539 2.119 ( 0.000 0.000 1.972) 1.972 2.125 ( 0.000 0.000 4.999) 4.999 2.177 ( 0.000 0.000 4.957) 4.957 2.224 ( 0.000 0.000 -2.098) 2.098 2.270 ( 0.000 0.000 -2.599) 2.599 2.312 ( 0.000 0.000 -0.559) 0.559 2.326 ( 0.000 0.000 1.498) 1.498 2.347 ( 0.000 0.000 -3.541) 3.541 2.370 ( 0.000 0.000 -2.343) 2.343 2.378 ( 0.000 0.000 -0.505) 0.505 2.450 ( 0.000 0.000 -0.494) 0.494 2.453 ( 0.000 0.000 -5.599) 5.599 2.475 ( 0.000 0.000 5.061) 5.061 2.501 ( 0.000 0.000 0.097) 0.097 2.559 ( 0.000 0.000 11.865) 11.865 2.562 ( 0.000 0.000 5.875) 5.875 2.601 ( 0.000 0.000 2.398) 2.398 2.607 ( 0.000 0.000 -4.048) 4.048 2.617 ( 0.000 0.000 4.139) 4.139 2.691 ( 0.000 0.000 8.077) 8.077 2.700 ( 0.000 0.000 -6.246) 6.246 2.719 ( 0.000 0.000 -1.907) 1.907 2.720 ( 0.000 0.000 -0.565) 0.565 2.785 ( 0.000 0.000 2.152) 2.152 2.833 ( 0.000 0.000 4.290) 4.290 2.866 ( 0.000 0.000 4.626) 4.626 2.875 ( 0.000 0.000 8.156) 8.156 2.887 ( 0.000 0.000 1.067) 1.067 2.888 ( 0.000 0.000 3.985) 3.985 2.920 ( 0.000 0.000 -1.203) 1.203 2.934 ( 0.000 0.000 -1.609) 1.609 2.941 ( 0.000 0.000 -2.350) 2.350 2.981 ( 0.000 0.000 1.155) 1.155 2.988 ( 0.000 0.000 4.152) 4.152 3.002 ( 0.000 0.000 2.133) 2.133 3.028 ( 0.000 0.000 -3.386) 3.386 3.032 ( 0.000 0.000 -4.897) 4.897 3.064 ( 0.000 0.000 0.930) 0.930 3.085 ( 0.000 0.000 0.862) 0.862 3.086 ( 0.000 0.000 -0.214) 0.214 3.133 ( 0.000 0.000 3.254) 3.254 3.160 ( 0.000 0.000 1.983) 1.983 3.168 ( 0.000 0.000 -2.605) 2.605 3.174 ( 0.000 0.000 -3.277) 3.277 3.189 ( 0.000 0.000 2.266) 2.266 3.198 ( 0.000 0.000 -1.541) 1.541 3.205 ( 0.000 0.000 -3.674) 3.674 3.219 ( 0.000 0.000 -1.012) 1.012 3.268 ( 0.000 0.000 -0.082) 0.082 3.274 ( 0.000 0.000 -3.276) 3.276 3.276 ( 0.000 0.000 -4.346) 4.346 3.305 ( 0.000 0.000 2.024) 2.024 3.370 ( 0.000 0.000 -1.442) 1.442 3.378 ( 0.000 0.000 0.027) 0.027 3.381 ( 0.000 0.000 0.496) 0.496 3.403 ( 0.000 0.000 4.994) 4.994 3.406 ( 0.000 0.000 0.275) 0.275 3.440 ( 0.000 0.000 -1.201) 1.201 3.453 ( 0.000 0.000 0.586) 0.586 3.459 ( 0.000 0.000 -1.824) 1.824 3.488 ( 0.000 0.000 4.597) 4.597 3.501 ( 0.000 0.000 -3.837) 3.837 3.532 ( 0.000 0.000 -1.707) 1.707 3.570 ( 0.000 0.000 -4.739) 4.739 3.578 ( 0.000 0.000 -5.487) 5.487 3.583 ( 0.000 0.000 -0.401) 0.401 3.621 ( 0.000 0.000 2.040) 2.040 3.659 ( 0.000 0.000 -0.621) 0.621 3.688 ( 0.000 0.000 -2.080) 2.080 3.744 ( 0.000 0.000 1.403) 1.403 3.767 ( 0.000 0.000 2.432) 2.432 3.778 ( 0.000 0.000 3.473) 3.473 3.786 ( 0.000 0.000 1.698) 1.698 3.814 ( 0.000 0.000 3.044) 3.044 3.823 ( 0.000 0.000 5.919) 5.919 3.834 ( 0.000 0.000 -1.475) 1.475 3.889 ( 0.000 0.000 -7.338) 7.338 3.894 ( 0.000 0.000 -8.033) 8.033 3.903 ( 0.000 0.000 -7.851) 7.851 3.920 ( 0.000 0.000 1.156) 1.156 3.964 ( 0.000 0.000 0.560) 0.560 3.984 ( 0.000 0.000 -0.537) 0.537 4.030 ( 0.000 0.000 3.596) 3.596 4.050 ( 0.000 0.000 -3.317) 3.317 4.100 ( 0.000 0.000 -1.600) 1.600 4.102 ( 0.000 0.000 4.086) 4.086 4.153 ( 0.000 0.000 2.564) 2.564 4.185 ( 0.000 0.000 -4.256) 4.256 4.197 ( 0.000 0.000 -5.159) 5.159 4.207 ( 0.000 0.000 -1.562) 1.562 4.269 ( 0.000 0.000 -5.803) 5.803 4.280 ( 0.000 0.000 -5.065) 5.065 4.306 ( 0.000 0.000 -4.206) 4.206 4.315 ( 0.000 0.000 -0.898) 0.898 4.339 ( 0.000 0.000 -8.153) 8.153 4.344 ( 0.000 0.000 -4.714) 4.714 4.356 ( 0.000 0.000 -4.001) 4.001 4.403 ( 0.000 0.000 2.334) 2.334 4.427 ( 0.000 0.000 -1.344) 1.344 4.451 ( 0.000 0.000 -1.241) 1.241 4.455 ( 0.000 0.000 -0.396) 0.396 4.523 ( 0.000 0.000 -7.610) 7.610 4.538 ( 0.000 0.000 7.945) 7.945 4.550 ( 0.000 0.000 5.285) 5.285 4.602 ( 0.000 0.000 -3.162) 3.162 4.687 ( 0.000 0.000 2.790) 2.790 4.691 ( 0.000 0.000 6.812) 6.812 4.697 ( 0.000 0.000 -8.022) 8.022 4.730 ( 0.000 0.000 2.197) 2.197 4.767 ( 0.000 0.000 6.819) 6.819 4.797 ( 0.000 0.000 3.531) 3.531 4.839 ( 0.000 0.000 -2.689) 2.689 4.846 ( 0.000 0.000 -2.420) 2.420 4.876 ( 0.000 0.000 -5.553) 5.553 4.894 ( 0.000 0.000 1.244) 1.244 5.008 ( 0.000 0.000 4.975) 4.975 5.045 ( 0.000 0.000 4.841) 4.841 5.090 ( 0.000 0.000 -0.669) 0.669 5.184 ( 0.000 0.000 -4.858) 4.858 5.229 ( 0.000 0.000 -1.233) 1.233 5.267 ( 0.000 0.000 -2.717) 2.717 5.293 ( 0.000 0.000 -7.416) 7.416 5.358 ( 0.000 0.000 4.119) 4.119 5.411 ( 0.000 0.000 4.761) 4.761 5.446 ( 0.000 0.000 1.541) 1.541 5.523 ( 0.000 0.000 -1.396) 1.396 5.532 ( 0.000 0.000 -1.148) 1.148 5.713 ( 0.000 0.000 0.075) 0.075 5.832 ( 0.000 0.000 4.183) 4.183 5.835 ( 0.000 0.000 4.355) 4.355 5.841 ( 0.000 0.000 5.253) 5.253 6.280 ( 0.000 0.000 -2.331) 2.331 6.492 ( 0.000 0.000 -0.062) 0.062 6.494 ( 0.000 0.000 0.581) 0.581 6.566 ( 0.000 0.000 -0.970) 0.970 6.592 ( 0.000 0.000 -1.636) 1.636 ======================= Grid point 26 (11/27) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 15.495 0.000 13.441) 20.512 0.625 ( 16.385 0.000 13.322) 21.118 0.878 ( 8.056 0.000 2.771) 8.519 0.891 ( 1.013 0.000 -4.007) 4.133 1.006 ( 12.655 0.000 14.944) 19.582 1.208 ( -4.118 0.000 1.386) 4.345 1.208 ( -3.635 0.000 -5.617) 6.691 1.257 ( -3.563 0.000 -2.750) 4.501 1.300 ( -2.819 0.000 -3.582) 4.559 1.352 ( -3.037 0.000 -0.593) 3.094 1.362 ( -6.877 0.000 1.432) 7.024 1.369 ( 0.264 0.000 -3.517) 3.527 1.498 ( -2.872 0.000 5.836) 6.504 1.501 ( -8.561 0.000 -3.547) 9.267 1.535 ( -1.279 0.000 -0.353) 1.327 1.597 ( -1.594 0.000 0.405) 1.645 1.669 ( -3.071 0.000 -1.008) 3.232 1.691 ( 3.478 0.000 1.035) 3.629 1.727 ( 1.599 0.000 -0.486) 1.671 1.739 ( -2.398 0.000 4.625) 5.210 1.763 ( -5.492 0.000 0.338) 5.503 1.790 ( -4.067 0.000 -3.034) 5.074 1.832 ( -4.353 0.000 -9.336) 10.300 1.856 ( 2.757 0.000 1.143) 2.984 1.876 ( -4.497 0.000 -1.304) 4.682 1.903 ( -1.689 0.000 -1.317) 2.142 1.944 ( -3.323 0.000 9.829) 10.375 1.982 ( 0.674 0.000 -0.390) 0.779 2.020 ( 4.309 0.000 -4.881) 6.511 2.020 ( 0.774 0.000 4.513) 4.578 2.063 ( 3.529 0.000 1.663) 3.901 2.074 ( -0.017 0.000 0.626) 0.626 2.145 ( 1.213 0.000 3.771) 3.961 2.145 ( 5.207 0.000 2.652) 5.844 2.221 ( -0.519 0.000 3.176) 3.218 2.257 ( -1.073 0.000 2.108) 2.366 2.292 ( 2.279 0.000 -4.735) 5.254 2.303 ( -4.289 0.000 -1.784) 4.645 2.308 ( -4.310 0.000 3.375) 5.474 2.350 ( 1.404 0.000 3.144) 3.443 2.359 ( 4.105 0.000 3.720) 5.540 2.426 ( 0.610 0.000 1.378) 1.507 2.448 ( 0.775 0.000 5.466) 5.520 2.451 ( 3.018 0.000 1.183) 3.242 2.470 ( 3.297 0.000 -1.353) 3.564 2.533 ( -2.431 0.000 1.392) 2.801 2.561 ( 0.854 0.000 -1.253) 1.516 2.574 ( 1.955 0.000 2.344) 3.052 2.595 ( -0.275 0.000 -1.216) 1.247 2.608 ( 0.288 0.000 4.209) 4.219 2.667 ( -5.040 0.000 -1.982) 5.415 2.672 ( -3.574 0.000 2.282) 4.241 2.709 ( 0.024 0.000 -0.461) 0.462 2.713 ( -1.849 0.000 1.724) 2.528 2.753 ( -3.381 0.000 4.183) 5.378 2.761 ( 0.448 0.000 -2.131) 2.178 2.779 ( -0.717 0.000 1.992) 2.117 2.787 ( -0.658 0.000 -2.211) 2.306 2.822 ( -2.203 0.000 5.064) 5.522 2.827 ( -1.811 0.000 2.525) 3.108 2.875 ( -0.840 0.000 3.911) 4.000 2.883 ( -2.070 0.000 0.353) 2.100 2.901 ( -0.200 0.000 2.618) 2.625 2.934 ( -3.458 0.000 2.073) 4.032 2.961 ( 2.383 0.000 -2.328) 3.332 2.975 ( 4.303 0.000 4.246) 6.045 2.988 ( 0.604 0.000 2.089) 2.175 3.030 ( 2.225 0.000 -1.844) 2.890 3.032 ( 0.394 0.000 0.522) 0.654 3.044 ( 0.228 0.000 -0.859) 0.889 3.105 ( -3.353 0.000 -2.788) 4.361 3.133 ( 2.418 0.000 -1.072) 2.645 3.156 ( 0.309 0.000 -1.284) 1.320 3.169 ( 2.406 0.000 0.454) 2.448 3.184 ( -2.281 0.000 0.586) 2.355 3.192 ( -1.680 0.000 -4.171) 4.496 3.207 ( 4.765 0.000 0.127) 4.766 3.223 ( 0.362 0.000 -2.841) 2.864 3.258 ( -1.053 0.000 -0.081) 1.056 3.286 ( 3.071 0.000 1.901) 3.612 3.300 ( 0.706 0.000 -0.653) 0.961 3.311 ( -3.222 0.000 -1.405) 3.515 3.322 ( 4.275 0.000 -2.114) 4.769 3.338 ( 3.118 0.000 0.438) 3.148 3.356 ( 2.670 0.000 1.937) 3.298 3.356 ( -0.648 0.000 -1.903) 2.011 3.364 ( 0.035 0.000 0.886) 0.886 3.396 ( 0.649 0.000 -2.110) 2.207 3.407 ( 3.204 0.000 -2.496) 4.062 3.443 ( -1.142 0.000 -2.755) 2.982 3.482 ( 0.223 0.000 -2.869) 2.877 3.512 ( 2.761 0.000 -0.783) 2.870 3.515 ( 3.744 0.000 -0.991) 3.873 3.519 ( 3.810 0.000 0.977) 3.933 3.556 ( 1.139 0.000 -4.233) 4.383 3.563 ( -0.043 0.000 -1.182) 1.183 3.618 ( -0.458 0.000 2.315) 2.360 3.636 ( 6.583 0.000 -1.120) 6.677 3.645 ( -0.572 0.000 1.473) 1.580 3.656 ( 0.258 0.000 -1.119) 1.148 3.675 ( 1.559 0.000 -2.753) 3.164 3.739 ( -0.851 0.000 2.045) 2.215 3.752 ( -2.319 0.000 3.881) 4.521 3.765 ( -0.513 0.000 0.772) 0.927 3.769 ( 0.650 0.000 -0.288) 0.711 3.784 ( -3.467 0.000 4.611) 5.769 3.807 ( -2.409 0.000 1.510) 2.843 3.824 ( -4.583 0.000 -9.261) 10.333 3.825 ( -0.787 0.000 1.623) 1.804 3.844 ( 1.364 0.000 -4.672) 4.867 3.913 ( -0.443 0.000 -3.939) 3.964 3.968 ( -2.154 0.000 -3.407) 4.031 3.977 ( -1.896 0.000 -1.699) 2.546 4.020 ( -4.358 0.000 2.590) 5.070 4.034 ( 1.480 0.000 0.447) 1.546 4.049 ( 2.520 0.000 -0.942) 2.690 4.091 ( -1.352 0.000 2.386) 2.742 4.103 ( 7.061 0.000 -1.448) 7.207 4.135 ( -0.262 0.000 -0.423) 0.497 4.164 ( -1.859 0.000 -6.670) 6.924 4.200 ( -1.063 0.000 -3.742) 3.890 4.214 ( 0.848 0.000 -2.201) 2.358 4.251 ( -1.160 0.000 -3.892) 4.062 4.269 ( 0.944 0.000 -0.361) 1.011 4.304 ( 2.787 0.000 -3.213) 4.253 4.317 ( 1.712 0.000 -3.145) 3.581 4.323 ( -0.165 0.000 -0.149) 0.222 4.358 ( -0.819 0.000 2.699) 2.821 4.380 ( 0.766 0.000 -1.818) 1.973 4.411 ( -0.274 0.000 0.816) 0.860 4.424 ( -0.499 0.000 -1.142) 1.247 4.444 ( -0.638 0.000 -0.038) 0.639 4.467 ( -0.545 0.000 0.914) 1.064 4.486 ( -2.701 0.000 -6.547) 7.082 4.528 ( 1.185 0.000 -2.738) 2.983 4.536 ( -2.385 0.000 0.908) 2.552 4.604 ( -1.562 0.000 -5.124) 5.357 4.652 ( 2.596 0.000 5.327) 5.926 4.696 ( 0.306 0.000 6.907) 6.914 4.701 ( -1.426 0.000 -4.233) 4.467 4.759 ( -1.553 0.000 3.331) 3.676 4.798 ( -0.614 0.000 -2.216) 2.299 4.804 ( -0.303 0.000 2.961) 2.976 4.832 ( 2.313 0.000 -1.771) 2.913 4.832 ( 3.573 0.000 0.635) 3.629 4.894 ( 2.224 0.000 -2.661) 3.468 4.940 ( 2.566 0.000 0.983) 2.748 5.011 ( -5.592 0.000 0.803) 5.650 5.033 ( 0.504 0.000 0.755) 0.908 5.038 ( -0.875 0.000 3.686) 3.789 5.158 ( -2.714 0.000 -2.201) 3.494 5.171 ( -3.957 0.000 -1.625) 4.278 5.303 ( 1.766 0.000 -3.578) 3.990 5.338 ( 2.611 0.000 -7.310) 7.763 5.377 ( -0.367 0.000 3.701) 3.719 5.414 ( 2.862 0.000 2.445) 3.764 5.452 ( -0.051 0.000 1.231) 1.232 5.516 ( -1.141 0.000 -6.739) 6.835 5.597 ( 4.645 0.000 -1.203) 4.798 5.716 ( -0.326 0.000 -0.281) 0.430 5.826 ( -0.136 0.000 3.964) 3.967 5.835 ( -0.468 0.000 4.870) 4.892 5.861 ( 2.309 0.000 5.687) 6.138 6.107 ( -10.009 0.000 7.502) 12.509 6.492 ( 0.016 0.000 0.016) 0.022 6.493 ( -0.027 0.000 0.454) 0.455 6.569 ( 0.292 0.000 -1.074) 1.113 6.587 ( -0.395 0.000 -1.555) 1.605 ======================= Grid point 27 (12/27) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( -5.667 0.000 1.847) 5.961 0.893 ( 5.667 0.000 1.847) 5.961 0.958 ( -12.633 0.000 5.038) 13.601 0.958 ( 12.633 0.000 5.038) 13.601 1.062 ( -8.089 0.000 -1.979) 8.327 1.062 ( 8.089 0.000 -1.979) 8.327 1.106 ( -4.499 0.000 0.730) 4.558 1.106 ( 4.499 0.000 0.730) 4.558 1.300 ( -0.335 0.000 2.341) 2.365 1.300 ( 0.335 0.000 2.341) 2.365 1.367 ( -0.209 0.000 -4.849) 4.854 1.367 ( 0.209 0.000 -4.849) 4.854 1.534 ( -3.708 0.000 2.136) 4.279 1.534 ( 3.708 0.000 2.136) 4.279 1.546 ( -1.671 0.000 1.518) 2.258 1.546 ( 1.671 0.000 1.518) 2.258 1.595 ( -8.203 0.000 -3.168) 8.793 1.595 ( 8.203 0.000 -3.168) 8.793 1.709 ( -1.059 0.000 -1.250) 1.638 1.709 ( 1.059 0.000 -1.250) 1.638 1.721 ( -0.997 0.000 -1.194) 1.555 1.721 ( 0.997 0.000 -1.194) 1.555 1.806 ( -1.964 0.000 1.824) 2.680 1.806 ( 1.964 0.000 1.824) 2.680 1.909 ( -2.054 0.000 4.831) 5.250 1.909 ( 2.054 0.000 4.831) 5.250 1.973 ( -4.118 0.000 -0.381) 4.135 1.973 ( 4.118 0.000 -0.381) 4.135 2.040 ( -0.217 0.000 -1.765) 1.778 2.040 ( 0.217 0.000 -1.765) 1.778 2.113 ( -8.212 0.000 6.362) 10.388 2.113 ( 8.212 0.000 6.362) 10.388 2.149 ( -2.696 0.000 0.987) 2.871 2.149 ( 2.696 0.000 0.987) 2.871 2.204 ( -0.358 0.000 4.522) 4.536 2.204 ( 0.358 0.000 4.522) 4.536 2.261 ( -0.515 0.000 4.056) 4.088 2.261 ( 0.515 0.000 4.056) 4.088 2.343 ( -7.533 0.000 -3.710) 8.397 2.343 ( 7.533 0.000 -3.710) 8.397 2.385 ( -0.508 0.000 3.114) 3.155 2.385 ( 0.508 0.000 3.114) 3.155 2.469 ( -2.144 0.000 5.769) 6.154 2.469 ( 2.144 0.000 5.769) 6.154 2.547 ( -1.801 0.000 -0.618) 1.904 2.547 ( 1.801 0.000 -0.618) 1.904 2.566 ( -0.827 0.000 2.297) 2.441 2.566 ( 0.827 0.000 2.297) 2.441 2.602 ( -0.752 0.000 -1.877) 2.022 2.602 ( 0.752 0.000 -1.877) 2.022 2.650 ( -0.160 0.000 -0.291) 0.332 2.650 ( 0.160 0.000 -0.291) 0.332 2.685 ( -3.988 0.000 2.225) 4.567 2.685 ( 3.988 0.000 2.225) 4.567 2.725 ( -0.040 0.000 -0.034) 0.052 2.725 ( 0.040 0.000 -0.034) 0.052 2.773 ( -0.741 0.000 -2.570) 2.675 2.773 ( 0.741 0.000 -2.570) 2.675 2.790 ( -2.185 0.000 0.569) 2.257 2.790 ( 2.185 0.000 0.569) 2.257 2.852 ( -0.707 0.000 2.895) 2.980 2.852 ( 0.707 0.000 2.895) 2.980 2.950 ( -0.738 0.000 1.544) 1.712 2.950 ( 0.738 0.000 1.544) 1.712 2.993 ( -0.413 0.000 2.347) 2.383 2.993 ( 0.413 0.000 2.347) 2.383 3.046 ( -4.444 0.000 -1.904) 4.834 3.046 ( 4.444 0.000 -1.904) 4.834 3.067 ( -3.204 0.000 0.593) 3.258 3.067 ( 3.204 0.000 0.593) 3.258 3.099 ( -2.391 0.000 0.835) 2.532 3.099 ( 2.391 0.000 0.835) 2.532 3.140 ( -5.618 0.000 -0.234) 5.622 3.140 ( 5.618 0.000 -0.234) 5.622 3.174 ( -2.900 0.000 -3.114) 4.256 3.174 ( 2.900 0.000 -3.114) 4.256 3.222 ( -2.010 0.000 0.646) 2.111 3.222 ( 2.010 0.000 0.646) 2.111 3.285 ( -0.231 0.000 -0.903) 0.932 3.285 ( 0.231 0.000 -0.903) 0.932 3.297 ( -1.011 0.000 -1.147) 1.529 3.297 ( 1.011 0.000 -1.147) 1.529 3.352 ( -0.235 0.000 -0.330) 0.405 3.352 ( 0.235 0.000 -0.330) 0.405 3.370 ( -0.827 0.000 -3.149) 3.256 3.370 ( 0.827 0.000 -3.149) 3.256 3.437 ( -2.182 0.000 -0.798) 2.324 3.437 ( 2.182 0.000 -0.798) 2.324 3.459 ( -3.643 0.000 0.937) 3.761 3.459 ( 3.643 0.000 0.937) 3.761 3.485 ( -1.122 0.000 -3.188) 3.380 3.485 ( 1.122 0.000 -3.188) 3.380 3.552 ( -1.823 0.000 -1.084) 2.120 3.552 ( 1.823 0.000 -1.084) 2.120 3.582 ( -2.757 0.000 -0.355) 2.780 3.582 ( 2.757 0.000 -0.355) 2.780 3.635 ( -2.736 0.000 1.608) 3.174 3.635 ( 2.736 0.000 1.608) 3.174 3.686 ( -3.190 0.000 -7.743) 8.374 3.686 ( 3.190 0.000 -7.743) 8.374 3.704 ( -2.571 0.000 3.545) 4.379 3.704 ( 2.571 0.000 3.545) 4.379 3.719 ( -2.203 0.000 -0.241) 2.216 3.719 ( 2.203 0.000 -0.241) 2.216 3.748 ( -0.785 0.000 1.342) 1.555 3.748 ( 0.785 0.000 1.342) 1.555 3.796 ( -0.608 0.000 1.170) 1.318 3.796 ( 0.608 0.000 1.170) 1.318 3.860 ( -6.361 0.000 0.630) 6.393 3.860 ( 6.361 0.000 0.630) 6.393 3.915 ( -0.517 0.000 -1.282) 1.382 3.915 ( 0.517 0.000 -1.282) 1.382 3.927 ( -3.536 0.000 -5.087) 6.196 3.927 ( 3.536 0.000 -5.087) 6.196 4.068 ( -1.198 0.000 1.821) 2.180 4.068 ( 1.198 0.000 1.821) 2.180 4.101 ( -2.532 0.000 -1.279) 2.837 4.101 ( 2.532 0.000 -1.279) 2.837 4.171 ( -0.942 0.000 -1.709) 1.951 4.171 ( 0.942 0.000 -1.709) 1.951 4.212 ( -2.711 0.000 -5.846) 6.444 4.212 ( 2.711 0.000 -5.846) 6.444 4.278 ( -0.283 0.000 2.343) 2.360 4.278 ( 0.283 0.000 2.343) 2.360 4.341 ( -4.984 0.000 -3.003) 5.819 4.341 ( 4.984 0.000 -3.003) 5.819 4.350 ( -0.267 0.000 0.408) 0.487 4.350 ( 0.267 0.000 0.408) 0.487 4.375 ( -1.253 0.000 3.396) 3.619 4.375 ( 1.253 0.000 3.396) 3.619 4.429 ( -0.931 0.000 -0.952) 1.332 4.429 ( 0.931 0.000 -0.952) 1.332 4.450 ( -0.284 0.000 -3.607) 3.618 4.450 ( 0.284 0.000 -3.607) 3.618 4.515 ( -1.305 0.000 -2.165) 2.528 4.515 ( 1.305 0.000 -2.165) 2.528 4.638 ( -3.533 0.000 -7.206) 8.025 4.638 ( 3.533 0.000 -7.206) 8.025 4.698 ( -0.989 0.000 2.949) 3.110 4.698 ( 0.989 0.000 2.949) 3.110 4.769 ( -0.993 0.000 2.770) 2.943 4.769 ( 0.993 0.000 2.770) 2.943 4.810 ( -2.331 0.000 0.275) 2.347 4.810 ( 2.331 0.000 0.275) 2.347 4.903 ( -2.846 0.000 -0.400) 2.874 4.903 ( 2.846 0.000 -0.400) 2.874 4.978 ( -0.140 0.000 1.557) 1.563 4.978 ( 0.140 0.000 1.557) 1.563 5.035 ( -1.367 0.000 3.526) 3.782 5.035 ( 1.367 0.000 3.526) 3.782 5.106 ( -0.607 0.000 -2.575) 2.646 5.106 ( 0.607 0.000 -2.575) 2.646 5.333 ( -1.348 0.000 -1.467) 1.992 5.333 ( 1.348 0.000 -1.467) 1.992 5.424 ( -2.771 0.000 -1.620) 3.210 5.424 ( 2.771 0.000 -1.620) 3.210 5.474 ( -2.610 0.000 -3.411) 4.295 5.474 ( 2.610 0.000 -3.411) 4.295 5.682 ( -3.062 0.000 -1.384) 3.360 5.682 ( 3.062 0.000 -1.384) 3.360 5.827 ( -0.240 0.000 4.235) 4.241 5.827 ( 0.240 0.000 4.235) 4.241 5.943 ( -5.849 0.000 7.743) 9.703 5.943 ( 5.849 0.000 7.743) 9.703 6.493 ( -0.016 0.000 0.221) 0.222 6.493 ( 0.016 0.000 0.221) 0.222 6.577 ( -0.493 0.000 -1.326) 1.414 6.577 ( 0.493 0.000 -1.326) 1.414 ======================= Grid point 30 (13/27) ======================= q-point: ( 0.00 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.466 ( 0.000 10.116 10.056) 14.264 0.616 ( 0.000 16.158 13.405) 20.995 0.815 ( 0.000 0.454 -8.113) 8.125 1.014 ( 0.000 9.877 2.350) 10.153 1.016 ( 0.000 18.989 25.469) 31.769 1.121 ( 0.000 -7.052 -7.859) 10.559 1.198 ( 0.000 -8.884 -6.060) 10.754 1.307 ( 0.000 2.805 -0.834) 2.927 1.339 ( 0.000 -10.840 -0.063) 10.840 1.385 ( 0.000 3.200 -1.684) 3.616 1.436 ( 0.000 -1.806 3.504) 3.942 1.484 ( 0.000 3.188 0.675) 3.258 1.510 ( 0.000 1.244 3.868) 4.063 1.555 ( 0.000 -0.902 -3.384) 3.502 1.614 ( 0.000 1.320 -3.142) 3.408 1.627 ( 0.000 0.668 -4.471) 4.521 1.676 ( 0.000 1.370 3.883) 4.118 1.702 ( 0.000 -0.546 2.660) 2.716 1.705 ( 0.000 0.598 2.274) 2.352 1.792 ( 0.000 -0.489 0.857) 0.986 1.810 ( 0.000 3.174 -2.815) 4.242 1.815 ( 0.000 -2.603 6.993) 7.462 1.826 ( 0.000 0.308 1.957) 1.981 1.889 ( 0.000 0.063 0.311) 0.318 1.891 ( 0.000 -1.165 1.330) 1.767 1.948 ( 0.000 -1.509 -0.436) 1.571 1.955 ( 0.000 1.941 -3.235) 3.772 1.966 ( 0.000 -1.583 -2.672) 3.106 1.998 ( 0.000 2.617 1.812) 3.183 2.007 ( 0.000 -1.168 -4.162) 4.323 2.049 ( 0.000 -0.635 1.084) 1.256 2.101 ( 0.000 3.961 -0.436) 3.985 2.115 ( 0.000 -1.705 1.631) 2.360 2.161 ( 0.000 3.209 5.090) 6.017 2.185 ( 0.000 -6.536 -1.493) 6.704 2.233 ( 0.000 -0.733 4.556) 4.615 2.239 ( 0.000 -5.393 -0.586) 5.425 2.252 ( 0.000 -3.352 1.024) 3.505 2.269 ( 0.000 -2.373 -0.896) 2.536 2.319 ( 0.000 -0.653 -4.730) 4.775 2.342 ( 0.000 -1.285 2.063) 2.430 2.383 ( 0.000 -0.625 1.372) 1.508 2.409 ( 0.000 -0.105 2.568) 2.570 2.410 ( 0.000 -1.318 1.419) 1.937 2.456 ( 0.000 -1.616 -2.635) 3.091 2.492 ( 0.000 -1.417 5.737) 5.909 2.551 ( 0.000 -1.430 -0.344) 1.471 2.553 ( 0.000 -0.495 1.442) 1.524 2.588 ( 0.000 4.386 -5.565) 7.086 2.602 ( 0.000 -2.234 -0.789) 2.369 2.663 ( 0.000 1.370 0.239) 1.390 2.676 ( 0.000 -1.311 5.459) 5.614 2.677 ( 0.000 -1.800 0.213) 1.813 2.735 ( 0.000 -1.437 0.511) 1.525 2.759 ( 0.000 0.307 -1.912) 1.936 2.783 ( 0.000 -3.948 0.048) 3.948 2.787 ( 0.000 -0.622 4.546) 4.588 2.813 ( 0.000 -0.733 0.988) 1.230 2.859 ( 0.000 -4.632 2.544) 5.284 2.877 ( 0.000 -4.881 -1.242) 5.037 2.887 ( 0.000 -1.435 2.831) 3.174 2.900 ( 0.000 0.851 1.731) 1.929 2.938 ( 0.000 2.846 6.398) 7.002 2.944 ( 0.000 1.450 1.758) 2.279 2.946 ( 0.000 -3.310 -0.108) 3.312 2.965 ( 0.000 -2.598 2.584) 3.665 2.980 ( 0.000 2.050 -1.413) 2.490 2.989 ( 0.000 -1.411 0.053) 1.412 3.004 ( 0.000 0.385 2.834) 2.860 3.040 ( 0.000 3.081 0.112) 3.083 3.073 ( 0.000 0.382 0.170) 0.418 3.126 ( 0.000 0.654 -2.238) 2.331 3.128 ( 0.000 -0.912 0.210) 0.936 3.143 ( 0.000 -1.033 0.630) 1.210 3.168 ( 0.000 -0.697 -0.088) 0.702 3.181 ( 0.000 -2.689 -0.133) 2.692 3.222 ( 0.000 3.014 -0.819) 3.123 3.241 ( 0.000 4.999 -1.130) 5.125 3.244 ( 0.000 1.103 -1.963) 2.251 3.264 ( 0.000 2.153 -4.343) 4.847 3.289 ( 0.000 3.239 -2.099) 3.860 3.346 ( 0.000 3.764 1.110) 3.924 3.355 ( 0.000 -1.124 1.344) 1.752 3.372 ( 0.000 5.322 -1.953) 5.669 3.374 ( 0.000 1.389 1.199) 1.835 3.386 ( 0.000 0.650 -0.032) 0.651 3.394 ( 0.000 2.256 1.022) 2.477 3.437 ( 0.000 -1.899 -0.913) 2.107 3.441 ( 0.000 2.803 -0.332) 2.823 3.462 ( 0.000 2.834 -2.793) 3.979 3.467 ( 0.000 -0.816 -0.580) 1.001 3.515 ( 0.000 3.760 -0.838) 3.852 3.517 ( 0.000 2.645 -1.645) 3.115 3.524 ( 0.000 2.681 0.077) 2.682 3.561 ( 0.000 2.202 -0.988) 2.413 3.566 ( 0.000 2.497 2.166) 3.305 3.576 ( 0.000 -0.786 -2.178) 2.316 3.597 ( 0.000 2.598 -3.675) 4.501 3.604 ( 0.000 -1.620 2.347) 2.852 3.644 ( 0.000 -2.235 -2.037) 3.024 3.670 ( 0.000 1.982 0.463) 2.035 3.722 ( 0.000 -0.819 -0.667) 1.057 3.740 ( 0.000 -1.897 0.063) 1.898 3.765 ( 0.000 -1.304 2.139) 2.505 3.770 ( 0.000 -1.296 2.585) 2.891 3.802 ( 0.000 2.344 2.634) 3.526 3.810 ( 0.000 -1.501 1.310) 1.993 3.854 ( 0.000 0.582 -0.791) 0.982 3.875 ( 0.000 -2.854 -2.015) 3.494 3.911 ( 0.000 2.649 -4.255) 5.012 3.913 ( 0.000 1.692 -5.244) 5.510 3.975 ( 0.000 2.902 -2.837) 4.058 3.978 ( 0.000 0.355 -1.123) 1.178 4.022 ( 0.000 2.466 -1.612) 2.946 4.032 ( 0.000 -0.208 -5.920) 5.924 4.052 ( 0.000 -0.219 4.374) 4.379 4.096 ( 0.000 0.317 -5.083) 5.092 4.135 ( 0.000 1.546 0.915) 1.796 4.160 ( 0.000 -3.968 -1.270) 4.166 4.162 ( 0.000 0.228 -0.328) 0.399 4.199 ( 0.000 -3.663 -3.946) 5.384 4.199 ( 0.000 0.952 -2.760) 2.920 4.208 ( 0.000 -0.045 -2.433) 2.434 4.223 ( 0.000 -3.475 -2.590) 4.334 4.300 ( 0.000 -1.330 2.002) 2.404 4.303 ( 0.000 -1.112 -2.827) 3.038 4.325 ( 0.000 -1.042 -0.157) 1.054 4.338 ( 0.000 -1.037 -0.624) 1.210 4.347 ( 0.000 0.478 -4.743) 4.767 4.394 ( 0.000 -2.175 -2.428) 3.260 4.419 ( 0.000 -0.604 -2.056) 2.143 4.434 ( 0.000 -1.815 -2.783) 3.323 4.472 ( 0.000 1.627 -3.485) 3.846 4.499 ( 0.000 -0.582 2.141) 2.219 4.512 ( 0.000 -0.799 -6.214) 6.265 4.573 ( 0.000 -2.000 -2.205) 2.977 4.596 ( 0.000 2.646 3.985) 4.783 4.678 ( 0.000 0.826 2.094) 2.251 4.705 ( 0.000 0.024 -12.350) 12.350 4.744 ( 0.000 -3.652 8.630) 9.371 4.757 ( 0.000 2.978 3.189) 4.364 4.768 ( 0.000 1.453 0.809) 1.663 4.787 ( 0.000 -0.050 1.811) 1.811 4.798 ( 0.000 0.201 3.793) 3.798 4.871 ( 0.000 2.478 2.151) 3.281 4.872 ( 0.000 -0.153 -3.641) 3.644 4.919 ( 0.000 1.668 1.442) 2.205 4.961 ( 0.000 -4.078 2.404) 4.734 5.060 ( 0.000 2.522 0.913) 2.682 5.108 ( 0.000 1.662 1.167) 2.031 5.171 ( 0.000 0.118 3.553) 3.555 5.216 ( 0.000 -3.332 -2.531) 4.184 5.319 ( 0.000 3.390 -7.174) 7.934 5.327 ( 0.000 1.726 -7.056) 7.264 5.382 ( 0.000 2.259 -0.378) 2.291 5.410 ( 0.000 0.171 2.939) 2.944 5.442 ( 0.000 -0.469 0.829) 0.953 5.500 ( 0.000 -2.916 -0.749) 3.011 5.540 ( 0.000 1.910 -0.714) 2.039 5.675 ( 0.000 -3.398 -0.218) 3.404 5.831 ( 0.000 -0.005 4.159) 4.159 5.833 ( 0.000 -0.086 4.269) 4.270 5.855 ( 0.000 1.473 6.009) 6.187 6.067 ( 0.000 -11.812 10.447) 15.769 6.493 ( 0.000 0.039 0.010) 0.041 6.493 ( 0.000 -0.006 0.451) 0.451 6.569 ( 0.000 0.306 -1.085) 1.127 6.587 ( 0.000 -0.414 -1.559) 1.613 ======================= Grid point 31 (14/27) ======================= q-point: ( 0.25 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( 12.020 3.418 8.653) 15.200 0.733 ( 11.385 11.355 9.125) 18.489 0.855 ( 3.164 -0.802 -7.164) 7.872 1.025 ( 0.631 5.939 1.167) 6.085 1.097 ( 1.152 2.873 -1.207) 3.322 1.173 ( 0.438 -4.870 -6.203) 7.899 1.249 ( 3.736 3.064 5.706) 7.477 1.265 ( -1.772 -2.576 1.963) 3.692 1.301 ( -3.732 2.256 2.696) 5.127 1.334 ( -0.997 2.566 3.040) 4.101 1.390 ( -0.146 1.512 -1.782) 2.342 1.418 ( -5.106 3.469 1.628) 6.384 1.465 ( -6.547 2.818 -0.096) 7.129 1.507 ( -2.371 -1.739 1.296) 3.213 1.535 ( -4.126 1.032 2.265) 4.819 1.600 ( -2.240 -1.298 0.007) 2.589 1.632 ( -1.225 -2.649 -0.903) 3.055 1.673 ( -0.953 -0.469 1.043) 1.489 1.699 ( -3.677 -2.292 0.196) 4.337 1.739 ( -4.741 -0.658 1.029) 4.896 1.763 ( -4.034 0.922 -0.535) 4.172 1.810 ( -6.888 -1.622 -4.486) 8.378 1.818 ( -2.747 1.467 2.646) 4.086 1.850 ( -1.419 -0.897 0.348) 1.714 1.866 ( 4.049 1.803 0.859) 4.515 1.914 ( -1.424 -0.252 3.587) 3.867 1.922 ( 0.418 -0.149 -0.012) 0.444 1.955 ( 1.896 -2.507 -1.798) 3.621 2.012 ( 0.657 0.237 -0.310) 0.764 2.037 ( 0.964 0.667 4.625) 4.771 2.075 ( 4.586 -1.170 2.532) 5.368 2.086 ( -0.437 -1.721 -0.167) 1.784 2.138 ( -0.884 2.447 2.570) 3.657 2.155 ( 0.101 0.252 -0.648) 0.703 2.225 ( 1.233 -1.918 -0.350) 2.306 2.230 ( -2.428 0.346 2.088) 3.221 2.254 ( 2.785 -1.136 2.066) 3.649 2.304 ( -0.042 -2.124 0.036) 2.125 2.314 ( 2.416 -2.963 3.136) 4.945 2.340 ( 1.319 -4.535 0.563) 4.756 2.358 ( 0.962 -1.156 3.343) 3.665 2.379 ( 1.482 -4.027 1.063) 4.421 2.414 ( -0.278 -0.549 0.461) 0.769 2.422 ( 3.136 1.719 1.519) 3.885 2.484 ( -0.005 1.660 -0.361) 1.699 2.487 ( -0.066 -0.359 -0.180) 0.407 2.533 ( 3.641 -1.311 -0.225) 3.877 2.580 ( -2.003 0.344 -1.886) 2.772 2.595 ( -2.885 -3.200 4.732) 6.399 2.614 ( 1.449 -0.023 -1.370) 1.994 2.633 ( -0.402 -3.323 -3.704) 4.992 2.649 ( 0.658 -0.290 -1.371) 1.548 2.698 ( -3.567 0.897 0.258) 3.687 2.717 ( -1.119 -2.934 2.310) 3.899 2.729 ( -1.087 1.504 1.784) 2.574 2.771 ( -1.266 -0.624 -0.061) 1.413 2.789 ( 0.179 -0.861 -1.464) 1.708 2.808 ( -2.312 -0.811 3.376) 4.171 2.838 ( 0.006 -0.064 2.422) 2.423 2.847 ( -0.463 1.722 4.835) 5.154 2.867 ( -0.112 -1.303 0.729) 1.498 2.891 ( 0.048 2.800 1.603) 3.226 2.924 ( -0.674 1.177 2.636) 2.964 2.930 ( 0.887 1.077 0.996) 1.715 2.966 ( -0.843 0.522 3.329) 3.474 2.973 ( 1.250 1.192 1.479) 2.274 2.996 ( 1.472 2.363 1.134) 3.006 3.017 ( -0.094 -0.796 2.675) 2.792 3.034 ( 2.183 0.325 -3.176) 3.867 3.058 ( -1.354 0.613 0.141) 1.493 3.081 ( 3.481 -1.723 -0.832) 3.972 3.100 ( -1.118 -0.300 -0.717) 1.362 3.112 ( 1.935 -3.141 1.291) 3.909 3.151 ( -0.592 -2.802 0.400) 2.891 3.173 ( 0.754 0.455 -3.000) 3.127 3.190 ( 1.142 -0.315 -0.089) 1.188 3.250 ( -1.726 1.413 -0.861) 2.391 3.253 ( 0.668 2.770 0.531) 2.899 3.263 ( 0.719 1.075 -0.643) 1.445 3.293 ( 1.437 -0.319 -0.125) 1.478 3.301 ( -0.232 -0.409 0.993) 1.098 3.322 ( -1.461 2.225 0.384) 2.689 3.344 ( -2.165 1.384 -1.546) 2.999 3.362 ( 0.897 1.351 1.745) 2.382 3.371 ( 0.052 0.549 -0.921) 1.074 3.376 ( 0.283 1.089 -1.470) 1.852 3.389 ( 1.079 1.936 -1.617) 2.744 3.427 ( 1.464 2.888 -3.009) 4.421 3.454 ( 2.997 -2.315 -0.539) 3.826 3.468 ( -0.136 -1.312 0.419) 1.384 3.476 ( -1.365 1.737 -1.507) 2.675 3.492 ( 0.377 2.244 -2.770) 3.585 3.525 ( 0.866 2.222 -1.164) 2.653 3.537 ( 0.712 0.620 -5.079) 5.166 3.546 ( 0.658 -0.960 -2.261) 2.543 3.571 ( -0.028 0.578 -0.837) 1.018 3.614 ( 1.329 -0.314 -0.243) 1.387 3.619 ( -0.910 -0.586 0.695) 1.286 3.626 ( -0.259 0.378 0.683) 0.823 3.658 ( -0.192 -2.450 2.002) 3.169 3.693 ( -0.921 -0.713 0.965) 1.513 3.713 ( 1.933 0.200 1.182) 2.275 3.721 ( -1.042 -2.843 0.355) 3.049 3.755 ( -0.740 0.126 2.430) 2.543 3.782 ( 1.978 3.595 -1.379) 4.329 3.790 ( 2.001 1.910 -0.718) 2.858 3.828 ( -0.534 2.317 0.374) 2.407 3.846 ( -0.012 0.348 -2.851) 2.873 3.870 ( -2.331 0.816 -4.820) 5.416 3.876 ( -1.060 2.462 2.292) 3.527 3.906 ( 0.265 0.389 -2.423) 2.469 3.962 ( -3.570 0.047 -2.119) 4.152 3.979 ( -1.362 -0.639 -3.238) 3.570 4.015 ( 1.788 -2.046 -2.008) 3.378 4.030 ( -0.924 1.710 -0.119) 1.947 4.069 ( -1.641 1.679 -2.970) 3.786 4.114 ( 0.401 0.999 -0.634) 1.249 4.130 ( 3.257 1.301 -1.365) 3.763 4.149 ( 1.049 0.118 -2.213) 2.452 4.176 ( 1.082 0.931 -3.346) 3.638 4.200 ( -0.349 1.973 -3.617) 4.134 4.210 ( 2.179 -0.530 -1.035) 2.469 4.233 ( 2.152 -1.150 -0.606) 2.514 4.251 ( 1.062 -0.670 -2.189) 2.523 4.305 ( 1.724 -1.950 -1.855) 3.196 4.309 ( -0.076 0.512 -1.676) 1.754 4.320 ( 1.652 -0.727 1.291) 2.219 4.342 ( 0.135 0.430 -0.701) 0.833 4.373 ( 1.073 -1.672 0.843) 2.158 4.403 ( 0.232 -1.168 -2.155) 2.462 4.421 ( -0.568 -0.551 -2.533) 2.654 4.449 ( 0.386 -1.601 0.416) 1.699 4.457 ( -0.987 1.316 0.376) 1.688 4.492 ( -2.294 0.027 -1.136) 2.560 4.504 ( 0.597 -0.714 -8.215) 8.267 4.541 ( -2.126 -0.474 -0.850) 2.338 4.606 ( -1.380 -0.129 -6.351) 6.500 4.630 ( -0.699 -0.882 7.208) 7.296 4.687 ( -0.612 -1.693 2.889) 3.404 4.697 ( -3.331 -0.771 -0.012) 3.419 4.765 ( 0.620 0.036 1.658) 1.770 4.780 ( 0.680 0.557 0.781) 1.176 4.795 ( -1.020 -0.093 1.015) 1.442 4.817 ( 1.506 -0.676 1.254) 2.073 4.867 ( 0.812 0.768 0.318) 1.163 4.881 ( 1.749 1.949 -2.609) 3.696 4.934 ( -1.490 -2.949 0.985) 3.448 4.968 ( -0.718 -3.071 0.380) 3.177 5.048 ( -0.635 2.526 0.914) 2.761 5.101 ( 1.407 4.287 1.429) 4.733 5.146 ( -3.110 0.448 1.310) 3.404 5.198 ( -0.871 0.165 0.866) 1.239 