----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:45:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.533961440000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.533961440000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.533961440000001 Atomic positions (fractional): *1 Si 0.06310199660153 0.42633063913922 0.31765737874055 28.085 2 Si 0.06310199660153 0.57366936086078 0.68234262125945 28.085 3 Si 0.42633063913922 0.31765737874055 0.06310199660153 28.085 4 Si 0.57366936086078 0.31765737874055 0.93689800339847 28.085 5 Si 0.31765737874055 0.06310199660153 0.42633063913922 28.085 6 Si 0.68234262125945 0.93689800339847 0.42633063913922 28.085 7 Si 0.43689800339847 0.18234262125945 0.92633063913922 28.085 8 Si 0.43689800339847 0.81765737874055 0.07366936086078 28.085 9 Si 0.56310199660153 0.18234262125945 0.07366936086078 28.085 10 Si 0.81765737874055 0.07366936086078 0.43689800339847 28.085 11 Si 0.07366936086078 0.56310199660153 0.18234262125945 28.085 12 Si 0.07366936086078 0.43689800339847 0.81765737874055 28.085 13 Si 0.18234262125945 0.92633063913922 0.43689800339847 28.085 14 Si 0.92633063913922 0.43689800339847 0.18234262125945 28.085 15 Si 0.18234262125945 0.07366936086078 0.56310199660153 28.085 *16 Si 0.56827806690951 0.56827806690951 0.56827806690951 28.085 17 Si 0.92633063913922 0.56310199660153 0.81765737874055 28.085 18 Si 0.68234262125945 0.06310199660153 0.57366936086078 28.085 19 Si 0.31765737874055 0.93689800339847 0.57366936086078 28.085 20 Si 0.42633063913922 0.68234262125945 0.93689800339847 28.085 21 Si 0.57366936086078 0.68234262125945 0.06310199660153 28.085 22 Si 0.93689800339847 0.57366936086078 0.31765737874055 28.085 23 Si 0.93689800339847 0.42633063913922 0.68234262125945 28.085 24 Si 0.56310199660153 0.81765737874055 0.92633063913922 28.085 25 Si 0.06827806690951 0.06827806690951 0.06827806690951 28.085 26 Si 0.43172193309049 0.56827806690951 0.43172193309049 28.085 27 Si 0.56827806690951 0.43172193309049 0.43172193309049 28.085 28 Si 0.43172193309049 0.43172193309049 0.56827806690951 28.085 29 Si 0.06827806690951 0.93172193309049 0.93172193309049 28.085 30 Si 0.93172193309049 0.93172193309049 0.06827806690951 28.085 31 Si 0.93172193309049 0.06827806690951 0.93172193309049 28.085 32 Si 0.81765737874055 0.92633063913922 0.56310199660153 28.085 *33 K 0.56598551643866 0.83639897188143 0.64135090601537 39.098 34 K 0.33639897188143 0.93401448356134 0.85864909398463 39.098 35 K 0.06598551643866 0.14135090601537 0.33639897188143 39.098 36 K 0.93401448356134 0.14135090601537 0.66360102811857 39.098 37 K 0.14135090601537 0.33639897188143 0.06598551643866 39.098 38 K 0.85864909398463 0.66360102811857 0.06598551643866 39.098 39 K 0.16360102811857 0.35864909398463 0.56598551643866 39.098 40 K 0.16360102811857 0.64135090601537 0.43401448356134 39.098 41 K 0.83639897188143 0.35864909398463 0.43401448356134 39.098 42 K 0.64135090601537 0.43401448356134 0.16360102811857 39.098 43 K 0.43401448356134 0.83639897188143 0.35864909398463 39.098 44 K 0.43401448356134 0.16360102811857 0.64135090601537 39.098 45 K 0.35864909398463 0.56598551643866 0.16360102811857 39.098 46 K 0.56598551643866 0.16360102811857 0.35864909398463 39.098 47 K 0.35864909398463 0.43401448356134 0.83639897188143 39.098 48 K 0.64135090601537 0.56598551643866 0.83639897188143 39.098 49 K 0.33639897188143 0.06598551643866 0.14135090601537 39.098 50 K 0.85864909398463 0.33639897188143 0.93401448356134 39.098 51 K 0.14135090601537 0.66360102811857 0.93401448356134 39.098 52 K 0.06598551643866 0.85864909398463 0.66360102811857 39.098 53 K 0.93401448356134 0.85864909398463 0.33639897188143 39.098 54 K 0.66360102811857 0.93401448356134 0.14135090601537 39.098 55 K 0.66360102811857 0.06598551643866 0.85864909398463 39.098 56 K 0.83639897188143 0.64135090601537 0.56598551643866 39.098 *57 K 0.33335203613567 0.33335203613567 0.33335203613567 39.098 58 K 0.16664796386433 0.83335203613567 0.16664796386433 39.098 59 K 0.83335203613567 0.16664796386433 0.16664796386433 39.098 60 K 0.16664796386433 0.16664796386433 0.83335203613567 39.098 61 K 0.33335203613567 0.66664796386433 0.66664796386433 39.098 62 K 0.66664796386433 0.66664796386433 0.33335203613567 39.098 63 K 0.66664796386433 0.33335203613567 0.66664796386433 39.098 64 K 0.83335203613567 0.83335203613567 0.83335203613567 39.098 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.533961440000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.533961440000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.533961440000001 Atomic positions (fractional): *1 Si 0.06310199660153 0.42633063913922 0.31765737874055 28.085 > 1 2 Si 0.06310199660153 0.57366936086078 0.68234262125945 28.085 > 2 3 Si 0.42633063913922 0.31765737874055 0.06310199660153 28.085 > 3 4 Si 0.57366936086078 0.31765737874055 0.93689800339847 28.085 > 4 5 Si 0.31765737874055 0.06310199660153 0.42633063913922 28.085 > 5 6 Si 0.68234262125945 0.93689800339847 0.42633063913922 28.085 > 6 7 Si 0.43689800339847 0.18234262125945 0.92633063913922 28.085 > 7 8 Si 0.43689800339847 0.81765737874055 0.07366936086078 28.085 > 8 9 Si 0.56310199660153 0.18234262125945 0.07366936086078 28.085 > 9 10 Si 0.81765737874055 0.07366936086078 0.43689800339847 28.085 > 10 11 Si 0.07366936086078 0.56310199660153 0.18234262125945 28.085 > 11 12 Si 0.07366936086078 0.43689800339847 0.81765737874055 28.085 > 12 13 Si 0.18234262125945 0.92633063913922 0.43689800339847 28.085 > 13 14 Si 0.92633063913922 0.43689800339847 0.18234262125945 28.085 > 14 15 Si 0.18234262125945 0.07366936086078 0.56310199660153 28.085 > 15 *16 Si 0.56827806690951 0.56827806690951 0.56827806690951 28.085 > 16 17 Si 0.92633063913922 0.56310199660153 0.81765737874055 28.085 > 17 18 Si 0.68234262125945 0.06310199660153 0.57366936086078 28.085 > 18 19 Si 0.31765737874055 0.93689800339847 0.57366936086078 28.085 > 19 20 Si 0.42633063913922 0.68234262125945 0.93689800339847 28.085 > 20 21 Si 0.57366936086078 