5.338 ( 0.312 1.865 -6.887) 7.142 5.345 ( 1.497 1.059 -6.795) 7.038 5.401 ( 0.184 2.106 2.168) 3.028 5.405 ( 2.042 -0.198 0.674) 2.159 5.452 ( 0.525 -0.226 0.461) 0.734 5.516 ( -1.269 0.405 -3.450) 3.698 5.563 ( 3.678 -2.930 -1.220) 4.858 5.674 ( -0.528 -3.951 -0.412) 4.007 5.828 ( -0.013 0.254 4.090) 4.098 5.839 ( -0.183 0.241 5.066) 5.075 5.860 ( 1.239 0.322 5.791) 5.931 6.005 ( -4.740 -7.160 9.522) 12.822 6.492 ( -0.012 0.008 0.063) 0.064 6.493 ( -0.033 -0.011 0.362) 0.363 6.572 ( 0.227 0.239 -1.181) 1.227 6.584 ( -0.263 -0.280 -1.498) 1.547 ======================= Grid point 32 (15/27) ======================= q-point: (-0.50 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( -6.636 -3.671 -3.313) 8.276 0.849 ( 6.636 -3.671 -3.313) 8.276 0.987 ( -8.072 5.141 4.248) 10.470 0.987 ( 8.072 5.141 4.248) 10.470 1.100 ( -2.889 2.142 0.547) 3.638 1.100 ( 2.889 2.142 0.547) 3.638 1.205 ( -3.179 6.756 1.812) 7.683 1.205 ( 3.179 6.756 1.812) 7.683 1.278 ( -1.439 -2.064 1.407) 2.883 1.278 ( 1.439 -2.064 1.407) 2.883 1.409 ( -3.857 0.699 -1.321) 4.137 1.409 ( 3.857 0.699 -1.321) 4.137 1.450 ( -2.025 -0.326 -3.819) 4.335 1.450 ( 2.025 -0.326 -3.819) 4.335 1.539 ( -2.646 -4.098 0.188) 4.882 1.539 ( 2.646 -4.098 0.188) 4.882 1.644 ( -1.924 -0.824 -0.273) 2.110 1.644 ( 1.924 -0.824 -0.273) 2.110 1.664 ( -1.668 -0.170 1.945) 2.568 1.664 ( 1.668 -0.170 1.945) 2.568 1.715 ( -1.251 -0.104 1.598) 2.032 1.715 ( 1.251 -0.104 1.598) 2.032 1.791 ( -1.216 0.891 -0.802) 1.707 1.791 ( 1.216 0.891 -0.802) 1.707 1.924 ( -0.525 0.593 5.106) 5.167 1.924 ( 0.525 0.593 5.106) 5.167 1.988 ( -2.693 0.228 0.998) 2.881 1.988 ( 2.693 0.228 0.998) 2.881 2.031 ( -3.508 -0.599 -1.504) 3.864 2.031 ( 3.508 -0.599 -1.504) 3.864 2.098 ( -3.616 -1.146 3.724) 5.316 2.098 ( 3.616 -1.146 3.724) 5.316 2.160 ( -6.822 -0.392 4.507) 8.186 2.160 ( 6.822 -0.392 4.507) 8.186 2.216 ( -4.430 1.653 1.981) 5.126 2.216 ( 4.430 1.653 1.981) 5.126 2.269 ( -4.764 -1.173 2.536) 5.523 2.269 ( 4.764 -1.173 2.536) 5.523 2.288 ( -3.976 -0.417 -1.603) 4.307 2.288 ( 3.976 -0.417 -1.603) 4.307 2.384 ( -1.794 -0.663 3.951) 4.389 2.384 ( 1.794 -0.663 3.951) 4.389 2.471 ( -2.495 0.960 0.025) 2.674 2.471 ( 2.495 0.960 0.025) 2.674 2.497 ( -3.302 -3.810 1.445) 5.245 2.497 ( 3.302 -3.810 1.445) 5.245 2.539 ( -1.092 -1.274 -0.748) 1.837 2.539 ( 1.092 -1.274 -0.748) 1.837 2.622 ( -1.406 -1.051 -1.060) 2.051 2.622 ( 1.406 -1.051 -1.060) 2.051 2.630 ( -3.827 -3.416 0.511) 5.155 2.630 ( 3.827 -3.416 0.511) 5.155 2.695 ( -2.062 -2.077 -0.151) 2.931 2.695 ( 2.062 -2.077 -0.151) 2.931 2.745 ( -0.505 1.580 -1.349) 2.137 2.745 ( 0.505 1.580 -1.349) 2.137 2.756 ( -2.272 2.679 2.334) 4.218 2.756 ( 2.272 2.679 2.334) 4.218 2.832 ( -1.307 0.983 1.317) 2.100 2.832 ( 1.307 0.983 1.317) 2.100 2.885 ( -3.633 5.957 2.973) 7.584 2.885 ( 3.633 5.957 2.973) 7.584 2.955 ( -0.226 1.136 0.901) 1.468 2.955 ( 0.226 1.136 0.901) 1.468 2.983 ( -2.681 -2.242 0.804) 3.586 2.983 ( 2.681 -2.242 0.804) 3.586 3.012 ( -1.524 1.315 1.445) 2.478 3.012 ( 1.524 1.315 1.445) 2.478 3.042 ( -4.347 -2.202 0.179) 4.877 3.042 ( 4.347 -2.202 0.179) 4.877 3.081 ( -2.991 -2.352 0.243) 3.813 3.081 ( 2.991 -2.352 0.243) 3.813 3.153 ( -0.978 -1.637 -0.571) 1.991 3.153 ( 0.978 -1.637 -0.571) 1.991 3.195 ( -3.875 -2.149 1.132) 4.574 3.195 ( 3.875 -2.149 1.132) 4.574 3.240 ( -2.616 2.918 -2.046) 4.421 3.240 ( 2.616 2.918 -2.046) 4.421 3.278 ( -1.805 4.340 -1.576) 4.958 3.278 ( 1.805 4.340 -1.576) 4.958 3.314 ( -0.353 -0.272 0.183) 0.482 3.314 ( 0.353 -0.272 0.183) 0.482 3.355 ( -1.327 0.499 0.714) 1.587 3.355 ( 1.327 0.499 0.714) 1.587 3.379 ( -1.902 -0.617 -1.440) 2.463 3.379 ( 1.902 -0.617 -1.440) 2.463 3.406 ( -1.723 -0.762 -1.913) 2.685 3.406 ( 1.723 -0.762 -1.913) 2.685 3.476 ( -2.651 1.201 -2.001) 3.532 3.476 ( 2.651 1.201 -2.001) 3.532 3.516 ( -1.645 0.350 0.249) 1.700 3.516 ( 1.645 0.350 0.249) 1.700 3.534 ( -2.268 -2.296 -2.129) 3.867 3.534 ( 2.268 -2.296 -2.129) 3.867 3.557 ( -2.758 0.017 -3.400) 4.378 3.557 ( 2.758 0.017 -3.400) 4.378 3.606 ( -2.188 -2.020 3.829) 4.851 3.606 ( 2.188 -2.020 3.829) 4.851 3.651 ( -3.084 -1.785 -2.546) 4.379 3.651 ( 3.084 -1.785 -2.546) 4.379 3.686 ( -2.161 -0.212 -0.003) 2.172 3.686 ( 2.161 -0.212 -0.003) 2.172 3.736 ( -1.141 -0.249 0.137) 1.176 3.736 ( 1.141 -0.249 0.137) 1.176 3.790 ( -1.803 2.900 -0.527) 3.455 3.790 ( 1.803 2.900 -0.527) 3.455 3.836 ( -1.300 3.125 1.997) 3.930 3.836 ( 1.300 3.125 1.997) 3.930 3.872 ( -2.181 0.018 -1.578) 2.692 3.872 ( 2.181 0.018 -1.578) 2.692 3.924 ( -2.022 1.246 -2.004) 3.108 3.924 ( 2.022 1.246 -2.004) 3.108 3.970 ( -3.789 3.055 -4.194) 6.425 3.970 ( 3.789 3.055 -4.194) 6.425 4.051 ( -0.938 -1.275 -2.065) 2.602 4.051 ( 0.938 -1.275 -2.065) 2.602 4.112 ( -1.216 0.708 0.163) 1.416 4.112 ( 1.216 0.708 0.163) 1.416 4.190 ( -0.957 1.998 -2.073) 3.035 4.190 ( 0.957 1.998 -2.073) 3.035 4.230 ( -0.674 1.035 -2.340) 2.646 4.230 ( 0.674 1.035 -2.340) 2.646 4.279 ( -3.203 0.762 -0.923) 3.419 4.279 ( 3.203 0.762 -0.923) 3.419 4.342 ( -1.143 -1.097 -0.538) 1.673 4.342 ( 1.143 -1.097 -0.538) 1.673 4.349 ( -3.130 1.138 -1.338) 3.589 4.349 ( 3.130 1.138 -1.338) 3.589 4.376 ( -2.786 -0.323 0.167) 2.809 4.376 ( 2.786 -0.323 0.167) 2.809 4.419 ( -0.913 -0.568 0.202) 1.094 4.419 ( 0.913 -0.568 0.202) 1.094 4.443 ( -0.649 -0.444 -0.919) 1.209 4.443 ( 0.649 -0.444 -0.919) 1.209 4.514 ( -1.239 -0.634 -4.375) 4.591 4.514 ( 1.239 -0.634 -4.375) 4.591 4.608 ( -3.100 -2.571 -5.386) 6.726 4.608 ( 3.100 -2.571 -5.386) 6.726 4.675 ( -1.072 -1.205 6.030) 6.242 4.675 ( 1.072 -1.205 6.030) 6.242 4.767 ( -1.466 -0.076 2.159) 2.611 4.767 ( 1.466 -0.076 2.159) 2.611 4.823 ( -2.785 -0.094 0.130) 2.790 4.823 ( 2.785 -0.094 0.130) 2.790 4.878 ( -3.368 -4.208 0.116) 5.391 4.878 ( 3.368 -4.208 0.116) 5.391 4.937 ( -1.969 2.371 -1.810) 3.574 4.937 ( 1.969 2.371 -1.810) 3.574 5.069 ( -3.033 -0.048 1.067) 3.215 5.069 ( 3.033 -0.048 1.067) 3.215 5.161 ( -2.779 4.429 2.270) 5.700 5.161 ( 2.779 4.429 2.270) 5.700 5.346 ( -0.655 0.771 -4.623) 4.732 5.346 ( 0.655 0.771 -4.623) 4.732 5.430 ( -0.889 0.367 -0.790) 1.244 5.430 ( 0.889 0.367 -0.790) 1.244 5.470 ( -2.204 0.582 -2.207) 3.173 5.470 ( 2.204 0.582 -2.207) 3.173 5.639 ( -2.959 -4.142 -1.177) 5.224 5.639 ( 2.959 -4.142 -1.177) 5.224 5.832 ( -0.325 0.479 4.533) 4.570 5.832 ( 0.325 0.479 4.533) 4.570 5.912 ( -3.707 -2.400 7.544) 8.741 5.912 ( 3.707 -2.400 7.544) 8.741 6.492 ( -0.013 -0.023 0.199) 0.201 6.492 ( 0.013 -0.023 0.199) 0.201 6.577 ( -0.331 0.012 -1.348) 1.388 6.577 ( 0.331 0.012 -1.348) 1.388 ======================= Grid point 35 (16/27) ======================= q-point: ( 0.00 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 0.000 -11.766 -8.112) 14.291 0.721 ( 0.000 11.766 -8.112) 14.291 0.954 ( 0.000 -15.679 1.524) 15.753 0.954 ( 0.000 15.679 1.524) 15.753 1.083 ( 0.000 -6.751 0.872) 6.807 1.083 ( 0.000 6.751 0.872) 6.807 1.194 ( 0.000 -5.809 2.516) 6.330 1.194 ( 0.000 5.809 2.516) 6.330 1.442 ( 0.000 -0.380 7.490) 7.500 1.442 ( 0.000 0.380 7.490) 7.500 1.474 ( 0.000 -4.597 6.872) 8.268 1.474 ( 0.000 4.597 6.872) 8.268 1.532 ( 0.000 -5.924 -1.796) 6.190 1.532 ( 0.000 5.924 -1.796) 6.190 1.583 ( 0.000 -2.907 3.341) 4.429 1.583 ( 0.000 2.907 3.341) 4.429 1.684 ( 0.000 -1.292 3.414) 3.651 1.684 ( 0.000 1.292 3.414) 3.651 1.758 ( 0.000 -3.331 -0.721) 3.408 1.758 ( 0.000 3.331 -0.721) 3.408 1.815 ( 0.000 -0.002 -0.169) 0.169 1.815 ( 0.000 0.002 -0.169) 0.169 1.874 ( 0.000 -0.580 1.044) 1.195 1.874 ( 0.000 0.580 1.044) 1.195 1.898 ( 0.000 -1.626 -3.709) 4.050 1.898 ( 0.000 1.626 -3.709) 4.050 1.963 ( 0.000 -1.911 -1.098) 2.204 1.963 ( 0.000 1.911 -1.098) 2.204 2.024 ( 0.000 -5.958 -1.574) 6.162 2.024 ( 0.000 5.958 -1.574) 6.162 2.032 ( 0.000 -0.511 4.460) 4.489 2.032 ( 0.000 0.511 4.460) 4.489 2.135 ( 0.000 -2.793 -2.165) 3.534 2.135 ( 0.000 2.793 -2.165) 3.534 2.173 ( 0.000 -2.821 2.825) 3.992 2.173 ( 0.000 2.821 2.825) 3.992 2.222 ( 0.000 -1.709 2.174) 2.766 2.222 ( 0.000 1.709 2.174) 2.766 2.267 ( 0.000 -6.144 -2.726) 6.721 2.267 ( 0.000 6.144 -2.726) 6.721 2.361 ( 0.000 -0.959 -1.489) 1.772 2.361 ( 0.000 0.959 -1.489) 1.772 2.397 ( 0.000 -0.153 -0.904) 0.917 2.397 ( 0.000 0.153 -0.904) 0.917 2.497 ( 0.000 -3.720 5.888) 6.964 2.497 ( 0.000 3.720 5.888) 6.964 2.545 ( 0.000 -4.519 1.026) 4.634 2.545 ( 0.000 4.519 1.026) 4.634 2.567 ( 0.000 -2.340 -5.756) 6.214 2.567 ( 0.000 2.340 -5.756) 6.214 2.657 ( 0.000 -0.818 0.178) 0.837 2.657 ( 0.000 0.818 0.178) 0.837 2.695 ( 0.000 -1.854 1.832) 2.606 2.695 ( 0.000 1.854 1.832) 2.606 2.754 ( 0.000 -4.680 -1.076) 4.802 2.754 ( 0.000 4.680 -1.076) 4.802 2.776 ( 0.000 -0.097 1.993) 1.995 2.776 ( 0.000 0.097 1.993) 1.995 2.836 ( 0.000 -3.406 1.116) 3.585 2.836 ( 0.000 3.406 1.116) 3.585 2.879 ( 0.000 -3.526 2.275) 4.197 2.879 ( 0.000 3.526 2.275) 4.197 2.912 ( 0.000 -0.631 2.872) 2.941 2.912 ( 0.000 0.631 2.872) 2.941 2.967 ( 0.000 -0.613 2.358) 2.437 2.967 ( 0.000 0.613 2.358) 2.437 3.042 ( 0.000 -2.653 2.077) 3.369 3.042 ( 0.000 2.653 2.077) 3.369 3.046 ( 0.000 -4.627 -3.193) 5.622 3.046 ( 0.000 4.627 -3.193) 5.622 3.086 ( 0.000 -2.764 0.383) 2.791 3.086 ( 0.000 2.764 0.383) 2.791 3.129 ( 0.000 -0.918 1.613) 1.856 3.129 ( 0.000 0.918 1.613) 1.856 3.146 ( 0.000 -0.041 2.057) 2.058 3.146 ( 0.000 0.041 2.057) 2.058 3.249 ( 0.000 -0.828 -3.241) 3.345 3.249 ( 0.000 0.828 -3.241) 3.345 3.296 ( 0.000 -0.913 -3.077) 3.209 3.296 ( 0.000 0.913 -3.077) 3.209 3.348 ( 0.000 -2.436 -0.539) 2.495 3.348 ( 0.000 2.436 -0.539) 2.495 3.374 ( 0.000 -1.891 1.011) 2.144 3.374 ( 0.000 1.891 1.011) 2.144 3.392 ( 0.000 -0.372 0.230) 0.438 3.392 ( 0.000 0.372 0.230) 0.438 3.427 ( 0.000 -0.799 0.572) 0.982 3.427 ( 0.000 0.799 0.572) 0.982 3.468 ( 0.000 -0.863 -1.336) 1.590 3.468 ( 0.000 0.863 -1.336) 1.590 3.500 ( 0.000 -4.205 -0.564) 4.243 3.500 ( 0.000 4.205 -0.564) 4.243 3.531 ( 0.000 -0.378 -0.891) 0.968 3.531 ( 0.000 0.378 -0.891) 0.968 3.566 ( 0.000 -0.185 0.039) 0.189 3.566 ( 0.000 0.185 0.039) 0.189 3.615 ( 0.000 -1.142 -2.125) 2.413 3.615 ( 0.000 1.142 -2.125) 2.413 3.676 ( 0.000 -4.038 -1.589) 4.339 3.676 ( 0.000 4.038 -1.589) 4.339 3.690 ( 0.000 -1.376 3.370) 3.640 3.690 ( 0.000 1.376 3.370) 3.640 3.760 ( 0.000 -2.923 1.146) 3.140 3.760 ( 0.000 2.923 1.146) 3.140 3.783 ( 0.000 -1.163 1.338) 1.772 3.783 ( 0.000 1.163 1.338) 1.772 3.798 ( 0.000 -2.800 -0.565) 2.857 3.798 ( 0.000 2.800 -0.565) 2.857 3.924 ( 0.000 -4.897 -2.795) 5.638 3.924 ( 0.000 4.897 -2.795) 5.638 3.948 ( 0.000 -1.064 -2.526) 2.741 3.948 ( 0.000 1.064 -2.526) 2.741 4.029 ( 0.000 -2.085 -4.770) 5.206 4.029 ( 0.000 2.085 -4.770) 5.206 4.034 ( 0.000 -0.239 0.075) 0.250 4.034 ( 0.000 0.239 0.075) 0.250 4.094 ( 0.000 -0.466 -3.646) 3.676 4.094 ( 0.000 0.466 -3.646) 3.676 4.146 ( 0.000 -1.017 -3.591) 3.733 4.146 ( 0.000 1.017 -3.591) 3.733 4.165 ( 0.000 -0.725 -0.383) 0.820 4.165 ( 0.000 0.725 -0.383) 0.820 4.243 ( 0.000 -0.100 1.210) 1.214 4.243 ( 0.000 0.100 1.210) 1.214 4.290 ( 0.000 -1.595 0.511) 1.675 4.290 ( 0.000 1.595 0.511) 1.675 4.299 ( 0.000 -1.057 0.070) 1.060 4.299 ( 0.000 1.057 0.070) 1.060 4.354 ( 0.000 -0.770 -3.023) 3.120 4.354 ( 0.000 0.770 -3.023) 3.120 4.417 ( 0.000 -0.566 -4.424) 4.460 4.417 ( 0.000 0.566 -4.424) 4.460 4.491 ( 0.000 -0.631 -1.001) 1.183 4.491 ( 0.000 0.631 -1.001) 1.183 4.532 ( 0.000 -2.157 -4.914) 5.367 4.532 ( 0.000 2.157 -4.914) 5.367 4.655 ( 0.000 -3.385 1.017) 3.534 4.655 ( 0.000 3.385 1.017) 3.534 4.700 ( 0.000 -1.254 -1.777) 2.175 4.700 ( 0.000 1.254 -1.777) 2.175 4.780 ( 0.000 -0.233 2.490) 2.501 4.780 ( 0.000 0.233 2.490) 2.501 4.812 ( 0.000 -0.042 1.686) 1.687 4.812 ( 0.000 0.042 1.686) 1.687 4.878 ( 0.000 -1.450 0.009) 1.450 4.878 ( 0.000 1.450 0.009) 1.450 4.929 ( 0.000 -0.807 2.119) 2.267 4.929 ( 0.000 0.807 2.119) 2.267 5.118 ( 0.000 -2.217 0.708) 2.327 5.118 ( 0.000 2.217 0.708) 2.327 5.170 ( 0.000 -0.205 3.527) 3.533 5.170 ( 0.000 0.205 3.527) 3.533 5.347 ( 0.000 -0.050 -7.388) 7.388 5.347 ( 0.000 0.050 -7.388) 7.388 5.419 ( 0.000 -0.857 -2.386) 2.535 5.419 ( 0.000 0.857 -2.386) 2.535 5.441 ( 0.000 -2.044 1.288) 2.416 5.441 ( 0.000 2.044 1.288) 2.416 5.599 ( 0.000 -3.821 -0.402) 3.842 5.599 ( 0.000 3.821 -0.402) 3.842 5.832 ( 0.000 -0.062 4.153) 4.154 5.832 ( 0.000 0.062 4.153) 4.154 5.911 ( 0.000 -4.724 8.605) 9.816 5.911 ( 0.000 4.724 8.605) 9.816 6.493 ( 0.000 -0.019 0.210) 0.211 6.493 ( 0.000 0.019 0.210) 0.211 6.577 ( 0.000 -0.512 -1.341) 1.435 6.577 ( 0.000 0.512 -1.341) 1.435 ======================= Grid point 37 (17/27) ======================= q-point: ( 0.25 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 2.932 -9.021 -4.935) 10.693 0.761 ( 2.932 9.021 -4.935) 10.693 0.982 ( 4.674 -11.321 1.642) 12.357 0.982 ( 4.674 11.321 1.642) 12.357 1.099 ( 0.999 -5.021 -0.369) 5.133 1.099 ( 0.999 5.021 -0.369) 5.133 1.225 ( 3.047 -6.398 0.018) 7.087 1.225 ( 3.047 6.398 0.018) 7.087 1.376 ( -6.847 -1.204 7.036) 9.892 1.376 ( -6.847 1.204 7.036) 9.892 1.442 ( -4.682 -2.202 -4.333) 6.749 1.442 ( -4.682 2.202 -4.333) 6.749 1.516 ( -1.977 -2.739 2.535) 4.223 1.516 ( -1.977 2.739 2.535) 4.223 1.562 ( -4.322 -5.044 0.390) 6.654 1.562 ( -4.322 5.044 0.390) 6.654 1.655 ( 1.303 -5.298 8.951) 10.483 1.655 ( 1.303 5.298 8.951) 10.483 1.695 ( -3.949 -1.717 -0.075) 4.307 1.695 ( -3.949 1.717 -0.075) 4.307 1.775 ( -5.866 -2.927 -3.838) 7.597 1.775 ( -5.866 2.927 -3.838) 7.597 1.842 ( -1.170 -0.431 0.983) 1.588 1.842 ( -1.170 0.431 0.983) 1.588 1.899 ( 2.588 -3.272 -1.358) 4.387 1.899 ( 2.588 3.272 -1.358) 4.387 1.947 ( -1.663 -2.127 2.365) 3.590 1.947 ( -1.663 2.127 2.365) 3.590 2.008 ( 2.650 -1.616 4.826) 5.738 2.008 ( 2.650 1.616 4.826) 5.738 2.052 ( 1.701 -4.211 3.229) 5.572 2.052 ( 1.701 4.211 3.229) 5.572 2.135 ( 0.909 -4.128 -2.329) 4.826 2.135 ( 0.909 4.128 -2.329) 4.826 2.220 ( 0.804 -3.512 0.128) 3.606 2.220 ( 0.804 3.512 0.128) 3.606 2.253 ( 2.082 -1.899 3.323) 4.357 2.253 ( 2.082 1.899 3.323) 4.357 2.296 ( -2.078 -3.588 1.322) 4.352 2.296 ( -2.078 3.588 1.322) 4.352 2.348 ( 1.009 -0.971 -3.275) 3.562 2.348 ( 1.009 0.971 -3.275) 3.562 2.405 ( 3.217 -2.999 0.251) 4.405 2.405 ( 3.217 2.999 0.251) 4.405 2.519 ( -0.964 -0.644 -0.171) 1.172 2.519 ( -0.964 0.644 -0.171) 1.172 2.538 ( -0.350 -0.542 -0.331) 0.725 2.538 ( -0.350 0.542 -0.331) 0.725 2.576 ( -0.503 -1.038 -1.413) 1.824 2.576 ( -0.503 1.038 -1.413) 1.824 2.624 ( 1.317 -2.307 1.569) 3.085 2.624 ( 1.317 2.307 1.569) 3.085 2.699 ( -0.398 -2.189 -1.045) 2.458 2.699 ( -0.398 2.189 -1.045) 2.458 2.759 ( -2.082 -2.296 1.303) 3.362 2.759 ( -2.082 2.296 1.303) 3.362 2.778 ( 0.503 -1.376 2.771) 3.135 2.778 ( 0.503 1.376 2.771) 3.135 2.851 ( -0.583 -0.244 2.144) 2.235 2.851 ( -0.583 0.244 2.144) 2.235 2.882 ( 5.088 -4.167 1.812) 6.822 2.882 ( 5.088 4.167 1.812) 6.822 2.944 ( 1.031 -0.702 -0.685) 1.423 2.944 ( 1.031 0.702 -0.685) 1.423 2.994 ( -1.596 -2.093 -0.089) 2.634 2.994 ( -1.596 2.093 -0.089) 2.634 3.025 ( 0.456 -3.630 1.119) 3.826 3.025 ( 0.456 3.630 1.119) 3.826 3.048 ( -0.650 -1.076 -0.692) 1.435 3.048 ( -0.650 1.076 -0.692) 1.435 3.078 ( -0.781 -2.242 4.172) 4.801 3.078 ( -0.781 2.242 4.172) 4.801 3.102 ( -1.325 -1.233 2.983) 3.489 3.102 ( -1.325 1.233 2.983) 3.489 3.182 ( 3.623 -0.884 0.333) 3.744 3.182 ( 3.623 0.884 0.333) 3.744 3.250 ( 0.207 -1.375 -1.521) 2.061 3.250 ( 0.207 1.375 -1.521) 2.061 3.316 ( -0.559 -2.782 -0.095) 2.839 3.316 ( -0.559 2.782 -0.095) 2.839 3.328 ( -0.611 -2.418 -1.553) 2.938 3.328 ( -0.611 2.418 -1.553) 2.938 3.352 ( -0.311 -2.402 -0.182) 2.428 3.352 ( -0.311 2.402 -0.182) 2.428 3.373 ( -1.675 -0.840 -0.184) 1.883 3.373 ( -1.675 0.840 -0.184) 1.883 3.412 ( -0.456 -3.378 -1.238) 3.627 3.412 ( -0.456 3.378 -1.238) 3.627 3.464 ( 2.452 -0.968 -3.007) 3.999 3.464 ( 2.452 0.968 -3.007) 3.999 3.505 ( -0.954 -1.312 -2.105) 2.657 3.505 ( -0.954 1.312 -2.105) 2.657 3.530 ( -0.491 -0.556 -1.070) 1.302 3.530 ( -0.491 0.556 -1.070) 1.302 3.567 ( -0.381 -2.222 -2.078) 3.066 3.567 ( -0.381 2.222 -2.078) 3.066 3.610 ( -1.746 -1.576 3.352) 4.094 3.610 ( -1.746 1.576 3.352) 4.094 3.660 ( -1.543 -2.000 -1.514) 2.945 3.660 ( -1.543 2.000 -1.514) 2.945 3.673 ( 0.256 -1.952 1.304) 2.361 3.673 ( 0.256 1.952 1.304) 2.361 3.729 ( -0.050 -1.571 2.237) 2.734 3.729 ( -0.050 1.571 2.237) 2.734 3.813 ( 1.208 -1.375 -1.913) 2.647 3.813 ( 1.208 1.375 -1.913) 2.647 3.864 ( 1.448 -1.163 -0.492) 1.922 3.864 ( 1.448 1.163 -0.492) 1.922 3.898 ( -1.485 -0.756 0.151) 1.674 3.898 ( -1.485 0.756 0.151) 1.674 3.941 ( 0.613 -3.200 -1.328) 3.518 3.941 ( 0.613 3.200 -1.328) 3.518 3.975 ( -1.001 -1.121 -6.149) 6.330 3.975 ( -1.001 1.121 -6.149) 6.330 4.069 ( -0.863 -2.040 -4.358) 4.889 4.069 ( -0.863 2.040 -4.358) 4.889 4.119 ( 0.387 -0.662 -0.558) 0.948 4.119 ( 0.387 0.662 -0.558) 0.948 4.175 ( 2.657 -2.393 -0.542) 3.617 4.175 ( 2.657 2.393 -0.542) 3.617 4.204 ( 4.032 -0.882 -1.745) 4.481 4.204 ( 4.032 0.882 -1.745) 4.481 4.265 ( 2.449 -1.370 -2.106) 3.508 4.265 ( 2.449 1.370 -2.106) 3.508 4.305 ( 1.218 -2.675 -0.222) 2.947 4.305 ( 1.218 2.675 -0.222) 2.947 4.312 ( 1.349 -0.401 1.167) 1.828 4.312 ( 1.349 0.401 1.167) 1.828 4.364 ( 0.774 -1.827 -2.939) 3.546 4.364 ( 0.774 1.827 -2.939) 3.546 4.409 ( -0.684 -0.682 -1.992) 2.214 4.409 ( -0.684 0.682 -1.992) 2.214 4.490 ( -0.918 -0.805 -0.581) 1.352 4.490 ( -0.918 0.805 -0.581) 1.352 4.517 ( -1.524 -1.651 -4.940) 5.427 4.517 ( -1.524 1.651 -4.940) 5.427 4.610 ( -2.630 -1.019 -0.983) 2.987 4.610 ( -2.630 1.019 -0.983) 2.987 4.677 ( -1.436 -0.700 3.608) 3.946 4.677 ( -1.436 0.700 3.608) 3.946 4.784 ( -0.389 -1.962 0.951) 2.214 4.784 ( -0.389 1.962 0.951) 2.214 4.800 ( -1.274 -0.159 2.149) 2.503 4.800 ( -1.274 0.159 2.149) 2.503 4.880 ( -1.012 -1.244 -1.264) 2.042 4.880 ( -1.012 1.244 -1.264) 2.042 4.927 ( 1.948 -2.099 0.132) 2.867 4.927 ( 1.948 2.099 0.132) 2.867 5.101 ( -2.146 -2.591 -0.080) 3.366 5.101 ( -2.146 2.591 -0.080) 3.366 5.188 ( 1.802 -1.781 4.290) 4.983 5.188 ( 1.802 1.781 4.290) 4.983 5.354 ( 0.115 -0.531 -6.759) 6.781 5.354 ( 0.115 0.531 -6.759) 6.781 5.421 ( 0.362 -1.350 -2.960) 3.273 5.421 ( 0.362 1.350 -2.960) 3.273 5.474 ( 2.734 -3.697 1.281) 4.773 5.474 ( 2.734 3.697 1.281) 4.773 5.584 ( -1.445 -4.435 -0.686) 4.714 5.584 ( -1.445 4.435 -0.686) 4.714 5.835 ( 0.312 -0.420 4.514) 4.545 5.835 ( 0.312 0.420 4.514) 4.545 5.897 ( -1.140 -3.546 7.772) 8.618 5.897 ( -1.140 3.546 7.772) 8.618 6.493 ( -0.044 -0.015 0.195) 0.200 6.493 ( -0.044 0.015 0.195) 0.200 6.577 ( 0.013 -0.346 -1.357) 1.401 6.577 ( 0.013 0.346 -1.357) 1.401 ======================= Grid point 39 (18/27) ======================= q-point: (-0.50 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 23 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( 0.000 0.000 -5.471) 5.471 0.810 ( 0.000 0.000 -5.471) 5.471 1.081 ( 0.000 0.000 -2.258) 2.258 1.081 ( 0.000 0.000 -2.258) 2.258 1.113 ( 0.000 -0.000 2.811) 2.811 1.113 ( -0.000 0.000 2.811) 2.811 1.224 ( 0.000 0.000 4.230) 4.230 1.224 ( 0.000 0.000 4.230) 4.230 1.328 ( 0.000 0.000 3.504) 3.504 1.328 ( 0.000 0.000 3.504) 3.504 1.354 ( 0.000 0.000 -1.660) 1.660 1.354 ( 0.000 0.000 -1.660) 1.660 1.448 ( 0.000 0.000 -1.717) 1.717 1.448 ( 0.000 0.000 -1.717) 1.717 1.542 ( 0.000 0.000 2.132) 2.132 1.542 ( 0.000 0.000 2.132) 2.132 1.587 ( 0.000 0.000 -1.239) 1.239 1.587 ( 0.000 0.000 -1.239) 1.239 1.676 ( 0.000 0.000 3.059) 3.059 1.676 ( 0.000 0.000 3.059) 3.059 1.728 ( 0.000 0.000 -0.955) 0.955 1.728 ( 0.000 0.000 -0.955) 0.955 1.819 ( 0.000 0.000 -1.828) 1.828 1.819 ( 0.000 0.000 -1.828) 1.828 1.914 ( 0.000 0.000 2.797) 2.797 1.914 ( 0.000 0.000 2.797) 2.797 1.972 ( 0.000 0.000 1.166) 1.166 1.972 ( 0.000 0.000 1.166) 1.166 2.022 ( 0.000 0.000 4.218) 4.218 2.022 ( 0.000 0.000 4.218) 4.218 2.111 ( -0.000 0.000 3.753) 3.753 2.111 ( 0.000 0.000 3.753) 3.753 2.141 ( -0.000 0.000 -0.617) 0.617 2.141 ( 0.000 0.000 -0.617) 0.617 2.224 ( 0.000 0.000 1.629) 1.629 2.224 ( 0.000 0.000 1.629) 1.629 2.278 ( 0.000 0.000 2.261) 2.261 2.278 ( 0.000 0.000 2.261) 2.261 2.303 ( 0.000 0.000 0.474) 0.474 2.303 ( 0.000 0.000 0.474) 0.474 2.378 ( -0.000 -0.000 1.478) 1.478 2.378 ( 0.000 0.000 1.478) 1.478 2.403 ( 0.000 0.000 3.836) 3.836 2.403 ( 0.000 0.000 3.836) 3.836 2.519 ( 0.000 -0.000 -0.397) 0.397 2.519 ( 0.000 0.000 -0.397) 0.397 2.529 ( 0.000 0.000 -4.781) 4.781 2.529 ( 0.000 0.000 -4.781) 4.781 2.564 ( -0.000 -0.000 -1.453) 1.453 2.564 ( 0.000 0.000 -1.453) 1.453 2.613 ( -0.000 -0.000 -1.480) 1.480 2.613 ( 0.000 0.000 -1.480) 1.480 2.638 ( 0.000 -0.000 5.022) 5.022 2.638 ( 0.000 0.000 5.022) 5.022 2.771 ( 0.000 0.000 0.454) 0.454 2.771 ( 0.000 0.000 0.454) 0.454 2.794 ( 0.000 0.000 4.978) 4.978 2.794 ( 0.000 0.000 4.978) 4.978 2.869 ( 0.000 0.000 -0.520) 0.520 2.869 ( 0.000 0.000 -0.520) 0.520 2.948 ( 0.000 -0.000 5.091) 5.091 2.948 ( 0.000 -0.000 5.091) 5.091 2.971 ( -0.000 0.000 -1.957) 1.957 2.971 ( -0.000 0.000 -1.957) 1.957 2.993 ( 0.000 -0.000 -0.219) 0.219 2.993 ( -0.000 0.000 -0.219) 0.219 2.995 ( -0.000 -0.000 0.196) 0.196 2.995 ( 0.000 0.000 0.196) 0.196 3.043 ( -0.000 -0.000 4.331) 4.331 3.043 ( 0.000 0.000 4.331) 4.331 3.063 ( 0.000 -0.000 0.973) 0.973 3.063 ( 0.000 0.000 0.973) 0.973 3.092 ( 0.000 -0.000 -4.281) 4.281 3.092 ( 0.000 0.000 -4.281) 4.281 3.177 ( 0.000 0.000 2.629) 2.629 3.177 ( 0.000 0.000 2.629) 2.629 3.260 ( 0.000 -0.000 1.716) 1.716 3.260 ( 0.000 0.000 1.716) 1.716 3.317 ( 0.000 -0.000 -5.128) 5.128 3.317 ( 0.000 -0.000 -5.128) 5.128 3.322 ( -0.000 0.000 -2.356) 2.356 3.322 ( 0.000 0.000 -2.356) 2.356 3.362 ( 0.000 -0.000 1.148) 1.148 3.362 ( 0.000 0.000 1.148) 1.148 3.365 ( 0.000 -0.000 -0.265) 0.265 3.365 ( 0.000 0.000 -0.265) 0.265 3.434 ( 0.000 0.000 -0.604) 0.604 3.434 ( 0.000 0.000 -0.604) 0.604 3.475 ( 0.000 0.000 1.408) 1.408 3.475 ( -0.000 0.000 1.408) 1.408 3.501 ( -0.000 -0.000 -2.254) 2.254 3.501 ( 0.000 -0.000 -2.254) 2.254 3.503 ( -0.000 0.000 -4.330) 4.330 3.503 ( 0.000 0.000 -4.330) 4.330 3.576 ( -0.000 0.000 -0.179) 0.179 3.576 ( 0.000 -0.000 -0.179) 0.179 3.578 ( -0.000 0.000 2.039) 2.039 3.578 ( 0.000 0.000 2.039) 2.039 3.637 ( 0.000 0.000 -1.935) 1.935 3.637 ( 0.000 0.000 -1.935) 1.935 3.680 ( 0.000 0.000 -0.263) 0.263 3.680 ( 0.000 0.000 -0.263) 0.263 3.735 ( 0.000 0.000 0.325) 0.325 3.735 ( 0.000 0.000 0.325) 0.325 3.832 ( -0.000 0.000 0.153) 0.153 3.832 ( 0.000 0.000 0.153) 0.153 3.853 ( 0.000 0.000 0.587) 0.587 3.853 ( 0.000 0.000 0.587) 0.587 3.882 ( 0.000 0.000 1.039) 1.039 3.882 ( 0.000 0.000 1.039) 1.039 3.938 ( 0.000 0.000 -3.860) 3.860 3.938 ( 0.000 0.000 -3.860) 3.860 4.018 ( -0.000 -0.000 -4.822) 4.822 4.018 ( -0.000 0.000 -4.822) 4.822 4.021 ( -0.000 -0.000 -4.888) 4.888 4.021 ( 0.000 0.000 -4.888) 4.888 4.124 ( 0.000 0.000 -0.332) 0.332 4.124 ( 0.000 0.000 -0.332) 0.332 4.198 ( 0.000 0.000 1.855) 1.855 4.198 ( 0.000 0.000 1.855) 1.855 4.278 ( -0.000 0.000 -4.872) 4.872 4.278 ( 0.000 0.000 -4.872) 4.872 4.290 ( 0.000 -0.000 -1.635) 1.635 4.290 ( 0.000 -0.000 -1.635) 1.635 4.304 ( -0.000 0.000 -2.135) 2.135 4.304 ( 0.000 0.000 -2.135) 2.135 4.372 ( 0.000 0.000 0.104) 0.104 4.372 ( 0.000 0.000 0.104) 0.104 4.385 ( -0.000 0.000 0.851) 0.851 4.385 ( 0.000 0.000 0.851) 0.851 4.403 ( 0.000 0.000 -1.899) 1.899 4.403 ( 0.000 0.000 -1.899) 1.899 4.443 ( -0.000 0.000 -0.818) 0.818 4.443 ( 0.000 0.000 -0.818) 0.818 4.492 ( 0.000 0.000 -4.935) 4.935 4.492 ( 0.000 0.000 -4.935) 4.935 4.576 ( 0.000 0.000 -1.225) 1.225 4.576 ( 0.000 0.000 -1.225) 1.225 4.663 ( 0.000 0.000 7.079) 7.079 4.663 ( 0.000 0.000 7.079) 7.079 4.776 ( 0.000 0.000 1.690) 1.690 4.776 ( 0.000 0.000 1.690) 1.690 4.785 ( 0.000 -0.000 0.738) 0.738 4.785 ( 0.000 0.000 0.738) 0.738 4.858 ( 0.000 0.000 -1.889) 1.889 4.858 ( 0.000 0.000 -1.889) 1.889 4.970 ( 0.000 -0.000 -3.093) 3.093 4.970 ( 0.000 0.000 -3.093) 3.093 5.062 ( 0.000 0.000 1.345) 1.345 5.062 ( 0.000 0.000 1.345) 1.345 5.214 ( 0.000 0.000 4.688) 4.688 5.214 ( 0.000 0.000 4.688) 4.688 5.350 ( 0.000 0.000 -6.543) 6.543 5.350 ( 0.000 0.000 -6.543) 6.543 5.427 ( 0.000 0.000 -2.976) 2.976 5.427 ( 0.000 0.000 -2.976) 2.976 5.526 ( 0.000 -0.000 1.742) 1.742 5.526 ( 0.000 0.000 1.742) 1.742 5.549 ( -0.000 -0.000 -1.957) 1.957 5.549 ( 0.000 0.000 -1.957) 1.957 5.841 ( 0.000 0.000 5.117) 5.117 5.841 ( 0.000 0.000 5.117) 5.117 5.881 ( 0.000 0.000 6.726) 6.726 5.881 ( 0.000 0.000 6.726) 6.726 6.492 ( 0.000 0.000 0.181) 0.181 6.492 ( 0.000 0.000 0.181) 0.181 6.578 ( 0.000 0.000 -1.367) 1.367 6.578 ( 0.000 0.000 -1.367) 1.367 ======================= Grid point 50 (19/27) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( 0.000 0.000 14.249) 14.249 0.788 ( 0.000 0.000 18.852) 18.852 0.819 ( 0.000 0.000 -2.689) 2.689 0.905 ( 0.000 0.000 4.876) 4.876 1.004 ( 0.000 0.000 -5.512) 5.512 1.083 ( 0.000 0.000 -12.339) 12.339 1.182 ( 0.000 0.000 5.617) 5.617 1.214 ( 0.000 0.000 -10.859) 10.859 1.323 ( 0.000 0.000 2.047) 2.047 1.402 ( 0.000 0.000 -0.154) 0.154 1.481 ( 0.000 0.000 -5.145) 5.145 1.482 ( 0.000 0.000 -3.730) 3.730 1.510 ( 0.000 0.000 16.058) 16.058 1.514 ( 0.000 0.000 -3.301) 3.301 1.595 ( 0.000 0.000 0.451) 0.451 1.603 ( 0.000 0.000 1.355) 1.355 1.654 ( 0.000 0.000 3.348) 3.348 1.747 ( 0.000 0.000 2.731) 2.731 1.748 ( 0.000 0.000 -0.141) 0.141 1.787 ( 0.000 0.000 0.162) 0.162 1.830 ( 0.000 0.000 3.017) 3.017 1.834 ( 0.000 0.000 6.121) 6.121 1.840 ( 0.000 0.000 -3.038) 3.038 1.872 ( 0.000 0.000 -2.251) 2.251 1.900 ( 0.000 0.000 2.304) 2.304 1.906 ( 0.000 0.000 1.188) 1.188 1.953 ( 0.000 0.000 -1.469) 1.469 1.960 ( 0.000 0.000 -1.592) 1.592 1.979 ( 0.000 0.000 5.536) 5.536 2.033 ( 0.000 0.000 0.170) 0.170 2.103 ( 0.000 0.000 -10.758) 10.758 2.149 ( 0.000 0.000 -2.089) 2.089 2.162 ( 0.000 0.000 2.569) 2.569 2.176 ( 0.000 0.000 -11.888) 11.888 2.192 ( 0.000 0.000 0.774) 0.774 2.212 ( 0.000 0.000 1.150) 1.150 2.237 ( 0.000 0.000 3.337) 3.337 2.265 ( 0.000 0.000 5.391) 5.391 2.340 ( 0.000 0.000 1.002) 1.002 2.354 ( 0.000 0.000 8.126) 8.126 2.387 ( 0.000 0.000 1.134) 1.134 2.421 ( 0.000 0.000 -9.864) 9.864 2.425 ( 0.000 0.000 3.030) 3.030 2.450 ( 0.000 0.000 -0.318) 0.318 2.491 ( 0.000 0.000 2.826) 2.826 2.516 ( 0.000 0.000 -2.629) 2.629 2.529 ( 0.000 0.000 6.380) 6.380 2.577 ( 0.000 0.000 -5.916) 5.916 2.635 ( 0.000 0.000 -4.422) 4.422 2.638 ( 0.000 0.000 0.662) 0.662 2.653 ( 0.000 0.000 3.833) 3.833 2.691 ( 0.000 0.000 1.975) 1.975 2.730 ( 0.000 0.000 0.638) 0.638 2.805 ( 0.000 0.000 3.340) 3.340 2.812 ( 0.000 0.000 11.034) 11.034 2.823 ( 0.000 0.000 2.003) 2.003 2.848 ( 0.000 0.000 -3.405) 3.405 2.857 ( 0.000 0.000 -3.115) 3.115 2.866 ( 0.000 0.000 -0.633) 0.633 2.905 ( 0.000 0.000 -0.269) 0.269 2.928 ( 0.000 0.000 -4.253) 4.253 2.928 ( 0.000 0.000 4.114) 4.114 2.946 ( 0.000 0.000 2.950) 2.950 2.964 ( 0.000 0.000 -0.229) 0.229 2.981 ( 0.000 0.000 1.577) 1.577 3.016 ( 0.000 0.000 -2.284) 2.284 3.022 ( 0.000 0.000 -2.192) 2.192 3.023 ( 0.000 0.000 5.780) 5.780 3.053 ( 0.000 0.000 -2.055) 2.055 3.080 ( 0.000 0.000 2.007) 2.007 3.099 ( 0.000 0.000 -0.790) 0.790 3.102 ( 0.000 0.000 0.197) 0.197 3.131 ( 0.000 0.000 -0.751) 0.751 3.142 ( 0.000 0.000 -0.840) 0.840 3.143 ( 0.000 0.000 1.880) 1.880 3.161 ( 0.000 0.000 2.625) 2.625 3.177 ( 0.000 0.000 -2.023) 2.023 3.195 ( 0.000 0.000 1.814) 1.814 3.214 ( 0.000 0.000 -2.404) 2.404 3.240 ( 0.000 0.000 -2.474) 2.474 3.248 ( 0.000 0.000 4.981) 4.981 3.275 ( 0.000 0.000 5.017) 5.017 3.280 ( 0.000 0.000 4.237) 4.237 3.317 ( 0.000 0.000 -1.044) 1.044 3.319 ( 0.000 0.000 -1.857) 1.857 3.352 ( 0.000 0.000 -3.688) 3.688 3.376 ( 0.000 0.000 -0.249) 0.249 3.392 ( 0.000 0.000 -2.922) 2.922 3.399 ( 0.000 0.000 -5.083) 5.083 3.425 ( 0.000 0.000 -0.174) 0.174 3.436 ( 0.000 0.000 0.054) 0.054 3.501 ( 0.000 0.000 -0.313) 0.313 3.510 ( 0.000 0.000 3.900) 3.900 3.516 ( 0.000 0.000 1.897) 1.897 3.522 ( 0.000 0.000 2.230) 2.230 3.545 ( 0.000 0.000 0.826) 0.826 3.553 ( 0.000 0.000 2.349) 2.349 3.599 ( 0.000 0.000 0.721) 0.721 3.637 ( 0.000 0.000 -0.564) 0.564 3.639 ( 0.000 0.000 -0.524) 0.524 3.666 ( 0.000 0.000 -0.677) 0.677 3.700 ( 0.000 0.000 -10.378) 10.378 3.707 ( 0.000 0.000 -5.972) 5.972 3.744 ( 0.000 0.000 -1.438) 1.438 3.787 ( 0.000 0.000 -0.190) 0.190 3.813 ( 0.000 0.000 -0.635) 0.635 3.820 ( 0.000 0.000 -0.675) 0.675 3.822 ( 0.000 0.000 0.839) 0.839 3.825 ( 0.000 0.000 -1.025) 1.025 3.858 ( 0.000 0.000 2.345) 2.345 3.891 ( 0.000 0.000 0.835) 0.835 3.951 ( 0.000 0.000 2.073) 2.073 3.970 ( 0.000 0.000 -0.548) 0.548 4.006 ( 0.000 0.000 -5.647) 5.647 4.013 ( 0.000 0.000 -0.789) 0.789 4.022 ( 0.000 0.000 4.295) 4.295 4.024 ( 0.000 0.000 -4.616) 4.616 4.111 ( 0.000 0.000 -4.191) 4.191 4.113 ( 0.000 0.000 -5.522) 5.522 4.134 ( 0.000 0.000 -1.631) 1.631 4.165 ( 0.000 0.000 -2.819) 2.819 4.168 ( 0.000 0.000 0.300) 0.300 4.173 ( 0.000 0.000 2.215) 2.215 4.210 ( 0.000 0.000 -0.318) 0.318 4.228 ( 0.000 0.000 0.678) 0.678 4.271 ( 0.000 0.000 -3.352) 3.352 4.296 ( 0.000 0.000 -2.218) 2.218 4.332 ( 0.000 0.000 2.484) 2.484 4.354 ( 0.000 0.000 2.795) 2.795 4.391 ( 0.000 0.000 -1.591) 1.591 4.401 ( 0.000 0.000 -4.641) 4.641 4.430 ( 0.000 0.000 -2.169) 2.169 4.434 ( 0.000 0.000 -1.934) 1.934 4.442 ( 0.000 0.000 0.784) 0.784 4.486 ( 0.000 0.000 -4.133) 4.133 4.625 ( 0.000 0.000 1.477) 1.477 4.626 ( 0.000 0.000 2.521) 2.521 4.655 ( 0.000 0.000 0.066) 0.066 4.721 ( 0.000 0.000 0.870) 0.870 4.757 ( 0.000 0.000 1.532) 1.532 4.790 ( 0.000 0.000 -2.027) 2.027 4.801 ( 0.000 0.000 0.479) 0.479 4.807 ( 0.000 0.000 -1.313) 1.313 4.827 ( 0.000 0.000 0.144) 0.144 4.883 ( 0.000 0.000 10.014) 10.014 4.907 ( 0.000 0.000 7.308) 7.308 4.921 ( 0.000 0.000 1.170) 1.170 5.061 ( 0.000 0.000 -6.065) 6.065 5.061 ( 0.000 0.000 -4.351) 4.351 5.084 ( 0.000 0.000 0.840) 0.840 5.092 ( 0.000 0.000 0.944) 0.944 5.135 ( 0.000 0.000 -6.955) 6.955 5.216 ( 0.000 0.000 -0.224) 0.224 5.230 ( 0.000 0.000 -1.097) 1.097 5.432 ( 0.000 0.000 3.122) 3.122 5.450 ( 0.000 0.000 -0.521) 0.521 5.477 ( 0.000 0.000 1.979) 1.979 5.505 ( 0.000 0.000 -1.570) 1.570 5.519 ( 0.000 0.000 0.485) 0.485 5.719 ( 0.000 0.000 0.435) 0.435 5.898 ( 0.000 0.000 2.188) 2.188 5.903 ( 0.000 0.000 2.286) 2.286 5.921 ( 0.000 0.000 2.609) 2.609 6.238 ( 0.000 0.000 -1.591) 1.591 6.491 ( 0.000 0.000 -0.053) 0.053 6.508 ( 0.000 0.000 0.776) 0.776 6.549 ( 0.000 0.000 -0.594) 0.594 6.559 ( 0.000 0.000 -1.436) 1.436 ======================= Grid point 51 (20/27) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( 0.488 0.000 -1.480) 1.558 0.876 ( 7.123 0.000 13.764) 15.498 0.916 ( 9.240 0.000 13.734) 16.553 0.934 ( 3.664 0.000 3.694) 5.204 1.050 ( 4.866 0.000 -6.191) 7.874 1.086 ( -6.022 0.000 -2.105) 6.380 1.150 ( 4.999 0.000 -9.513) 10.747 1.181 ( -1.392 0.000 -8.059) 8.178 1.263 ( -5.401 0.000 0.956) 5.485 1.342 ( -3.896 0.000 -0.336) 3.910 1.384 ( -10.268 0.000 0.495) 10.280 1.420 ( -5.971 0.000 -2.808) 6.598 1.504 ( 2.329 0.000 -2.451) 3.381 1.551 ( 0.452 0.000 8.866) 8.877 1.557 ( -2.059 0.000 1.500) 2.547 1.618 ( 1.963 0.000 1.582) 2.521 1.662 ( -5.864 0.000 0.795) 5.918 1.686 ( -9.830 0.000 -3.032) 10.287 1.719 ( -3.750 0.000 -4.632) 5.960 1.743 ( -7.874 0.000 0.448) 7.887 1.767 ( 2.940 0.000 0.414) 2.969 1.786 ( 1.288 0.000 6.555) 6.680 1.787 ( -3.989 0.000 -0.103) 3.990 1.850 ( 2.528 0.000 1.751) 3.075 1.885 ( -0.162 0.000 5.126) 5.128 1.912 ( 2.490 0.000 0.524) 2.545 1.976 ( 0.474 0.000 0.246) 0.534 1.999 ( -0.935 0.000 0.995) 1.366 2.062 ( 4.112 0.000 3.418) 5.347 2.098 ( 7.920 0.000 2.403) 8.276 2.109 ( -0.714 0.000 2.853) 2.942 2.133 ( 2.824 0.000 -8.258) 8.727 2.151 ( -2.016 0.000 4.320) 4.767 2.191 ( 3.309 0.000 -5.975) 6.830 2.194 ( -1.397 0.000 1.165) 1.819 2.227 ( 2.550 0.000 3.434) 4.277 2.250 ( 1.846 0.000 0.899) 2.053 2.303 ( 1.304 0.000 -0.055) 1.305 2.333 ( -0.265 0.000 3.583) 3.593 2.399 ( 2.414 0.000 -2.876) 3.755 2.408 ( -0.179 0.000 -1.547) 1.557 2.466 ( 2.082 0.000 -0.594) 2.165 2.477 ( 3.877 0.000 2.126) 4.422 2.478 ( -0.868 0.000 3.918) 4.013 2.544 ( 2.486 0.000 1.854) 3.101 2.554 ( 6.226 0.000 -7.325) 9.613 2.564 ( 1.617 0.000 4.803) 5.068 2.567 ( -3.031 0.000 -3.863) 4.911 2.594 ( 2.609 0.000 2.916) 3.913 2.629 ( 0.227 0.000 3.213) 3.221 2.654 ( 1.711 0.000 -2.449) 2.988 2.655 ( -6.800 0.000 0.828) 6.850 2.707 ( -2.625 0.000 0.740) 2.727 2.748 ( 0.805 0.000 1.603) 1.794 2.750 ( -3.008 0.000 0.776) 3.106 2.781 ( -1.208 0.000 -0.182) 1.222 2.831 ( -3.159 0.000 5.393) 6.250 2.839 ( -3.224 0.000 -1.077) 3.399 2.857 ( -4.351 0.000 1.643) 4.651 2.873 ( -3.448 0.000 2.492) 4.254 2.892 ( -0.216 0.000 -4.482) 4.487 2.910 ( -3.943 0.000 2.186) 4.508 2.916 ( -6.024 0.000 1.069) 6.118 2.970 ( -1.278 0.000 0.580) 1.404 2.977 ( 2.499 0.000 1.189) 2.767 2.982 ( 0.833 0.000 5.171) 5.238 3.011 ( 0.999 0.000 -1.330) 1.664 3.058 ( 3.282 0.000 -0.365) 3.302 3.072 ( -1.957 0.000 6.524) 6.811 3.076 ( 1.116 0.000 1.991) 2.282 3.090 ( -1.999 0.000 -0.015) 1.999 3.098 ( 1.837 0.000 -6.186) 6.453 3.107 ( 0.221 0.000 -1.460) 1.477 3.140 ( 1.628 0.000 0.606) 1.737 3.150 ( -3.360 0.000 0.766) 3.446 3.160 ( 3.797 0.000 -1.406) 4.049 3.188 ( 2.564 0.000 -1.990) 3.246 3.215 ( 0.260 0.000 -0.102) 0.279 3.252 ( -2.256 0.000 -1.465) 2.690 3.256 ( -1.500 0.000 -2.633) 3.031 3.287 ( -3.145 0.000 -0.473) 3.180 3.294 ( 0.449 0.000 -0.095) 0.459 3.306 ( 1.232 0.000 -0.419) 1.301 3.314 ( -4.556 0.000 -1.891) 4.933 3.341 ( 6.534 0.000 3.216) 7.282 3.351 ( 0.532 0.000 -0.054) 0.534 3.368 ( 0.733 0.000 -0.830) 1.108 3.383 ( -0.447 0.000 -2.145) 2.191 3.393 ( 1.969 0.000 -0.021) 1.969 3.395 ( 4.629 0.000 -0.048) 4.630 3.451 ( 3.005 0.000 -2.148) 3.694 3.487 ( 2.082 0.000 -3.070) 3.709 3.489 ( -6.090 0.000 -5.606) 8.278 3.513 ( 0.460 0.000 -1.924) 1.978 3.540 ( 1.409 0.000 5.436) 5.616 3.558 ( 3.926 0.000 0.610) 3.973 3.618 ( -1.338 0.000 -0.034) 1.338 3.621 ( -0.827 0.000 -1.321) 1.558 3.663 ( 4.758 0.000 0.132) 4.760 3.682 ( 4.975 0.000 1.855) 5.310 3.684 ( 1.150 0.000 -0.094) 1.154 3.716 ( -2.415 0.000 2.973) 3.830 3.745 ( 3.613 0.000 -4.893) 6.082 3.768 ( 1.062 0.000 2.036) 2.296 3.773 ( -1.017 0.000 -2.877) 3.051 3.800 ( 0.855 0.000 1.437) 1.672 3.821 ( 1.018 0.000 3.829) 3.962 3.830 ( -2.549 0.000 -0.222) 2.559 3.835 ( 0.615 0.000 3.132) 3.192 3.854 ( 1.322 0.000 0.159) 1.331 3.860 ( -0.494 0.000 -1.588) 1.663 3.898 ( -2.266 0.000 -0.055) 2.267 3.960 ( -3.574 0.000 -0.562) 3.618 3.985 ( 0.779 0.000 -3.237) 3.330 4.027 ( 1.233 0.000 -2.775) 3.037 4.027 ( -0.317 0.000 -4.153) 4.166 4.054 ( -4.043 0.000 -2.521) 4.765 4.087 ( -1.828 0.000 -1.145) 2.157 4.101 ( 1.810 0.000 -2.777) 3.314 4.115 ( 3.538 0.000 -2.607) 4.395 4.150 ( -3.251 0.000 0.093) 3.252 4.185 ( -1.248 0.000 4.542) 4.711 4.193 ( 1.278 0.000 -1.118) 1.698 4.252 ( -0.643 0.000 -5.506) 5.543 4.259 ( 3.908 0.000 -0.671) 3.965 4.261 ( 1.679 0.000 -2.316) 2.861 4.284 ( 4.612 0.000 -0.433) 4.632 4.362 ( -1.117 0.000 -6.074) 6.175 4.365 ( 0.171 0.000 2.574) 2.580 4.384 ( -0.926 0.000 0.654) 1.134 4.418 ( 0.480 0.000 -1.266) 1.354 4.430 ( -0.063 0.000 -2.577) 2.578 4.435 ( -0.341 0.000 -3.192) 3.210 4.437 ( 0.787 0.000 0.336) 0.855 4.469 ( -1.053 0.000 1.304) 1.676 4.533 ( -1.556 0.000 -1.019) 1.860 4.548 ( -6.187 0.000 -0.484) 6.206 4.629 ( -5.486 0.000 -0.120) 5.487 4.782 ( 1.706 0.000 1.740) 2.437 4.786 ( 0.470 0.000 0.625) 0.782 4.802 ( 4.559 0.000 3.419) 5.699 4.828 ( 1.771 0.000 1.101) 2.086 4.836 ( 1.456 0.000 1.174) 1.871 4.847 ( 3.771 0.000 -2.248) 4.391 4.877 ( 0.066 0.000 8.962) 8.963 4.898 ( -1.849 0.000 4.927) 5.262 4.947 ( 2.066 0.000 -0.332) 2.092 5.008 ( -4.698 0.000 -1.053) 4.815 5.061 ( -0.780 0.000 -0.938) 1.220 5.062 ( -2.405 0.000 -3.385) 4.152 5.092 ( 0.560 0.000 -1.076) 1.212 5.115 ( -1.317 0.000 -3.064) 3.335 5.219 ( 0.540 0.000 -2.929) 2.979 5.237 ( 0.405 0.000 -2.971) 2.999 5.434 ( -1.009 0.000 1.921) 2.170 5.450 ( 0.185 0.000 -0.863) 0.882 5.457 ( 0.793 0.000 1.322) 1.542 5.475 ( -3.028 0.000 0.265) 3.039 5.581 ( 4.773 0.000 -0.408) 4.791 5.722 ( -0.651 0.000 0.479) 0.808 5.890 ( -0.097 0.000 2.174) 2.176 5.911 ( -0.826 0.000 2.518) 2.650 5.941 ( 3.081 0.000 2.423) 3.920 6.162 ( -6.162 0.000 0.490) 6.182 6.493 ( 0.181 0.000 0.026) 0.183 6.504 ( -0.277 0.000 0.618) 0.677 6.550 ( 0.091 0.000 -0.686) 0.692 6.557 ( -0.187 0.000 -1.287) 1.301 ======================= Grid point 52 (21/27) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( -4.843 0.000 -2.885) 5.637 0.852 ( 4.843 0.000 -2.885) 5.637 1.072 ( -1.054 0.000 5.744) 5.840 1.072 ( 1.054 0.000 5.744) 5.840 1.102 ( -9.815 0.000 3.290) 10.352 1.102 ( 9.815 0.000 3.290) 10.352 1.145 ( -5.211 0.000 1.898) 5.546 1.145 ( 5.211 0.000 1.898) 5.546 1.271 ( -3.119 0.000 -3.201) 4.469 1.271 ( 3.119 0.000 -3.201) 4.469 1.296 ( -5.784 0.000 -2.328) 6.235 1.296 ( 5.784 0.000 -2.328) 6.235 1.474 ( -0.573 0.000 -4.870) 4.904 1.474 ( 0.573 0.000 -4.870) 4.904 1.557 ( -2.511 0.000 0.470) 2.554 1.557 ( 2.511 0.000 0.470) 2.554 1.588 ( -5.418 0.000 -0.026) 5.418 1.588 ( 5.418 0.000 -0.026) 5.418 1.687 ( -1.232 0.000 -2.463) 2.754 1.687 ( 1.232 0.000 -2.463) 2.754 1.737 ( -4.228 0.000 2.520) 4.922 1.737 ( 4.228 0.000 2.520) 4.922 1.884 ( -3.484 0.000 4.617) 5.783 1.884 ( 3.484 0.000 4.617) 5.783 1.931 ( -2.818 0.000 -0.914) 2.963 1.931 ( 2.818 0.000 -0.914) 2.963 1.996 ( -4.611 0.000 1.407) 4.821 1.996 ( 4.611 0.000 1.407) 4.821 2.046 ( -7.703 0.000 2.864) 8.219 2.046 ( 7.703 0.000 2.864) 8.219 2.196 ( -0.515 0.000 2.815) 2.862 2.196 ( 0.515 0.000 2.815) 2.862 2.229 ( -1.405 0.000 -0.709) 1.574 2.229 ( 1.405 0.000 -0.709) 1.574 2.234 ( -6.030 0.000 -1.533) 6.222 2.234 ( 6.030 0.000 -1.533) 6.222 2.274 ( -0.110 0.000 0.958) 0.964 2.274 ( 0.110 0.000 0.958) 0.964 2.347 ( -4.423 0.000 6.146) 7.572 2.347 ( 4.423 0.000 6.146) 7.572 2.421 ( -5.008 0.000 2.134) 5.443 2.421 ( 5.008 0.000 2.134) 5.443 2.516 ( -1.883 0.000 -3.096) 3.623 2.516 ( 1.883 0.000 -3.096) 3.623 2.571 ( -8.511 0.000 0.966) 8.565 2.571 ( 8.511 0.000 0.966) 8.565 2.584 ( -1.377 0.000 1.399) 1.963 2.584 ( 1.377 0.000 1.399) 1.963 2.649 ( -0.329 0.000 -1.616) 1.649 2.649 ( 0.329 0.000 -1.616) 1.649 2.662 ( -1.947 0.000 5.690) 6.014 2.662 ( 1.947 0.000 5.690) 6.014 2.706 ( -2.173 0.000 3.438) 4.067 2.706 ( 2.173 0.000 3.438) 4.067 2.723 ( -3.714 0.000 1.613) 4.049 2.723 ( 3.714 0.000 1.613) 4.049 2.771 ( -0.832 0.000 -0.109) 0.839 2.771 ( 0.832 0.000 -0.109) 0.839 2.803 ( -0.964 0.000 1.156) 1.506 2.803 ( 0.964 0.000 1.156) 1.506 2.865 ( -0.661 0.000 -3.017) 3.088 2.865 ( 0.661 0.000 -3.017) 3.088 2.966 ( -4.175 0.000 -3.088) 5.193 2.966 ( 4.175 0.000 -3.088) 5.193 2.999 ( -4.080 0.000 0.628) 4.128 2.999 ( 4.080 0.000 0.628) 4.128 3.016 ( -3.609 0.000 -2.632) 4.466 3.016 ( 3.609 0.000 -2.632) 4.466 3.071 ( -1.340 0.000 -0.332) 1.381 3.071 ( 1.340 0.000 -0.332) 1.381 3.105 ( -0.289 0.000 0.793) 0.844 3.105 ( 0.289 0.000 0.793) 0.844 3.118 ( -0.084 0.000 3.048) 3.049 3.118 ( 0.084 0.000 3.048) 3.049 3.168 ( -3.010 0.000 2.866) 4.156 3.168 ( 3.010 0.000 2.866) 4.156 3.206 ( -1.584 0.000 -5.012) 5.256 3.206 ( 1.584 0.000 -5.012) 5.256 3.227 ( -2.223 0.000 -2.045) 3.020 3.227 ( 2.223 0.000 -2.045) 3.020 3.252 ( -1.810 0.000 -2.624) 3.188 3.252 ( 1.810 0.000 -2.624) 3.188 3.315 ( -0.705 0.000 -3.004) 3.085 3.315 ( 0.705 0.000 -3.004) 3.085 3.358 ( -1.293 0.000 1.117) 1.708 3.358 ( 1.293 0.000 1.117) 1.708 3.414 ( -2.317 0.000 -1.995) 3.058 3.414 ( 2.317 0.000 -1.995) 3.058 3.461 ( -0.172 0.000 0.492) 0.521 3.461 ( 0.172 0.000 0.492) 0.521 3.493 ( -3.157 0.000 -2.309) 3.911 3.493 ( 3.157 0.000 -2.309) 3.911 3.508 ( -0.320 0.000 0.165) 0.361 3.508 ( 0.320 0.000 0.165) 0.361 3.564 ( -3.321 0.000 0.197) 3.326 3.564 ( 3.321 0.000 0.197) 3.326 3.582 ( -2.335 0.000 -1.326) 2.685 3.582 ( 2.335 0.000 -1.326) 2.685 3.699 ( -2.519 0.000 3.534) 4.339 3.699 ( 2.519 0.000 3.534) 4.339 3.713 ( -2.758 0.000 0.459) 2.796 3.713 ( 2.758 0.000 0.459) 2.796 3.770 ( -1.544 0.000 0.693) 1.692 3.770 ( 1.544 0.000 0.693) 1.692 3.798 ( -1.801 0.000 0.532) 1.878 3.798 ( 1.801 0.000 0.532) 1.878 3.810 ( -0.543 0.000 1.610) 1.699 3.810 ( 0.543 0.000 1.610) 1.699 3.847 ( -1.059 0.000 -1.422) 1.773 3.847 ( 1.059 0.000 -1.422) 1.773 3.898 ( -1.150 0.000 2.247) 2.524 3.898 ( 1.150 0.000 2.247) 2.524 3.936 ( -4.991 0.000 4.927) 7.014 3.936 ( 4.991 0.000 4.927) 7.014 4.039 ( -2.366 0.000 -4.835) 5.383 4.039 ( 2.366 0.000 -4.835) 5.383 4.047 ( -2.289 0.000 -5.069) 5.562 4.047 ( 2.289 0.000 -5.069) 5.562 4.097 ( -0.303 0.000 -4.902) 4.911 4.097 ( 0.303 0.000 -4.902) 4.911 4.167 ( -0.158 0.000 2.206) 2.212 4.167 ( 0.158 0.000 2.206) 2.212 4.262 ( -2.194 0.000 -4.749) 5.231 4.262 ( 2.194 0.000 -4.749) 5.231 4.282 ( -6.266 0.000 -2.093) 6.606 4.282 ( 6.266 0.000 -2.093) 6.606 4.333 ( -2.724 0.000 -0.672) 2.805 4.333 ( 2.724 0.000 -0.672) 2.805 4.377 ( -1.377 0.000 -0.609) 1.506 4.377 ( 1.377 0.000 -0.609) 1.506 4.427 ( -2.658 0.000 -3.441) 4.348 4.427 ( 2.658 0.000 -3.441) 4.348 4.431 ( -0.322 0.000 -0.530) 0.620 4.431 ( 0.322 0.000 -0.530) 0.620 4.460 ( -0.488 0.000 3.026) 3.065 4.460 ( 0.488 0.000 3.026) 3.065 4.541 ( -2.327 0.000 -1.836) 2.964 4.541 ( 2.327 0.000 -1.836) 2.964 4.814 ( -0.032 0.000 1.758) 1.758 4.814 ( 0.032 0.000 1.758) 1.758 4.829 ( -1.407 0.000 3.354) 3.637 4.829 ( 1.407 0.000 3.354) 3.637 4.856 ( -0.341 0.000 6.917) 6.926 4.856 ( 0.341 0.000 6.917) 6.926 4.895 ( -3.106 0.000 -0.601) 3.163 4.895 ( 3.106 0.000 -0.601) 3.163 4.976 ( -0.899 0.000 -1.412) 1.674 4.976 ( 0.899 0.000 -1.412) 1.674 5.032 ( -1.133 0.000 -4.877) 5.007 5.032 ( 1.133 0.000 -4.877) 5.007 5.091 ( -0.502 0.000 2.390) 2.442 5.091 ( 0.502 0.000 2.390) 2.442 5.235 ( -0.645 0.000 -5.244) 5.283 5.235 ( 0.645 0.000 -5.244) 5.283 5.428 ( -0.840 0.000 1.242) 1.499 5.428 ( 0.840 0.000 1.242) 1.499 5.463 ( -0.413 0.000 -0.221) 0.468 5.463 ( 0.413 0.000 -0.221) 0.468 5.675 ( -3.762 0.000 0.122) 3.764 5.675 ( 3.762 0.000 0.122) 3.764 5.895 ( -0.582 0.000 2.303) 2.376 5.895 ( 0.582 0.000 2.303) 2.376 6.032 ( -5.640 0.000 2.187) 6.050 6.032 ( 5.640 0.000 2.187) 6.050 6.498 ( -0.303 0.000 0.276) 0.409 6.498 ( 0.303 0.000 0.276) 0.409 6.553 ( -0.186 0.000 -0.957) 0.975 6.553 ( 0.186 0.000 -0.957) 0.975 ======================= Grid point 55 (22/27) ======================= q-point: ( 0.00 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( 0.000 -6.925 -5.190) 8.655 0.700 ( 0.000 -7.560 11.322) 13.614 0.877 ( 0.000 6.709 9.853) 11.921 1.031 ( 0.000 -1.430 -7.274) 7.413 1.045 ( 0.000 4.781 2.282) 5.297 1.052 ( 0.000 8.086 0.505) 8.102 1.223 ( 0.000 -0.495 -1.779) 1.847 1.266 ( 0.000 4.597 -9.846) 10.866 1.366 ( 0.000 -3.008 2.378) 3.835 1.441 ( 0.000 -0.417 6.386) 6.400 1.461 ( 0.000 5.090 -0.731) 5.142 1.473 ( 0.000 -0.140 -2.075) 2.080 1.508 ( 0.000 0.711 -1.292) 1.475 1.520 ( 0.000 3.836 -3.110) 4.938 1.631 ( 0.000 -0.609 0.097) 0.616 1.676 ( 0.000 7.842 11.702) 14.087 1.694 ( 0.000 -3.035 4.577) 5.492 1.754 ( 0.000 7.066 1.936) 7.326 1.760 ( 0.000 -3.572 -0.410) 3.596 1.790 ( 0.000 1.350 -1.805) 2.254 1.810 ( 0.000 1.685 1.400) 2.190 1.812 ( 0.000 -2.674 -1.259) 2.956 1.824 ( 0.000 0.058 1.504) 1.505 1.869 ( 0.000 0.668 -0.907) 1.126 1.886 ( 0.000 -0.060 -1.119) 1.121 1.951 ( 0.000 2.665 1.836) 3.237 1.962 ( 0.000 3.677 4.152) 5.546 1.983 ( 0.000 -2.940 0.254) 2.951 1.986 ( 0.000 1.918 4.591) 4.976 2.045 ( 0.000 4.272 -0.538) 4.305 2.105 ( 0.000 -2.378 -5.825) 6.292 2.115 ( 0.000 -0.992 -4.078) 4.197 2.143 ( 0.000 -0.027 3.667) 3.668 2.173 ( 0.000 -2.905 1.596) 3.314 2.198 ( 0.000 -2.897 3.445) 4.501 2.201 ( 0.000 -1.841 1.141) 2.166 2.268 ( 0.000 -2.081 -2.520) 3.268 2.274 ( 0.000 1.267 -4.548) 4.722 2.287 ( 0.000 -3.201 1.865) 3.705 2.313 ( 0.000 -3.441 0.746) 3.521 2.342 ( 0.000 -1.149 6.205) 6.311 2.381 ( 0.000 1.977 -1.918) 2.755 2.409 ( 0.000 -7.662 0.418) 7.674 2.417 ( 0.000 -2.461 2.499) 3.508 2.466 ( 0.000 1.129 -3.554) 3.729 2.526 ( 0.000 -1.863 -2.921) 3.465 2.561 ( 0.000 -1.321 5.626) 5.779 2.568 ( 0.000 -0.758 5.438) 5.491 2.610 ( 0.000 3.388 -7.354) 8.097 2.615 ( 0.000 -3.486 2.405) 4.236 2.632 ( 0.000 -0.847 0.179) 0.866 2.676 ( 0.000 0.267 -1.882) 1.901 2.695 ( 0.000 -3.120 -3.251) 4.506 2.724 ( 0.000 -5.734 -0.575) 5.763 2.764 ( 0.000 -1.928 3.828) 4.286 2.810 ( 0.000 -3.849 2.528) 4.605 2.826 ( 0.000 -4.707 -0.203) 4.712 2.827 ( 0.000 3.009 -0.176) 3.014 2.841 ( 0.000 -2.788 -1.403) 3.121 2.864 ( 0.000 -4.060 1.380) 4.288 2.874 ( 0.000 -2.784 -3.239) 4.271 2.885 ( 0.000 -1.377 -2.910) 3.219 2.936 ( 0.000 1.416 2.955) 3.277 2.976 ( 0.000 1.444 -1.055) 1.788 2.998 ( 0.000 1.235 -0.563) 1.358 3.012 ( 0.000 0.204 3.172) 3.178 3.016 ( 0.000 -2.274 4.777) 5.290 3.046 ( 0.000 -1.632 2.328) 2.843 3.062 ( 0.000 -0.601 2.865) 2.927 3.071 ( 0.000 1.513 -1.262) 1.970 3.084 ( 0.000 -0.858 -0.376) 0.937 3.101 ( 0.000 1.326 -2.114) 2.495 3.108 ( 0.000 -1.389 3.696) 3.949 3.129 ( 0.000 -1.805 -3.544) 3.977 3.176 ( 0.000 -4.496 -0.702) 4.551 3.189 ( 0.000 6.717 3.238) 7.457 3.218 ( 0.000 4.043 -0.402) 4.063 3.234 ( 0.000 2.733 -0.426) 2.766 3.250 ( 0.000 2.276 1.863) 2.942 3.264 ( 0.000 0.595 6.474) 6.502 3.300 ( 0.000 4.490 1.496) 4.732 3.323 ( 0.000 5.774 -1.387) 5.938 3.348 ( 0.000 3.830 -0.714) 3.896 3.360 ( 0.000 2.670 -0.840) 2.799 3.367 ( 0.000 1.500 0.097) 1.503 3.377 ( 0.000 0.938 -1.899) 2.118 3.388 ( 0.000 1.133 -2.556) 2.796 3.412 ( 0.000 3.079 -2.594) 4.026 3.424 ( 0.000 1.607 -2.512) 2.982 3.424 ( 0.000 1.192 -1.749) 2.117 3.476 ( 0.000 1.755 1.488) 2.301 3.477 ( 0.000 0.012 0.805) 0.805 3.495 ( 0.000 1.389 -1.560) 2.089 3.501 ( 0.000 -2.703 0.468) 2.744 3.546 ( 0.000 0.680 1.465) 1.615 3.572 ( 0.000 -1.167 -0.255) 1.195 3.595 ( 0.000 -0.317 0.955) 1.006 3.607 ( 0.000 -1.981 -3.459) 3.986 3.628 ( 0.000 4.710 3.147) 5.665 3.630 ( 0.000 1.375 1.828) 2.288 3.676 ( 0.000 3.311 0.356) 3.330 3.691 ( 0.000 -1.083 -1.943) 2.225 3.714 ( 0.000 2.233 -5.285) 5.738 3.786 ( 0.000 -0.508 0.647) 0.822 3.796 ( 0.000 2.891 -0.900) 3.028 3.796 ( 0.000 -0.573 -2.116) 2.192 3.833 ( 0.000 2.006 -0.705) 2.127 3.842 ( 0.000 -0.454 0.296) 0.542 3.850 ( 0.000 0.633 -2.138) 2.230 3.857 ( 0.000 3.347 1.904) 3.851 3.863 ( 0.000 -0.673 3.496) 3.560 3.952 ( 0.000 -2.511 -0.338) 2.534 3.956 ( 0.000 -0.648 -0.008) 0.649 3.975 ( 0.000 -2.952 2.003) 3.567 3.990 ( 0.000 -0.658 -5.469) 5.509 4.045 ( 0.000 0.605 0.469) 0.766 4.055 ( 0.000 0.845 -8.130) 8.174 4.091 ( 0.000 0.311 -5.357) 5.366 4.126 ( 0.000 -0.279 -1.720) 1.742 4.137 ( 0.000 -1.928 2.931) 3.508 4.157 ( 0.000 1.676 -3.686) 4.049 4.165 ( 0.000 0.079 2.103) 2.105 4.196 ( 0.000 0.034 1.624) 1.624 4.207 ( 0.000 3.045 -2.509) 3.946 4.221 ( 0.000 -3.242 -0.933) 3.374 4.268 ( 0.000 2.643 -3.803) 4.631 4.306 ( 0.000 0.257 -1.954) 1.971 4.309 ( 0.000 -2.786 0.027) 2.786 4.333 ( 0.000 -1.760 -0.211) 1.772 4.371 ( 0.000 -3.993 -0.514) 4.026 4.388 ( 0.000 -1.069 0.658) 1.255 4.413 ( 0.000 -1.239 -2.668) 2.942 4.417 ( 0.000 -1.398 2.168) 2.580 4.434 ( 0.000 -0.022 -1.800) 1.800 4.487 ( 0.000 -0.283 -5.080) 5.088 4.524 ( 0.000 -4.765 -1.898) 5.130 4.577 ( 0.000 -3.227 -2.817) 4.284 4.587 ( 0.000 -3.042 1.109) 3.238 4.762 ( 0.000 0.459 -0.255) 0.525 4.776 ( 0.000 1.759 3.544) 3.957 4.817 ( 0.000 0.763 -1.402) 1.596 4.822 ( 0.000 2.024 3.767) 4.277 4.825 ( 0.000 1.049 2.200) 2.437 4.890 ( 0.000 4.318 -0.399) 4.337 4.898 ( 0.000 -0.261 4.624) 4.632 4.917 ( 0.000 1.639 8.187) 8.350 4.947 ( 0.000 1.940 1.624) 2.530 4.977 ( 0.000 -3.813 -1.653) 4.156 5.074 ( 0.000 -0.259 0.853) 0.892 5.101 ( 0.000 3.693 -6.200) 7.217 5.122 ( 0.000 -0.551 -3.194) 3.242 5.188 ( 0.000 4.195 -0.477) 4.222 5.224 ( 0.000 0.636 -2.326) 2.412 5.229 ( 0.000 -0.093 -2.097) 2.099 5.410 ( 0.000 -1.954 1.359) 2.381 5.431 ( 0.000 -1.787 -0.330) 1.817 5.471 ( 0.000 -0.454 1.561) 1.625 5.487 ( 0.000 -1.407 -0.519) 1.500 5.540 ( 0.000 2.011 0.337) 2.039 5.676 ( 0.000 -3.755 0.224) 3.762 5.897 ( 0.000 -0.016 2.197) 2.197 5.901 ( 0.000 -0.174 2.260) 2.267 5.942 ( 0.000 2.233 2.723) 3.522 6.152 ( 0.000 -7.121 1.179) 7.218 6.493 ( 0.000 0.210 0.028) 0.212 6.505 ( 0.000 -0.269 0.622) 0.678 6.550 ( 0.000 0.081 -0.696) 0.700 6.557 ( 0.000 -0.206 -1.288) 1.305 ======================= Grid point 56 (23/27) ======================= q-point: ( 0.25 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( 3.608 -5.827 -2.426) 7.270 0.789 ( 3.751 -8.674 2.453) 9.764 0.957 ( 6.507 5.538 12.200) 14.894 1.042 ( 0.226 4.674 1.353) 4.871 1.075 ( 3.454 3.840 1.369) 5.344 1.086 ( 4.055 1.656 -2.573) 5.079 1.201 ( 0.601 1.262 -5.615) 5.786 1.235 ( -0.229 4.696 -8.792) 9.970 1.284 ( -4.372 -2.153 0.297) 4.882 1.368 ( -5.973 2.640 0.204) 6.534 1.425 ( -3.665 0.384 2.512) 4.460 1.450 ( -8.133 3.914 1.170) 9.102 1.463 ( -4.286 -1.089 -1.593) 4.700 1.511 ( 0.402 1.413 -2.693) 3.068 1.595 ( -2.806 -0.959 1.417) 3.287 1.609 ( -4.355 2.580 1.561) 5.297 1.645 ( -7.344 -3.193 1.358) 8.122 1.692 ( -4.504 -0.720 -1.845) 4.920 1.703 ( -1.147 -2.438 -0.620) 2.765 1.713 ( -5.344 -0.948 -2.866) 6.137 1.764 ( -3.131 2.840 4.600) 6.248 1.814 ( -1.919 4.480 -0.641) 4.916 1.836 ( -1.823 -1.145 2.624) 3.394 1.871 ( 2.292 0.985 3.376) 4.198 1.898 ( 2.161 2.826 5.590) 6.626 1.935 ( -0.220 -2.340 0.284) 2.368 1.960 ( 3.207 3.612 3.074) 5.725 2.009 ( 1.825 1.489 1.302) 2.691 2.046 ( 1.914 -0.849 5.310) 5.708 2.095 ( 1.089 -2.802 0.005) 3.006 2.115 ( 4.836 2.280 0.940) 5.429 2.124 ( 2.794 0.482 -1.708) 3.310 2.168 ( 0.647 0.607 4.050) 4.146 2.186 ( 1.060 0.773 0.383) 1.367 2.214 ( 0.252 1.015 0.656) 1.234 2.224 ( 0.581 -0.530 -0.539) 0.953 2.261 ( -1.754 -2.354 -0.167) 2.940 2.277 ( 2.390 -4.174 2.427) 5.388 2.326 ( 3.484 -0.928 -0.476) 3.636 2.334 ( -0.886 -3.149 -3.774) 4.994 2.401 ( 0.791 -4.597 -0.740) 4.723 2.410 ( 2.320 -2.114 -5.453) 6.291 2.425 ( 0.708 -3.281 3.937) 5.174 2.456 ( 2.678 -3.017 1.602) 4.340 2.475 ( 4.078 -4.225 3.708) 6.945 2.512 ( -2.003 -1.401 -1.303) 2.770 2.547 ( -1.220 -1.083 0.824) 1.828 2.571 ( -0.070 0.256 -1.298) 1.325 2.592 ( 0.514 0.664 4.618) 4.693 2.601 ( -0.359 -0.993 1.251) 1.637 2.657 ( 2.262 -2.896 -3.123) 4.823 2.677 ( -0.231 0.778 0.275) 0.857 2.680 ( 0.314 -0.813 -0.736) 1.140 2.718 ( -3.470 -3.024 -1.472) 4.832 2.741 ( -0.096 1.614 1.091) 1.951 2.776 ( 1.657 -4.132 0.530) 4.483 2.786 ( 0.960 0.972 1.450) 1.992 2.821 ( 0.679 -0.063 -0.834) 1.077 2.850 ( 0.182 0.164 -2.796) 2.806 2.870 ( -0.807 0.989 0.373) 1.330 2.898 ( -2.373 0.086 1.619) 2.874 2.924 ( -1.405 2.416 -0.184) 2.801 2.955 ( 1.742 -0.761 -0.309) 1.926 2.974 ( 0.436 -1.544 3.325) 3.692 2.991 ( 2.920 -1.344 1.497) 3.546 3.006 ( -1.671 -0.168 2.350) 2.889 3.018 ( -1.024 -2.304 1.454) 2.910 3.038 ( -2.849 1.164 1.958) 3.648 3.061 ( -0.628 2.875 1.623) 3.360 3.069 ( 0.057 0.921 1.104) 1.439 3.089 ( 2.078 0.877 0.888) 2.424 3.107 ( 2.139 0.310 -1.103) 2.427 3.121 ( -1.480 2.840 2.830) 4.274 3.158 ( -1.178 -0.894 -2.359) 2.785 3.175 ( 0.118 1.102 3.538) 3.708 3.194 ( 1.147 1.722 3.076) 3.707 3.206 ( -1.198 1.910 -4.777) 5.282 3.234 ( -0.490 0.302 1.503) 1.609 3.267 ( -2.035 1.609 -1.365) 2.931 3.288 ( 1.531 0.350 -0.091) 1.573 3.294 ( 0.768 -1.898 -1.261) 2.404 3.299 ( -1.934 2.695 -2.451) 4.124 3.312 ( -0.951 3.485 0.206) 3.618 3.335 ( -0.581 1.228 -0.702) 1.529 3.355 ( -0.805 0.863 -1.750) 2.111 3.369 ( -0.852 2.450 -2.127) 3.354 3.372 ( -0.473 0.600 -1.038) 1.289 3.396 ( -0.258 3.564 -2.134) 4.162 3.411 ( 1.257 2.144 0.076) 2.487 3.443 ( -0.260 0.183 -3.882) 3.895 3.473 ( -2.437 -4.156 0.311) 4.828 3.479 ( 3.000 0.741 -0.328) 3.107 3.485 ( -2.406 -2.197 0.199) 3.264 3.487 ( 1.408 0.900 -1.982) 2.592 3.518 ( -0.095 -0.922 -0.078) 0.930 3.578 ( -0.345 0.382 -0.763) 0.920 3.586 ( 0.971 -2.117 -2.404) 3.347 3.623 ( -0.076 0.653 -0.031) 0.658 3.638 ( 1.879 2.770 0.759) 3.433 3.703 ( 0.799 0.758 -1.737) 2.057 3.714 ( 1.710 0.470 2.376) 2.965 3.715 ( 2.614 0.180 2.497) 3.619 3.732 ( 0.660 0.092 1.890) 2.004 3.767 ( -0.182 0.658 -1.623) 1.761 3.782 ( -1.779 -2.054 0.021) 2.717 3.790 ( -2.989 -1.060 1.957) 3.726 3.819 ( -0.625 1.579 -2.123) 2.719 3.833 ( 1.802 1.415 2.111) 3.115 3.846 ( 1.547 0.105 0.293) 1.578 3.861 ( 1.032 1.440 1.035) 2.052 3.881 ( 2.261 1.814 -1.474) 3.252 3.932 ( -1.098 -0.193 -0.166) 1.127 3.937 ( -1.830 -0.071 -0.916) 2.047 3.992 ( -0.597 -1.015 -0.066) 1.179 4.005 ( 0.831 -1.289 -1.849) 2.402 4.044 ( -0.221 0.082 -4.908) 4.914 4.072 ( -1.473 1.557 -3.168) 3.825 4.086 ( -1.250 1.809 -0.744) 2.322 4.110 ( 4.121 -0.035 -0.984) 4.237 4.138 ( 0.323 2.118 -3.577) 4.169 4.156 ( 0.425 0.673 1.314) 1.536 4.163 ( -2.643 0.473 -2.121) 3.422 4.206 ( 1.761 -0.140 -2.818) 3.326 4.246 ( 3.549 -0.685 1.233) 3.819 4.257 ( 1.104 -0.209 -2.409) 2.659 4.264 ( 1.158 0.692 -1.229) 1.824 4.312 ( 3.414 1.924 -2.917) 4.885 4.342 ( -0.210 -1.551 -2.318) 2.797 4.362 ( -0.915 -2.606 -0.789) 2.872 4.372 ( 1.497 -1.795 1.393) 2.721 4.392 ( 0.936 -1.560 0.143) 1.825 4.408 ( -0.724 -1.167 -2.689) 3.019 4.417 ( -0.478 -0.115 0.764) 0.909 4.450 ( 0.976 -0.169 0.034) 0.991 4.472 ( -1.419 0.189 -2.725) 3.079 4.505 ( -0.681 -1.758 -2.497) 3.128 4.542 ( -2.807 -0.749 0.347) 2.926 4.586 ( -1.258 -3.125 -1.886) 3.861 4.776 ( 0.702 0.168 0.108) 0.729 4.780 ( 0.999 -0.723 1.178) 1.705 4.795 ( 0.899 0.280 2.804) 2.958 4.824 ( -0.157 -0.040 2.784) 2.789 4.831 ( 0.300 0.046 3.751) 3.763 4.862 ( -1.450 -1.233 2.924) 3.489 4.885 ( -0.011 2.445 -0.460) 2.488 4.912 ( -1.663 1.003 6.084) 6.386 4.943 ( -1.851 -2.567 -0.029) 3.165 4.962 ( -2.159 -1.546 -0.962) 2.824 5.068 ( -0.590 0.204 0.331) 0.707 5.091 ( -1.845 0.287 -4.729) 5.084 5.118 ( 2.327 6.131 -0.820) 6.609 5.203 ( 0.585 4.638 0.139) 4.677 5.228 ( 0.521 0.958 -3.582) 3.744 5.234 ( 0.347 -0.164 -3.482) 3.503 5.419 ( 0.345 -2.275 0.119) 2.304 5.433 ( 0.148 -1.961 0.812) 2.128 5.451 ( -0.086 0.972 0.379) 1.047 5.504 ( -2.555 2.579 -0.169) 3.634 5.553 ( 4.137 -2.447 0.190) 4.811 5.676 ( -0.673 -4.116 0.350) 4.185 5.894 ( 0.125 0.415 2.210) 2.253 5.917 ( 0.130 0.060 2.513) 2.517 5.942 ( 1.212 0.895 2.524) 2.939 6.099 ( -4.381 -5.306 1.876) 7.132 6.494 ( 0.101 0.125 0.085) 0.182 6.502 ( -0.213 -0.200 0.502) 0.581 6.551 ( 0.074 0.062 -0.777) 0.783 6.556 ( -0.123 -0.138 -1.190) 1.204 ======================= Grid point 57 (24/27) ======================= q-point: (-0.50 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( -3.738 -5.723 -3.200) 7.547 0.771 ( 3.738 -5.723 -3.200) 7.547 1.053 ( -0.742 -0.461 1.965) 2.150 1.053 ( 0.742 -0.461 1.965) 2.150 1.169 ( -4.541 5.615 5.216) 8.908 1.169 ( 4.541 5.615 5.216) 8.908 1.245 ( -4.871 4.840 1.721) 7.079 1.245 ( 4.871 4.840 1.721) 7.079 1.274 ( -2.817 0.579 0.096) 2.877 1.274 ( 2.817 0.579 0.096) 2.877 1.335 ( -4.984 3.271 -4.912) 7.724 1.335 ( 4.984 3.271 -4.912) 7.724 1.408 ( -5.312 -2.966 -2.047) 6.419 1.408 ( 5.312 -2.966 -2.047) 6.419 1.536 ( -1.729 -2.351 -1.151) 3.138 1.536 ( 1.729 -2.351 -1.151) 3.138 1.610 ( -2.101 -2.274 -1.017) 3.258 1.610 ( 2.101 -2.274 -1.017) 3.258 1.645 ( -1.374 2.891 -2.141) 3.851 1.645 ( 1.374 2.891 -2.141) 3.851 1.795 ( -2.191 0.888 5.073) 5.597 1.795 ( 2.191 0.888 5.073) 5.597 1.833 ( -3.251 -1.393 1.536) 3.856 1.833 ( 3.251 -1.393 1.536) 3.856 1.969 ( -2.695 -0.939 -0.551) 2.907 1.969 ( 2.695 -0.939 -0.551) 2.907 2.014 ( -2.837 2.578 2.816) 4.757 2.014 ( 2.837 2.578 2.816) 4.757 2.058 ( -6.630 1.693 3.467) 7.671 2.058 ( 6.630 1.693 3.467) 7.671 2.164 ( -3.949 -3.415 2.610) 5.837 2.164 ( 3.949 -3.415 2.610) 5.837 2.213 ( -3.494 -1.114 1.460) 3.948 2.213 ( 3.494 -1.114 1.460) 3.948 2.223 ( -2.839 -0.360 -2.323) 3.686 2.223 ( 2.839 -0.360 -2.323) 3.686 2.284 ( -4.654 0.048 -0.496) 4.680 2.284 ( 4.654 0.048 -0.496) 4.680 2.305 ( -5.313 -1.513 -0.067) 5.525 2.305 ( 5.313 -1.513 -0.067) 5.525 2.432 ( -5.968 -0.588 5.624) 8.221 2.432 ( 5.968 -0.588 5.624) 8.221 2.468 ( -0.934 -5.391 -0.788) 