0.68234262125945 0.06310199660153 28.085 > 21 22 Si 0.93689800339847 0.57366936086078 0.31765737874055 28.085 > 22 23 Si 0.93689800339847 0.42633063913922 0.68234262125945 28.085 > 23 24 Si 0.56310199660153 0.81765737874055 0.92633063913922 28.085 > 24 25 Si 0.06827806690951 0.06827806690951 0.06827806690951 28.085 > 25 26 Si 0.43172193309049 0.56827806690951 0.43172193309049 28.085 > 26 27 Si 0.56827806690951 0.43172193309049 0.43172193309049 28.085 > 27 28 Si 0.43172193309049 0.43172193309049 0.56827806690951 28.085 > 28 29 Si 0.06827806690951 0.93172193309049 0.93172193309049 28.085 > 29 30 Si 0.93172193309049 0.93172193309049 0.06827806690951 28.085 > 30 31 Si 0.93172193309049 0.06827806690951 0.93172193309049 28.085 > 31 32 Si 0.81765737874055 0.92633063913922 0.56310199660153 28.085 > 32 *33 K 0.56598551643866 0.83639897188143 0.64135090601537 39.098 > 33 34 K 0.33639897188143 0.93401448356134 0.85864909398463 39.098 > 34 35 K 0.06598551643866 0.14135090601537 0.33639897188143 39.098 > 35 36 K 0.93401448356134 0.14135090601537 0.66360102811857 39.098 > 36 37 K 0.14135090601537 0.33639897188143 0.06598551643866 39.098 > 37 38 K 0.85864909398463 0.66360102811857 0.06598551643866 39.098 > 38 39 K 0.16360102811857 0.35864909398463 0.56598551643866 39.098 > 39 40 K 0.16360102811857 0.64135090601537 0.43401448356134 39.098 > 40 41 K 0.83639897188143 0.35864909398463 0.43401448356134 39.098 > 41 42 K 0.64135090601537 0.43401448356134 0.16360102811857 39.098 > 42 43 K 0.43401448356134 0.83639897188143 0.35864909398463 39.098 > 43 44 K 0.43401448356134 0.16360102811857 0.64135090601537 39.098 > 44 45 K 0.35864909398463 0.56598551643866 0.16360102811857 39.098 > 45 46 K 0.56598551643866 0.16360102811857 0.35864909398463 39.098 > 46 47 K 0.35864909398463 0.43401448356134 0.83639897188143 39.098 > 47 48 K 0.64135090601537 0.56598551643866 0.83639897188143 39.098 > 48 49 K 0.33639897188143 0.06598551643866 0.14135090601537 39.098 > 49 50 K 0.85864909398463 0.33639897188143 0.93401448356134 39.098 > 50 51 K 0.14135090601537 0.66360102811857 0.93401448356134 39.098 > 51 52 K 0.06598551643866 0.85864909398463 0.66360102811857 39.098 > 52 53 K 0.93401448356134 0.85864909398463 0.33639897188143 39.098 > 53 54 K 0.66360102811857 0.93401448356134 0.14135090601537 39.098 > 54 55 K 0.66360102811857 0.06598551643866 0.85864909398463 39.098 > 55 56 K 0.83639897188143 0.64135090601537 0.56598551643866 39.098 > 56 *57 K 0.33335203613567 0.33335203613567 0.33335203613567 39.098 > 57 58 K 0.16664796386433 0.83335203613567 0.16664796386433 39.098 > 58 59 K 0.83335203613567 0.16664796386433 0.16664796386433 39.098 > 59 60 K 0.16664796386433 0.16664796386433 0.83335203613567 39.098 > 60 61 K 0.33335203613567 0.66664796386433 0.66664796386433 39.098 > 61 62 K 0.66664796386433 0.66664796386433 0.33335203613567 39.098 > 62 63 K 0.66664796386433 0.33335203613567 0.66664796386433 39.098 > 63 64 K 0.83335203613567 0.83335203613567 0.83335203613567 39.098 > 64 