5.528 2.468 ( 0.934 -5.391 -0.788) 5.528 2.517 ( -1.115 -3.476 -0.888) 3.757 2.517 ( 1.115 -3.476 -0.888) 3.757 2.554 ( -5.669 -3.230 -1.906) 6.797 2.554 ( 5.669 -3.230 -1.906) 6.797 2.618 ( -3.812 0.261 4.607) 5.985 2.618 ( 3.812 0.261 4.607) 5.985 2.636 ( -1.475 0.643 1.932) 2.514 2.636 ( 1.475 0.643 1.932) 2.514 2.721 ( -0.123 0.533 -1.769) 1.852 2.721 ( 0.123 0.533 -1.769) 1.852 2.774 ( -1.201 0.875 3.330) 3.647 2.774 ( 1.201 0.875 3.330) 3.647 2.798 ( -4.204 4.290 3.703) 7.056 2.798 ( 4.204 4.290 3.703) 7.056 2.856 ( -5.412 3.421 -0.361) 6.413 2.856 ( 5.412 3.421 -0.361) 6.413 2.907 ( -5.796 2.114 1.038) 6.256 2.907 ( 5.796 2.114 1.038) 6.256 2.946 ( -2.964 -1.390 -2.284) 3.991 2.946 ( 2.964 -1.390 -2.284) 3.991 2.993 ( -1.309 1.940 -2.835) 3.676 2.993 ( 1.309 1.940 -2.835) 3.676 3.015 ( -3.013 -2.315 0.017) 3.799 3.015 ( 3.013 -2.315 0.017) 3.799 3.074 ( -4.503 1.160 -1.180) 4.797 3.074 ( 4.503 1.160 -1.180) 4.797 3.088 ( -1.385 0.775 4.028) 4.330 3.088 ( 1.385 0.775 4.028) 4.330 3.144 ( -3.488 0.239 2.064) 4.060 3.144 ( 3.488 0.239 2.064) 4.060 3.180 ( -3.276 -1.074 2.446) 4.227 3.180 ( 3.276 -1.074 2.446) 4.227 3.225 ( -2.197 3.182 -2.523) 4.617 3.225 ( 2.197 3.182 -2.523) 4.617 3.244 ( -0.921 2.539 -2.980) 4.022 3.244 ( 0.921 2.539 -2.980) 4.022 3.293 ( -2.127 -0.722 -0.444) 2.290 3.293 ( 2.127 -0.722 -0.444) 2.290 3.317 ( -0.424 0.399 -4.873) 4.908 3.317 ( 0.424 0.399 -4.873) 4.908 3.375 ( -1.750 -1.696 -2.254) 3.319 3.375 ( 1.750 -1.696 -2.254) 3.319 3.390 ( -1.276 0.518 -2.191) 2.588 3.390 ( 1.276 0.518 -2.191) 2.588 3.409 ( -2.398 -2.320 -0.727) 3.415 3.409 ( 2.398 -2.320 -0.727) 3.415 3.443 ( -1.704 -2.050 -1.825) 3.231 3.443 ( 1.704 -2.050 -1.825) 3.231 3.537 ( -2.943 -0.860 0.496) 3.106 3.537 ( 2.943 -0.860 0.496) 3.106 3.546 ( -1.307 -0.033 0.634) 1.453 3.546 ( 1.307 -0.033 0.634) 1.453 3.607 ( -2.754 0.434 -0.693) 2.873 3.607 ( 2.754 0.434 -0.693) 2.873 3.683 ( -1.952 2.381 2.481) 3.954 3.683 ( 1.952 2.381 2.481) 3.954 3.721 ( -2.184 -0.014 1.841) 2.856 3.721 ( 2.184 -0.014 1.841) 2.856 3.758 ( -1.436 -2.114 -0.110) 2.558 3.758 ( 1.436 -2.114 -0.110) 2.558 3.780 ( -0.709 0.834 2.309) 2.555 3.780 ( 0.709 0.834 2.309) 2.555 3.827 ( -1.766 -0.270 -0.736) 1.933 3.827 ( 1.766 -0.270 -0.736) 1.933 3.872 ( -0.709 -0.104 -2.397) 2.501 3.872 ( 0.709 -0.104 -2.397) 2.501 3.907 ( -0.208 0.926 1.420) 1.708 3.907 ( 0.208 0.926 1.420) 1.708 3.940 ( -2.843 0.988 1.985) 3.606 3.940 ( 2.843 0.988 1.985) 3.606 4.041 ( -0.825 0.176 1.350) 1.592 4.041 ( 0.825 0.176 1.350) 1.592 4.069 ( -0.890 1.708 -7.746) 7.982 4.069 ( 0.890 1.708 -7.746) 7.982 4.123 ( -0.644 1.877 -1.799) 2.678 4.123 ( 0.644 1.877 -1.799) 2.678 4.178 ( -1.918 2.037 -1.490) 3.170 4.178 ( 1.918 2.037 -1.490) 3.170 4.245 ( -1.560 -1.616 -4.668) 5.180 4.245 ( 1.560 -1.616 -4.668) 5.180 4.286 ( -2.729 -0.240 -0.275) 2.753 4.286 ( 2.729 -0.240 -0.275) 2.753 4.346 ( -3.541 1.019 -1.613) 4.023 4.346 ( 3.541 1.019 -1.613) 4.023 4.375 ( -1.818 -0.098 -0.147) 1.827 4.375 ( 1.818 -0.098 -0.147) 1.827 4.408 ( -1.520 -1.673 -1.234) 2.575 4.408 ( 1.520 -1.673 -1.234) 2.575 4.417 ( -3.086 -0.610 -0.183) 3.151 4.417 ( 3.086 -0.610 -0.183) 3.151 4.466 ( -0.747 0.176 0.609) 0.980 4.466 ( 0.747 0.176 0.609) 0.980 4.542 ( -1.975 0.137 -1.651) 2.578 4.542 ( 1.975 0.137 -1.651) 2.578 4.801 ( -0.756 -1.685 3.672) 4.110 4.801 ( 0.756 -1.685 3.672) 4.110 4.811 ( -0.692 -2.098 2.302) 3.190 4.811 ( 0.692 -2.098 2.302) 3.190 4.857 ( -2.489 -0.450 2.961) 3.894 4.857 ( 2.489 -0.450 2.961) 3.894 4.879 ( -2.936 -2.600 1.058) 4.062 4.879 ( 2.936 -2.600 1.058) 4.062 4.911 ( -1.939 1.092 -1.638) 2.763 4.911 ( 1.939 1.092 -1.638) 2.763 5.064 ( -0.626 0.296 -1.989) 2.106 5.064 ( 0.626 0.296 -1.989) 2.106 5.181 ( -2.704 6.407 0.962) 7.020 5.181 ( 2.704 6.407 0.962) 7.020 5.237 ( -0.217 0.333 -4.737) 4.754 5.237 ( 0.217 0.333 -4.737) 4.754 5.428 ( -0.523 -1.838 0.853) 2.092 5.428 ( 0.523 -1.838 0.853) 2.092 5.463 ( -1.158 1.916 -0.572) 2.311 5.463 ( 1.158 1.916 -0.572) 2.311 5.635 ( -3.288 -3.695 0.276) 4.954 5.635 ( 3.288 -3.695 0.276) 4.954 5.903 ( -0.753 0.836 2.385) 2.637 5.903 ( 0.753 0.836 2.385) 2.637 6.005 ( -4.190 -2.347 2.451) 5.392 6.005 ( 4.190 -2.347 2.451) 5.392 6.497 ( -0.214 -0.051 0.262) 0.342 6.497 ( 0.214 -0.051 0.262) 0.342 6.553 ( -0.128 -0.015 -0.970) 0.979 6.553 ( 0.128 -0.015 -0.970) 0.979 ======================= Grid point 60 (25/27) ======================= q-point: ( 0.00 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( 0.000 -1.205 -4.713) 4.865 0.595 ( 0.000 1.205 -4.713) 4.865 0.991 ( 0.000 -3.412 2.661) 4.327 0.991 ( 0.000 3.412 2.661) 4.327 1.164 ( 0.000 -6.000 2.883) 6.657 1.164 ( 0.000 6.000 2.883) 6.657 1.203 ( 0.000 -8.267 3.245) 8.881 1.203 ( 0.000 8.267 3.245) 8.881 1.371 ( 0.000 -5.567 -8.120) 9.845 1.371 ( 0.000 5.567 -8.120) 9.845 1.533 ( 0.000 -0.409 -0.461) 0.616 1.533 ( 0.000 0.409 -0.461) 0.616 1.561 ( 0.000 -2.799 3.673) 4.618 1.561 ( 0.000 2.799 3.673) 4.618 1.661 ( 0.000 -4.969 -0.701) 5.018 1.661 ( 0.000 4.969 -0.701) 5.018 1.677 ( 0.000 -2.685 -2.268) 3.515 1.677 ( 0.000 2.685 -2.268) 3.515 1.791 ( 0.000 -1.306 -0.434) 1.376 1.791 ( 0.000 1.306 -0.434) 1.376 1.858 ( 0.000 -0.662 3.922) 3.977 1.858 ( 0.000 0.662 3.922) 3.977 1.894 ( 0.000 -0.842 1.110) 1.393 1.894 ( 0.000 0.842 1.110) 1.393 1.935 ( 0.000 -8.761 6.457) 10.884 1.935 ( 0.000 8.761 6.457) 10.884 1.982 ( 0.000 -2.183 0.061) 2.184 1.982 ( 0.000 2.183 0.061) 2.184 2.016 ( 0.000 -5.431 2.496) 5.977 2.016 ( 0.000 5.431 2.496) 5.977 2.088 ( 0.000 -3.929 0.972) 4.047 2.088 ( 0.000 3.929 0.972) 4.047 2.130 ( 0.000 -2.510 1.772) 3.073 2.130 ( 0.000 2.510 1.772) 3.073 2.210 ( 0.000 -5.272 2.051) 5.656 2.210 ( 0.000 5.272 2.051) 5.656 2.231 ( 0.000 -1.009 -0.369) 1.074 2.231 ( 0.000 1.009 -0.369) 1.074 2.278 ( 0.000 -0.135 -1.138) 1.146 2.278 ( 0.000 0.135 -1.138) 1.146 2.287 ( 0.000 -5.660 2.194) 6.071 2.287 ( 0.000 5.660 2.194) 6.071 2.400 ( 0.000 -4.500 -0.426) 4.520 2.400 ( 0.000 4.500 -0.426) 4.520 2.496 ( 0.000 -3.766 -0.429) 3.790 2.496 ( 0.000 3.766 -0.429) 3.790 2.555 ( 0.000 -4.989 -1.487) 5.206 2.555 ( 0.000 4.989 -1.487) 5.206 2.586 ( 0.000 -0.752 -2.166) 2.293 2.586 ( 0.000 0.752 -2.166) 2.293 2.650 ( 0.000 -0.245 -2.762) 2.773 2.650 ( 0.000 0.245 -2.762) 2.773 2.689 ( 0.000 -2.708 1.677) 3.185 2.689 ( 0.000 2.708 1.677) 3.185 2.759 ( 0.000 -5.036 -2.499) 5.622 2.759 ( 0.000 5.036 -2.499) 5.622 2.766 ( 0.000 -0.502 3.232) 3.271 2.766 ( 0.000 0.502 3.232) 3.271 2.827 ( 0.000 -0.982 -1.575) 1.856 2.827 ( 0.000 0.982 -1.575) 1.856 2.913 ( 0.000 -2.582 2.174) 3.376 2.913 ( 0.000 2.582 2.174) 3.376 2.968 ( 0.000 -6.397 -2.258) 6.784 2.968 ( 0.000 6.397 -2.258) 6.784 2.999 ( 0.000 -0.389 1.970) 2.008 2.999 ( 0.000 0.389 1.970) 2.008 3.015 ( 0.000 -3.169 0.564) 3.219 3.015 ( 0.000 3.169 0.564) 3.219 3.044 ( 0.000 -0.585 -0.556) 0.808 3.044 ( 0.000 0.585 -0.556) 0.808 3.093 ( 0.000 -1.126 0.072) 1.128 3.093 ( 0.000 1.126 0.072) 1.128 3.097 ( 0.000 -0.069 -0.487) 0.492 3.097 ( 0.000 0.069 -0.487) 0.492 3.206 ( 0.000 -4.350 -1.024) 4.469 3.206 ( 0.000 4.350 -1.024) 4.469 3.269 ( 0.000 -0.636 6.808) 6.838 3.269 ( 0.000 0.636 6.808) 6.838 3.285 ( 0.000 -0.209 2.965) 2.973 3.285 ( 0.000 0.209 2.965) 2.973 3.345 ( 0.000 -0.432 -0.090) 0.441 3.345 ( 0.000 0.432 -0.090) 0.441 3.376 ( 0.000 -2.330 -1.065) 2.562 3.376 ( 0.000 2.330 -1.065) 2.562 3.393 ( 0.000 -1.871 -2.059) 2.782 3.393 ( 0.000 1.871 -2.059) 2.782 3.443 ( 0.000 -3.675 0.338) 3.690 3.443 ( 0.000 3.675 0.338) 3.690 3.448 ( 0.000 -1.410 -0.475) 1.488 3.448 ( 0.000 1.410 -0.475) 1.488 3.466 ( 0.000 -1.221 -0.270) 1.250 3.466 ( 0.000 1.221 -0.270) 1.250 3.518 ( 0.000 -1.777 -1.940) 2.631 3.518 ( 0.000 1.777 -1.940) 2.631 3.539 ( 0.000 -2.551 -2.806) 3.793 3.539 ( 0.000 2.551 -2.806) 3.793 3.581 ( 0.000 -0.313 -0.698) 0.765 3.581 ( 0.000 0.313 -0.698) 0.765 3.669 ( 0.000 -0.498 1.857) 1.923 3.669 ( 0.000 0.498 1.857) 1.923 3.721 ( 0.000 -2.521 -1.647) 3.011 3.721 ( 0.000 2.521 -1.647) 3.011 3.769 ( 0.000 -0.710 -0.192) 0.735 3.769 ( 0.000 0.710 -0.192) 0.735 3.799 ( 0.000 -4.625 2.497) 5.256 3.799 ( 0.000 4.625 2.497) 5.256 3.844 ( 0.000 -0.689 1.575) 1.720 3.844 ( 0.000 0.689 1.575) 1.720 3.874 ( 0.000 -0.491 0.891) 1.017 3.874 ( 0.000 0.491 0.891) 1.017 3.911 ( 0.000 -1.044 0.351) 1.101 3.911 ( 0.000 1.044 0.351) 1.101 3.928 ( 0.000 -0.950 -3.940) 4.052 3.928 ( 0.000 0.950 -3.940) 4.052 4.043 ( 0.000 -1.988 -4.769) 5.167 4.043 ( 0.000 1.988 -4.769) 5.167 4.047 ( 0.000 -4.088 -3.528) 5.400 4.047 ( 0.000 4.088 -3.528) 5.400 4.106 ( 0.000 -0.781 2.708) 2.819 4.106 ( 0.000 0.781 2.708) 2.819 4.177 ( 0.000 -0.414 2.385) 2.421 4.177 ( 0.000 0.414 2.385) 2.421 4.219 ( 0.000 -5.044 -4.190) 6.557 4.219 ( 0.000 5.044 -4.190) 6.557 4.253 ( 0.000 -2.072 -5.298) 5.689 4.253 ( 0.000 2.072 -5.298) 5.689 4.289 ( 0.000 -0.030 -2.461) 2.461 4.289 ( 0.000 0.030 -2.461) 2.461 4.331 ( 0.000 -0.649 1.749) 1.865 4.331 ( 0.000 0.649 1.749) 1.865 4.355 ( 0.000 -1.043 2.004) 2.259 4.355 ( 0.000 1.043 2.004) 2.259 4.425 ( 0.000 -0.733 -1.791) 1.935 4.425 ( 0.000 0.733 -1.791) 1.935 4.483 ( 0.000 -0.276 -4.571) 4.579 4.483 ( 0.000 0.276 -4.571) 4.579 4.553 ( 0.000 -0.145 -1.264) 1.272 4.553 ( 0.000 0.145 -1.264) 1.272 4.780 ( 0.000 -0.872 1.225) 1.503 4.780 ( 0.000 0.872 1.225) 1.503 4.830 ( 0.000 -0.728 3.324) 3.403 4.830 ( 0.000 0.728 3.324) 3.403 4.865 ( 0.000 -2.343 0.201) 2.351 4.865 ( 0.000 2.343 0.201) 2.351 4.937 ( 0.000 -0.530 6.318) 6.340 4.937 ( 0.000 0.530 6.318) 6.340 4.956 ( 0.000 -1.145 0.893) 1.452 4.956 ( 0.000 1.145 0.893) 1.452 5.086 ( 0.000 -1.490 -3.996) 4.265 5.086 ( 0.000 1.490 -3.996) 4.265 5.205 ( 0.000 -3.272 0.425) 3.299 5.205 ( 0.000 3.272 0.425) 3.299 5.228 ( 0.000 -0.181 -3.441) 3.446 5.228 ( 0.000 0.181 -3.441) 3.446 5.393 ( 0.000 -1.234 -0.824) 1.484 5.393 ( 0.000 1.234 -0.824) 1.484 5.468 ( 0.000 -0.329 0.987) 1.041 5.468 ( 0.000 0.329 0.987) 1.041 5.597 ( 0.000 -3.723 0.147) 3.726 5.597 ( 0.000 3.723 0.147) 3.726 5.898 ( 0.000 -0.113 2.215) 2.218 5.898 ( 0.000 0.113 2.215) 2.218 6.018 ( 0.000 -5.584 2.824) 6.258 6.018 ( 0.000 5.584 2.824) 6.258 6.499 ( 0.000 -0.321 0.283) 0.428 6.499 ( 0.000 0.321 0.283) 0.428 6.553 ( 0.000 -0.200 -0.971) 0.992 6.553 ( 0.000 0.200 -0.971) 0.992 ======================= Grid point 62 (26/27) ======================= q-point: ( 0.25 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 4.174 -3.210 -4.568) 6.971 0.654 ( 4.174 3.210 -4.568) 6.971 1.058 ( 3.758 -2.782 6.186) 7.755 1.058 ( 3.758 2.782 6.186) 7.755 1.144 ( -0.788 -2.915 1.599) 3.416 1.144 ( -0.788 2.915 1.599) 3.416 1.188 ( 2.149 -2.850 -1.364) 3.821 1.188 ( 2.149 2.850 -1.364) 3.821 1.330 ( -2.420 -4.076 -6.398) 7.963 1.330 ( -2.420 4.076 -6.398) 7.963 1.473 ( -5.869 -1.960 2.730) 6.763 1.473 ( -5.869 1.960 2.730) 6.763 1.531 ( -3.836 -4.605 -0.028) 5.993 1.531 ( -3.836 4.605 -0.028) 5.993 1.588 ( -5.089 -3.761 2.260) 6.719 1.588 ( -5.089 3.761 2.260) 6.719 1.665 ( -7.044 -0.398 -4.124) 8.172 1.665 ( -7.044 0.398 -4.124) 8.172 1.683 ( -2.151 -2.871 -2.169) 4.192 1.683 ( -2.151 2.871 -2.169) 4.192 1.816 ( -2.040 -2.478 4.548) 5.567 1.816 ( -2.040 2.478 4.548) 5.567 1.857 ( -1.039 -1.128 0.018) 1.534 1.857 ( -1.039 1.128 0.018) 1.534 1.932 ( -0.459 -1.490 3.516) 3.846 1.932 ( -0.459 1.490 3.516) 3.846 2.022 ( 0.453 -3.395 3.701) 5.042 2.022 ( 0.453 3.395 3.701) 5.042 2.078 ( 0.853 -1.530 2.451) 3.013 2.078 ( 0.853 1.530 2.451) 3.013 2.121 ( 4.372 -1.409 3.811) 5.969 2.121 ( 4.372 1.409 3.811) 5.969 2.150 ( 3.708 -0.964 3.203) 4.994 2.150 ( 3.708 0.964 3.203) 4.994 2.222 ( -1.023 -2.395 -2.768) 3.800 2.222 ( -1.023 2.395 -2.768) 3.800 2.239 ( 1.676 -0.840 -4.352) 4.739 2.239 ( 1.676 0.840 -4.352) 4.739 2.305 ( 2.804 -2.818 3.035) 5.002 2.305 ( 2.804 2.818 3.035) 5.002 2.335 ( 0.412 -3.621 0.385) 3.664 2.335 ( 0.412 3.621 0.385) 3.664 2.410 ( 3.435 -1.688 2.666) 4.665 2.410 ( 3.435 1.688 2.666) 4.665 2.472 ( -2.797 -3.068 -3.499) 5.429 2.472 ( -2.797 3.068 -3.499) 5.429 2.545 ( -0.518 -1.251 2.646) 2.972 2.545 ( -0.518 1.251 2.646) 2.972 2.600 ( -0.758 -2.069 0.520) 2.264 2.600 ( -0.758 2.069 0.520) 2.264 2.640 ( 0.799 -0.870 -0.795) 1.423 2.640 ( 0.799 0.870 -0.795) 1.423 2.695 ( 2.224 -2.394 -1.396) 3.553 2.695 ( 2.224 2.394 -1.396) 3.553 2.768 ( 4.210 -2.301 -0.901) 4.882 2.768 ( 4.210 2.301 -0.901) 4.882 2.806 ( 2.738 -1.274 1.667) 3.450 2.806 ( 2.738 1.274 1.667) 3.450 2.874 ( 0.761 -2.926 -2.927) 4.208 2.874 ( 0.761 2.926 -2.927) 4.208 2.896 ( 0.559 -0.852 3.368) 3.518 2.896 ( 0.559 0.852 3.368) 3.518 2.955 ( -1.577 -3.038 1.074) 3.588 2.955 ( -1.577 3.038 1.074) 3.588 2.974 ( 0.669 -0.906 -2.716) 2.940 2.974 ( 0.669 0.906 -2.716) 2.940 3.035 ( -2.242 -1.138 2.634) 3.641 3.035 ( -2.242 1.138 2.634) 3.641 3.085 ( 1.895 -2.417 -2.826) 4.174 3.085 ( 1.895 2.417 -2.826) 4.174 3.104 ( 1.530 -2.153 2.464) 3.612 3.104 ( 1.530 2.153 2.464) 3.612 3.153 ( 1.883 -3.262 -0.143) 3.769 3.153 ( 1.883 3.262 -0.143) 3.769 3.200 ( 0.203 -3.374 4.950) 5.994 3.200 ( 0.203 3.374 4.950) 5.994 3.238 ( -2.390 -0.837 4.287) 4.979 3.238 ( -2.390 0.837 4.287) 4.979 3.287 ( -0.876 -3.466 -2.485) 4.354 3.287 ( -0.876 3.466 -2.485) 4.354 3.327 ( -3.041 -0.896 -1.281) 3.419 3.327 ( -3.041 0.896 -1.281) 3.419 3.353 ( -3.231 -1.859 -1.752) 4.119 3.353 ( -3.231 1.859 -1.752) 4.119 3.365 ( -0.310 -2.551 -0.357) 2.594 3.365 ( -0.310 2.551 -0.357) 2.594 3.391 ( -2.178 -3.250 1.342) 4.136 3.391 ( -2.178 3.250 1.342) 4.136 3.419 ( -1.118 -3.877 -2.730) 4.872 3.419 ( -1.118 3.877 -2.730) 4.872 3.458 ( -0.132 -1.083 -3.385) 3.556 3.458 ( -0.132 1.083 -3.385) 3.556 3.486 ( -2.326 -2.488 -1.557) 3.745 3.486 ( -2.326 2.488 -1.557) 3.745 3.544 ( 2.111 -3.536 -1.715) 4.461 3.544 ( 2.111 3.536 -1.715) 4.461 3.615 ( 1.867 -4.347 -0.807) 4.799 3.615 ( 1.867 4.347 -0.807) 4.799 3.685 ( -1.707 -1.985 2.156) 3.392 3.685 ( -1.707 1.985 2.156) 3.392 3.713 ( 0.708 -0.370 1.213) 1.453 3.713 ( 0.708 0.370 1.213) 1.453 3.765 ( 0.066 -1.725 1.951) 2.605 3.765 ( 0.066 1.725 1.951) 2.605 3.797 ( -0.185 -0.906 2.064) 2.262 3.797 ( -0.185 0.906 2.064) 2.262 3.832 ( -0.801 -3.262 -0.980) 3.499 3.832 ( -0.801 3.262 -0.980) 3.499 3.853 ( -0.984 -0.562 -2.444) 2.694 3.853 ( -0.984 0.562 -2.444) 2.694 3.900 ( 1.476 -1.079 -2.167) 2.835 3.900 ( 1.476 1.079 -2.167) 2.835 3.964 ( -0.139 -1.361 0.296) 1.400 3.964 ( -0.139 1.361 0.296) 1.400 4.013 ( 1.603 -2.229 -1.989) 3.390 4.013 ( 1.603 2.229 -1.989) 3.390 4.102 ( -0.347 -1.130 -0.549) 1.303 4.102 ( -0.347 1.130 -0.549) 1.303 4.151 ( 3.327 -2.367 -0.974) 4.197 4.151 ( 3.327 2.367 -0.974) 4.197 4.169 ( 0.444 -1.046 -2.962) 3.172 4.169 ( 0.444 1.046 -2.962) 3.172 4.228 ( -0.670 -1.764 -4.397) 4.784 4.228 ( -0.670 1.764 -4.397) 4.784 4.262 ( 2.135 -1.616 0.265) 2.691 4.262 ( 2.135 1.616 0.265) 2.691 4.311 ( 2.080 -1.334 -2.453) 3.482 4.311 ( 2.080 1.334 -2.453) 3.482 4.342 ( 0.393 -1.618 0.967) 1.925 4.342 ( 0.393 1.618 0.967) 1.925 4.373 ( 1.835 -1.567 0.524) 2.469 4.373 ( 1.835 1.567 0.524) 2.469 4.436 ( 0.332 -0.914 -0.123) 0.981 4.436 ( 0.332 0.914 -0.123) 0.981 4.479 ( -0.689 -0.734 -3.525) 3.666 4.479 ( -0.689 0.734 -3.525) 3.666 4.544 ( -0.426 -1.109 -1.457) 1.880 4.544 ( -0.426 1.109 -1.457) 1.880 4.789 ( 0.019 -0.910 2.052) 2.244 4.789 ( 0.019 0.910 2.052) 2.244 4.799 ( -2.110 -2.071 0.957) 3.108 4.799 ( -2.110 2.071 0.957) 3.108 4.836 ( -1.053 -0.216 2.847) 3.044 4.836 ( -1.053 0.216 2.847) 3.044 4.916 ( -2.263 -0.581 3.001) 3.803 4.916 ( -2.263 0.581 3.001) 3.803 4.939 ( -1.103 -1.512 0.750) 2.016 4.939 ( -1.103 1.512 0.750) 2.016 5.078 ( -0.808 -0.778 -2.416) 2.663 5.078 ( -0.808 0.778 -2.416) 2.663 5.224 ( 0.876 -1.416 -1.522) 2.256 5.224 ( 0.876 1.416 -1.522) 2.256 5.245 ( 1.978 -2.314 -1.428) 3.363 5.245 ( 1.978 2.314 -1.428) 3.363 5.392 ( -0.218 -1.130 -0.748) 1.372 5.392 ( -0.218 1.130 -0.748) 1.372 5.489 ( 1.656 -2.743 0.144) 3.207 5.489 ( 1.656 2.743 0.144) 3.207 5.584 ( -1.092 -4.600 0.492) 4.753 5.584 ( -1.092 4.600 0.492) 4.753 5.906 ( 0.728 -0.760 2.326) 2.553 5.906 ( 0.728 0.760 2.326) 2.553 5.996 ( -1.748 -4.352 2.750) 5.437 5.996 ( -1.748 4.352 2.750) 5.437 6.498 ( -0.069 -0.225 0.266) 0.355 6.498 ( -0.069 0.225 0.266) 0.355 6.553 ( -0.002 -0.136 -0.978) 0.988 6.553 ( -0.002 0.136 -0.978) 0.988 ======================= Grid point 64 (27/27) ======================= q-point: (-0.50 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 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 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 23 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( 0.000 0.000 -4.139) 4.139 0.704 ( 0.000 0.000 -4.139) 4.139 1.057 ( 0.000 0.000 -0.493) 0.493 1.057 ( 0.000 0.000 -0.493) 0.493 1.195 ( 0.000 -0.000 5.687) 5.687 1.195 ( 0.000 0.000 5.687) 5.687 1.302 ( 0.000 -0.000 -4.570) 4.570 1.302 ( 0.000 0.000 -4.570) 4.570 1.315 ( 0.000 -0.000 3.654) 3.654 1.315 ( 0.000 0.000 3.654) 3.654 1.353 ( 0.000 0.000 2.025) 2.025 1.353 ( 0.000 0.000 2.025) 2.025 1.406 ( -0.000 0.000 -1.666) 1.666 1.406 ( -0.000 0.000 -1.666) 1.666 1.505 ( 0.000 0.000 -6.805) 6.805 1.505 ( 0.000 0.000 -6.805) 6.805 1.584 ( 0.000 -0.000 1.606) 1.606 1.584 ( 0.000 0.000 1.606) 1.606 1.710 ( -0.000 0.000 -0.675) 0.675 1.710 ( 0.000 0.000 -0.675) 0.675 1.745 ( 0.000 0.000 2.784) 2.784 1.745 ( 0.000 0.000 2.784) 2.784 1.856 ( 0.000 0.000 4.052) 4.052 1.856 ( 0.000 0.000 4.052) 4.052 1.956 ( 0.000 0.000 -2.024) 2.024 1.956 ( 0.000 0.000 -2.024) 2.024 1.995 ( 0.000 -0.000 5.383) 5.383 1.995 ( 0.000 0.000 5.383) 5.383 2.088 ( 0.000 0.000 0.980) 0.980 2.088 ( -0.000 0.000 0.980) 0.980 2.167 ( 0.000 -0.000 3.148) 3.148 2.167 ( 0.000 0.000 3.148) 3.148 2.174 ( -0.000 -0.000 3.082) 3.082 2.174 ( 0.000 0.000 3.082) 3.082 2.222 ( 0.000 0.000 -1.833) 1.833 2.222 ( 0.000 0.000 -1.833) 1.833 2.268 ( 0.000 0.000 -3.117) 3.117 2.268 ( 0.000 0.000 -3.117) 3.117 2.320 ( 0.000 -0.000 0.450) 0.450 2.320 ( 0.000 0.000 0.450) 0.450 2.359 ( 0.000 0.000 -1.403) 1.403 2.359 ( 0.000 0.000 -1.403) 1.403 2.451 ( 0.000 0.000 -4.434) 4.434 2.451 ( 0.000 0.000 -4.434) 4.434 2.466 ( 0.000 -0.000 2.678) 2.678 2.466 ( 0.000 0.000 2.678) 2.678 2.518 ( 0.000 0.000 -0.440) 0.440 2.518 ( 0.000 0.000 -0.440) 0.440 2.617 ( 0.000 0.000 7.462) 7.462 2.617 ( 0.000 0.000 7.462) 7.462 2.666 ( 0.000 0.000 4.458) 4.458 2.666 ( 0.000 0.000 4.458) 4.458 2.738 ( 0.000 -0.000 6.015) 6.015 2.738 ( 0.000 0.000 6.015) 6.015 2.750 ( 0.000 -0.000 -3.648) 3.648 2.750 ( 0.000 0.000 -3.648) 3.648 2.844 ( -0.000 0.000 -2.985) 2.985 2.844 ( 0.000 0.000 -2.985) 2.985 2.920 ( 0.000 0.000 3.163) 3.163 2.920 ( 0.000 0.000 3.163) 3.163 2.939 ( -0.000 0.000 5.585) 5.585 2.939 ( 0.000 0.000 5.585) 5.585 2.952 ( 0.000 -0.000 -1.552) 1.552 2.952 ( 0.000 0.000 -1.552) 1.552 2.987 ( -0.000 -0.000 -1.952) 1.952 2.987 ( 0.000 -0.000 -1.952) 1.952 2.999 ( -0.000 0.000 -0.665) 0.665 2.999 ( 0.000 0.000 -0.665) 0.665 3.082 ( -0.000 -0.000 3.457) 3.457 3.082 ( 0.000 0.000 3.457) 3.457 3.117 ( 0.000 0.000 0.260) 0.260 3.117 ( 0.000 0.000 0.260) 0.260 3.142 ( 0.000 -0.000 4.876) 4.876 3.142 ( 0.000 0.000 4.876) 4.876 3.163 ( -0.000 -0.000 -6.192) 6.192 3.163 ( -0.000 0.000 -6.192) 6.192 3.217 ( 0.000 0.000 2.490) 2.490 3.217 ( 0.000 -0.000 2.490) 2.490 3.274 ( 0.000 0.000 -2.723) 2.723 3.274 ( 0.000 -0.000 -2.723) 2.723 3.287 ( 0.000 0.000 -0.703) 0.703 3.287 ( 0.000 0.000 -0.703) 0.703 3.332 ( 0.000 0.000 -5.354) 5.354 3.332 ( 0.000 0.000 -5.354) 5.354 3.347 ( 0.000 0.000 -5.084) 5.084 3.347 ( 0.000 0.000 -5.084) 5.084 3.386 ( 0.000 0.000 -1.985) 1.985 3.386 ( 0.000 0.000 -1.985) 1.985 3.411 ( 0.000 -0.000 -0.486) 0.486 3.411 ( 0.000 0.000 -0.486) 0.486 3.443 ( -0.000 0.000 -1.264) 1.264 3.443 ( 0.000 0.000 -1.264) 1.264 3.449 ( 0.000 -0.000 -2.833) 2.833 3.449 ( -0.000 -0.000 -2.833) 2.833 3.609 ( -0.000 0.000 2.068) 2.068 3.609 ( 0.000 0.000 2.068) 2.068 3.648 ( -0.000 -0.000 1.893) 1.893 3.648 ( 0.000 0.000 1.893) 1.893 3.648 ( 0.000 -0.000 2.205) 2.205 3.648 ( 0.000 0.000 2.205) 2.205 3.718 ( 0.000 0.000 3.497) 3.497 3.718 ( 0.000 0.000 3.497) 3.497 3.778 ( -0.000 -0.000 -2.103) 2.103 3.778 ( -0.000 0.000 -2.103) 2.103 3.783 ( 0.000 -0.000 5.666) 5.666 3.783 ( 0.000 0.000 5.666) 5.666 3.832 ( 0.000 0.000 -5.703) 5.703 3.832 ( -0.000 0.000 -5.703) 5.703 3.837 ( 0.000 -0.000 -1.767) 1.767 3.837 ( 0.000 -0.000 -1.767) 1.767 3.912 ( 0.000 0.000 -3.084) 3.084 3.912 ( 0.000 0.000 -3.084) 3.084 3.963 ( 0.000 0.000 2.725) 2.725 3.963 ( 0.000 0.000 2.725) 2.725 4.037 ( 0.000 0.000 3.799) 3.799 4.037 ( 0.000 0.000 3.799) 3.799 4.089 ( 0.000 0.000 -6.290) 6.290 4.089 ( 0.000 0.000 -6.290) 6.290 4.164 ( 0.000 0.000 -2.110) 2.110 4.164 ( 0.000 0.000 -2.110) 2.110 4.205 ( 0.000 -0.000 -4.098) 4.098 4.205 ( 0.000 0.000 -4.098) 4.098 4.240 ( -0.000 -0.000 -3.420) 3.420 4.240 ( 0.000 0.000 -3.420) 3.420 4.253 ( -0.000 -0.000 0.128) 0.128 4.253 ( 0.000 0.000 0.128) 0.128 4.353 ( -0.000 0.000 -2.899) 2.899 4.353 ( 0.000 0.000 -2.899) 2.899 4.383 ( 0.000 -0.000 0.637) 0.637 4.383 ( 0.000 0.000 0.637) 0.637 4.390 ( 0.000 0.000 0.069) 0.069 4.390 ( 0.000 0.000 0.069) 0.069 4.410 ( -0.000 0.000 1.057) 1.057 4.410 ( -0.000 0.000 1.057) 1.057 4.465 ( -0.000 0.000 -0.650) 0.650 4.465 ( 0.000 0.000 -0.650) 0.650 4.546 ( 0.000 0.000 -1.468) 1.468 4.546 ( 0.000 0.000 -1.468) 1.468 4.751 ( 0.000 0.000 1.309) 1.309 4.751 ( 0.000 0.000 1.309) 1.309 4.802 ( 0.000 0.000 0.450) 0.450 4.802 ( 0.000 0.000 0.450) 0.450 4.851 ( -0.000 0.000 5.280) 5.280 4.851 ( 0.000 0.000 5.280) 5.280 4.865 ( 0.000 0.000 2.979) 2.979 4.865 ( 0.000 0.000 2.979) 2.979 4.926 ( 0.000 0.000 -2.777) 2.777 4.926 ( 0.000 0.000 -2.777) 2.777 5.065 ( 0.000 0.000 -1.209) 1.209 5.065 ( 0.000 0.000 -1.209) 1.209 5.232 ( 0.000 0.000 -4.132) 4.132 5.232 ( 0.000 0.000 -4.132) 4.132 5.276 ( 0.000 -0.000 1.951) 1.951 5.276 ( 0.000 0.000 1.951) 1.951 5.387 ( 0.000 -0.000 -1.203) 1.203 5.387 ( 0.000 0.000 -1.203) 1.203 5.513 ( 0.000 0.000 -1.470) 1.470 5.513 ( 0.000 0.000 -1.470) 1.470 5.567 ( -0.000 -0.000 1.618) 1.618 5.567 ( 0.000 0.000 1.618) 1.618 5.919 ( 0.000 0.000 2.533) 2.533 5.919 ( 0.000 0.000 2.533) 2.533 5.970 ( 0.000 0.000 2.567) 2.567 5.970 ( 0.000 0.000 2.567) 2.567 6.497 ( 0.000 0.000 0.249) 0.249 6.497 ( 0.000 0.000 0.249) 0.249 6.553 ( 0.000 0.000 -0.981) 0.981 6.553 ( 0.000 0.000 -0.981) 0.981 =================== 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 3/13440 10.0 92.953 84.136 94.743 0.000 0.000 -0.000 3/13440 20.0 14.503 13.922 14.715 0.000 0.000 -0.000 3/13440 30.0 6.013 5.802 6.213 0.000 0.000 -0.000 3/13440 40.0 3.573 3.450 3.751 0.000 0.000 -0.000 3/13440 50.0 2.520 2.435 2.687 0.000 0.000 -0.000 3/13440 60.0 1.952 1.888 2.111 0.000 0.000 -0.000 3/13440 70.0 1.599 1.548 1.752 0.000 0.000 -0.000 3/13440 80.0 1.359 1.317 1.505 0.000 0.000 -0.000 3/13440 90.0 1.185 1.149 1.323 0.000 0.000 -0.000 3/13440 100.0 1.052 1.021 1.183 0.000 0.000 -0.000 3/13440 110.0 0.947 0.919 1.071 0.000 0.000 -0.000 3/13440 120.0 0.861 0.837 0.980 0.000 0.000 -0.000 3/13440 130.0 0.791 0.768 0.903 0.000 0.000 -0.000 3/13440 140.0 0.731 0.711 0.838 0.000 0.000 -0.000 3/13440 150.0 0.680 0.661 0.781 0.000 0.000 -0.000 3/13440 160.0 0.635 0.618 0.732 0.000 0.000 -0.000 3/13440 170.0 0.597 0.581 0.689 0.000 0.000 -0.000 3/13440 180.0 0.562 0.548 0.651 0.000 0.000 -0.000 3/13440 190.0 0.532 0.518 0.616 0.000 0.000 -0.000 3/13440 200.0 0.505 0.492 0.586 0.000 0.000 -0.000 3/13440 210.0 0.480 0.468 0.558 0.000 0.000 -0.000 3/13440 220.0 0.458 0.446 0.532 0.000 0.000 -0.000 3/13440 230.0 0.438 0.426 0.509 0.000 0.000 -0.000 3/13440 240.0 0.419 0.408 0.488 0.000 0.000 -0.000 3/13440 250.0 0.402 0.392 0.469 0.000 0.000 -0.000 3/13440 260.0 0.386 0.377 0.451 0.000 0.000 -0.000 3/13440 270.0 0.372 0.362 0.434 0.000 0.000 -0.000 3/13440 280.0 0.358 0.349 0.418 0.000 0.000 -0.000 3/13440 290.0 0.346 0.337 0.404 0.000 0.000 -0.000 3/13440 300.0 0.334 0.326 0.391 0.000 0.000 -0.000 3/13440 310.0 0.323 0.315 0.378 0.000 0.000 -0.000 3/13440 320.0 0.313 0.305 0.366 0.000 0.000 -0.000 3/13440 330.0 0.304 0.296 0.355 0.000 0.000 -0.000 3/13440 340.0 0.295 0.287 0.345 0.000 0.000 -0.000 3/13440 350.0 0.286 0.279 0.335 0.000 0.000 -0.000 3/13440 360.0 0.278 0.271 0.326 0.000 0.000 -0.000 3/13440 370.0 0.271 0.264 0.317 0.000 0.000 -0.000 3/13440 380.0 0.263 0.257 0.309 0.000 0.000 -0.000 3/13440 390.0 0.257 0.250 0.301 0.000 0.000 -0.000 3/13440 400.0 0.250 0.244 0.293 0.000 0.000 -0.000 3/13440 410.0 0.244 0.238 0.286 0.000 0.000 -0.000 3/13440 420.0 0.238 0.232 0.279 0.000 0.000 -0.000 3/13440 430.0 0.233 0.227 0.273 0.000 0.000 -0.000 3/13440 440.0 0.227 0.222 0.267 0.000 0.000 -0.000 3/13440 450.0 0.222 0.217 0.261 0.000 0.000 -0.000 3/13440 460.0 0.217 0.212 0.255 0.000 0.000 -0.000 3/13440 470.0 0.213 0.207 0.250 0.000 0.000 -0.000 3/13440 480.0 0.208 0.203 0.244 0.000 0.000 -0.000 3/13440 490.0 0.204 0.199 0.239 0.000 0.000 -0.000 3/13440 500.0 0.200 0.195 0.235 0.000 0.000 -0.000 3/13440 510.0 0.196 0.191 0.230 0.000 0.000 -0.000 3/13440 520.0 0.192 0.187 0.226 0.000 0.000 -0.000 3/13440 530.0 0.189 0.184 0.221 0.000 0.000 -0.000 3/13440 540.0 0.185 0.181 0.217 0.000 0.000 -0.000 3/13440 550.0 0.182 0.177 0.213 0.000 0.000 -0.000 3/13440 560.0 0.178 0.174 0.210 0.000 0.000 -0.000 3/13440 570.0 0.175 0.171 0.206 0.000 0.000 -0.000 3/13440 580.0 0.172 0.168 0.202 0.000 0.000 -0.000 3/13440 590.0 0.169 0.165 0.199 0.000 0.000 -0.000 3/13440 600.0 0.167 0.162 0.196 0.000 0.000 -0.000 3/13440 610.0 0.164 0.160 0.192 0.000 0.000 -0.000 3/13440 620.0 0.161 0.157 0.189 0.000 0.000 -0.000 3/13440 630.0 0.159 0.155 0.186 0.000 0.000 -0.000 3/13440 640.0 0.156 0.152 0.183 0.000 0.000 -0.000 3/13440 650.0 0.154 0.150 0.181 0.000 0.000 -0.000 3/13440 660.0 0.151 0.148 0.178 0.000 0.000 -0.000 3/13440 670.0 0.149 0.145 0.175 0.000 0.000 -0.000 3/13440 680.0 0.147 0.143 0.173 0.000 0.000 -0.000 3/13440 690.0 0.145 0.141 0.170 0.000 0.000 -0.000 3/13440 700.0 0.143 0.139 0.168 0.000 0.000 -0.000 3/13440 710.0 0.141 0.137 0.165 0.000 0.000 -0.000 3/13440 720.0 0.139 0.135 0.163 0.000 0.000 -0.000 3/13440 730.0 0.137 0.133 0.161 0.000 0.000 -0.000 3/13440 740.0 0.135 0.132 0.159 0.000 0.000 -0.000 3/13440 750.0 0.133 0.130 0.157 0.000 0.000 -0.000 3/13440 760.0 0.131 0.128 0.154 0.000 0.000 -0.000 3/13440 770.0 0.130 0.127 0.152 0.000 0.000 -0.000 3/13440 780.0 0.128 0.125 0.151 0.000 0.000 -0.000 3/13440 790.0 0.126 0.123 0.149 0.000 0.000 -0.000 3/13440 800.0 0.125 0.122 0.147 0.000 0.000 -0.000 3/13440 810.0 0.123 0.120 0.145 0.000 0.000 -0.000 3/13440 820.0 0.122 0.119 0.143 0.000 0.000 -0.000 3/13440 830.0 0.120 0.117 0.141 0.000 0.000 -0.000 3/13440 840.0 0.119 0.116 0.140 0.000 0.000 -0.000 3/13440 850.0 0.117 0.115 0.138 0.000 0.000 -0.000 3/13440 860.0 0.116 0.113 0.137 0.000 0.000 -0.000 3/13440 870.0 0.115 0.112 0.135 0.000 0.000 -0.000 3/13440 880.0 0.113 0.111 0.133 0.000 0.000 -0.000 3/13440 890.0 0.112 0.109 0.132 0.000 0.000 -0.000 3/13440 900.0 0.111 0.108 0.130 0.000 0.000 -0.000 3/13440 910.0 0.110 0.107 0.129 0.000 0.000 -0.000 3/13440 920.0 0.109 0.106 0.128 0.000 0.000 -0.000 3/13440 930.0 0.107 0.105 0.126 0.000 0.000 -0.000 3/13440 940.0 0.106 0.104 0.125 0.000 0.000 -0.000 3/13440 950.0 0.105 0.103 0.124 0.000 0.000 -0.000 3/13440 960.0 0.104 0.101 0.122 0.000 0.000 -0.000 3/13440 970.0 0.103 0.100 0.121 0.000 0.000 -0.000 3/13440 980.0 0.102 0.099 0.120 0.000 0.000 -0.000 3/13440 990.0 0.101 0.098 0.119 0.000 0.000 -0.000 3/13440 1000.0 0.100 0.097 0.117 0.000 0.000 -0.000 3/13440 Thermal conductivity related properties were written into "kappa-m445.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:16:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|