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.533961440000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.533961440000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.533961440000001 Atomic positions (fractional): *1 Si 0.06310199660153 0.42633063913922 0.31765737874055 28.085 > 1 2 Si 0.06310199660153 0.57366936086078 0.68234262125945 28.085 > 2 3 Si 0.42633063913922 0.31765737874055 0.06310199660153 28.085 > 3 4 Si 0.57366936086078 0.31765737874055 0.93689800339847 28.085 > 4 5 Si 0.31765737874055 0.06310199660153 0.42633063913922 28.085 > 5 6 Si 0.68234262125945 0.93689800339847 0.42633063913922 28.085 > 6 7 Si 0.43689800339847 0.18234262125945 0.92633063913922 28.085 > 7 8 Si 0.43689800339847 0.81765737874055 0.07366936086078 28.085 > 8 9 Si 0.56310199660153 0.18234262125945 0.07366936086078 28.085 > 9 10 Si 0.81765737874055 0.07366936086078 0.43689800339847 28.085 > 10 11 Si 0.07366936086078 0.56310199660153 0.18234262125945 28.085 > 11 12 Si 0.07366936086078 0.43689800339847 0.81765737874055 28.085 > 12 13 Si 0.18234262125945 0.92633063913922 0.43689800339847 28.085 > 13 14 Si 0.92633063913922 0.43689800339847 0.18234262125945 28.085 > 14 15 Si 0.18234262125945 0.07366936086078 0.56310199660153 28.085 > 15 *16 Si 0.56827806690951 0.56827806690951 0.56827806690951 28.085 > 16 17 Si 0.92633063913922 0.56310199660153 0.81765737874055 28.085 > 17 18 Si 0.68234262125945 0.06310199660153 0.57366936086078 28.085 > 18 19 Si 0.31765737874055 0.93689800339847 0.57366936086078 28.085 > 19 20 Si 0.42633063913922 0.68234262125945 0.93689800339847 28.085 > 20 21 Si 0.57366936086078 0.68234262125945 0.06310199660153 28.085 > 21 22 Si 0.93689800339847 0.57366936086078 0.31765737874055 28.085 > 22 23 Si 0.93689800339847 0.42633063913922 0.68234262125945 28.085 > 23 24 Si 0.56310199660153 0.81765737874055 0.92633063913922 28.085 > 24 25 Si 0.06827806690951 0.06827806690951 0.06827806690951 28.085 > 25 26 Si 0.43172193309049 0.56827806690951 0.43172193309049 28.085 > 26 27 Si 0.56827806690951 0.43172193309049 0.43172193309049 28.085 > 27 28 Si 0.43172193309049 0.43172193309049 0.56827806690951 28.085 > 28 29 Si 0.06827806690951 0.93172193309049 0.93172193309049 28.085 > 29 30 Si 0.93172193309049 0.93172193309049 0.06827806690951 28.085 > 30 31 Si 0.93172193309049 0.06827806690951 0.93172193309049 28.085 > 31 32 Si 0.81765737874055 0.92633063913922 0.56310199660153 28.085 > 32 *33 K 0.56598551643866 0.83639897188143 0.64135090601537 39.098 > 33 34 K 0.33639897188143 0.93401448356134 0.85864909398463 39.098 > 34 35 K 0.06598551643866 0.14135090601537 0.33639897188143 39.098 > 35 36 K 0.93401448356134 0.14135090601537 0.66360102811857 39.098 > 36 37 K 0.14135090601537 0.33639897188143 0.06598551643866 39.098 > 37 38 K 0.85864909398463 0.66360102811857 0.06598551643866 39.098 > 38 39 K 0.16360102811857 0.35864909398463 0.56598551643866 39.098 > 39 40 K 0.16360102811857 0.64135090601537 0.43401448356134 39.098 > 40 41 K 0.83639897188143 0.35864909398463 0.43401448356134 39.098 > 41 42 K 0.64135090601537 0.43401448356134 0.16360102811857 39.098 > 42 43 K 0.43401448356134 0.83639897188143 0.35864909398463 39.098 > 43 44 K 0.43401448356134 0.16360102811857 0.64135090601537 39.098 > 44 45 K 0.35864909398463 0.56598551643866 0.16360102811857 39.098 > 45 46 K 0.56598551643866 0.16360102811857 0.35864909398463 39.098 > 46 47 K 0.35864909398463 0.43401448356134 0.83639897188143 39.098 > 47 48 K 0.64135090601537 0.56598551643866 0.83639897188143 39.098 > 48 49 K 0.33639897188143 0.06598551643866 0.14135090601537 39.098 > 49 50 K 0.85864909398463 0.33639897188143 0.93401448356134 39.098 > 50 51 K 0.14135090601537 0.66360102811857 0.93401448356134 39.098 > 51 52 K 0.06598551643866 0.85864909398463 0.66360102811857 39.098 > 52 53 K 0.93401448356134 0.85864909398463 0.33639897188143 39.098 > 53 54 K 0.66360102811857 0.93401448356134 0.14135090601537 39.098 > 54 55 K 0.66360102811857 0.06598551643866 0.85864909398463 39.098 > 55 56 K 0.83639897188143 0.64135090601537 0.56598551643866 39.098 > 56 *57 K 0.33335203613567 0.33335203613567 0.33335203613567 39.098 > 57 58 K 0.16664796386433 0.83335203613567 0.16664796386433 39.098 > 58 59 K 0.83335203613567 0.16664796386433 0.16664796386433 39.098 > 59 60 K 0.16664796386433 0.16664796386433 0.83335203613567 39.098 > 60 61 K 0.33335203613567 0.66664796386433 0.66664796386433 39.098 > 61 62 K 0.66664796386433 0.66664796386433 0.33335203613567 39.098 > 62 63 K 0.66664796386433 0.33335203613567 0.66664796386433 39.098 > 63 64 K 0.83335203613567 0.83335203613567 0.83335203613567 39.098 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.3544352 0.0000000 0.0000000 0.0000000 6.3544352 0.0000000 0.0000000 0.0000000 6.3544352 -------------------------- Born effective charges -------------------------- 1 Si -1.0282655 0.3128001 -0.2656705 0.4577504 -1.2590727 0.3209887 -0.3431293 0.5116751 -1.0918552 2 Si -1.0282655 -0.3128001 0.2656705 -0.4577504 -1.2590727 0.3209887 0.3431293 0.5116751 -1.0918552 3 Si -1.2590727 0.3209887 0.4577504 0.5116751 -1.0918552 -0.3431293 0.3128001 -0.2656705 -1.0282655 4 Si -1.2590727 -0.3209887 0.4577504 -0.5116751 -1.0918552 0.3431293 0.3128001 0.2656705 -1.0282655 5 Si -1.0918552 -0.3431293 0.5116751 -0.2656705 -1.0282655 0.3128001 0.3209887 0.4577504 -1.2590727 6 Si -1.0918552 -0.3431293 -0.5116751 -0.2656705 -1.0282655 -0.3128001 -0.3209887 -0.4577504 -1.2590727 7 Si -1.0282655 -0.2656705 -0.3128001 -0.3431293 -1.0918552 -0.5116751 -0.4577504 -0.3209887 -1.2590727 8 Si -1.0282655 0.2656705 0.3128001 0.3431293 -1.0918552 -0.5116751 0.4577504 -0.3209887 -1.2590727 9 Si -1.0282655 0.2656705 -0.3128001 0.3431293 -1.0918552 0.5116751 -0.4577504 0.3209887 -1.2590727 10 Si -1.0918552 -0.5116751 0.3431293 -0.3209887 -1.2590727 0.4577504 0.2656705 0.3128001 -1.0282655 11 Si -1.2590727 -0.4577504 0.3209887 -0.3128001 -1.0282655 0.2656705 0.5116751 0.3431293 -1.0918552 12 Si -1.2590727 0.4577504 -0.3209887 0.3128001 -1.0282655 0.2656705 -0.5116751 0.3431293 -1.0918552 13 Si -1.0918552 -0.5116751 -0.3431293 -0.3209887 -1.2590727 -0.4577504 -0.2656705 -0.3128001 -1.0282655 14 Si -1.2590727 -0.4577504 -0.3209887 -0.3128001 -1.0282655 -0.2656705 -0.5116751 -0.3431293 -1.0918552 15 Si -1.0918552 0.5116751 0.3431293 0.3209887 -1.2590727 -0.4577504 0.2656705 -0.3128001 -1.0282655 16 Si -1.0706151 -0.2921796 -0.3256380 -0.3256380 -1.0706151 -0.2921796 -0.2921796 -0.3256380 -1.0706151 17 Si -1.2590727 0.4577504 0.3209887 0.3128001 -1.0282655 -0.2656705 0.5116751 -0.3431293 -1.0918552 18 Si -1.0918552 0.3431293 0.5116751 0.2656705 -1.0282655 -0.3128001 0.3209887 -0.4577504 -1.2590727 19 Si -1.0918552 0.3431293 -0.5116751 0.2656705 -1.0282655 0.3128001 -0.3209887 0.4577504 -1.2590727 20 Si -1.2590727 -0.3209887 -0.4577504 -0.5116751 -1.0918552 -0.3431293 -0.3128001 -0.2656705 -1.0282655 21 Si -1.2590727 0.3209887 -0.4577504 0.5116751 -1.0918552 0.3431293 -0.3128001 0.2656705 -1.0282655 22 Si -1.0282655 0.3128001 0.2656705 0.4577504 -1.2590727 -0.3209887 0.3431293 -0.5116751 -1.0918552 23 Si -1.0282655 -0.3128001 -0.2656705 -0.4577504 -1.2590727 -0.3209887 -0.3431293 -0.5116751 -1.0918552 24 Si -1.0282655 -0.2656705 0.3128001 -0.3431293 -1.0918552 0.5116751 0.4577504 0.3209887 -1.2590727 25 Si -1.0706151 -0.3256380 -0.2921796 -0.2921796 -1.0706151 -0.3256380 -0.3256380 -0.2921796 -1.0706151 26 Si -1.0706151 0.2921796 -0.3256380 0.3256380 -1.0706151 0.2921796 -0.2921796 0.3256380 -1.0706151 27 Si -1.0706151 0.2921796 0.3256380 0.3256380 -1.0706151 -0.2921796 0.2921796 -0.3256380 -1.0706151 28 Si -1.0706151 -0.2921796 0.3256380 -0.3256380 -1.0706151 0.2921796 0.2921796 0.3256380 -1.0706151 29 Si -1.0706151 0.3256380 0.2921796 0.2921796 -1.0706151 -0.3256380 0.3256380 -0.2921796 -1.0706151 30 Si -1.0706151 -0.3256380 0.2921796 -0.2921796 -1.0706151 0.3256380 0.3256380 0.2921796 -1.0706151 31 Si -1.0706151 0.3256380 -0.2921796 0.2921796 -1.0706151 0.3256380 -0.3256380 0.2921796 -1.0706151 32 Si -1.0918552 0.5116751 -0.3431293 0.3209887 -1.2590727 0.4577504 -0.2656705 0.3128001 -1.0282655 33 K 1.0171342 0.1801618 -0.1692689 0.0672724 1.1623378 -0.2272544 -0.0810562 -0.1431809 1.1183464 34 K 1.1623378 -0.0672724 0.2272544 -0.1801618 1.0171342 -0.1692689 0.1431809 -0.0810562 1.1183464 35 K 1.0171342 -0.1692689 0.1801618 -0.0810562 1.1183464 -0.1431809 0.0672724 -0.2272544 1.1623378 36 K 1.0171342 0.1692689 0.1801618 0.0810562 1.1183464 0.1431809 0.0672724 0.2272544 1.1623378 37 K 1.1183464 -0.1431809 -0.0810562 -0.2272544 1.1623378 0.0672724 -0.1692689 0.1801618 1.0171342 38 K 1.1183464 -0.1431809 0.0810562 -0.2272544 1.1623378 -0.0672724 0.1692689 -0.1801618 1.0171342 39 K 1.1623378 -0.2272544 -0.0672724 -0.1431809 1.1183464 0.0810562 -0.1801618 0.1692689 1.0171342 40 K 1.1623378 0.2272544 0.0672724 0.1431809 1.1183464 0.0810562 0.1801618 0.1692689 1.0171342 41 K 1.1623378 0.2272544 -0.0672724 0.1431809 1.1183464 -0.0810562 -0.1801618 -0.1692689 1.0171342 42 K 1.1183464 0.0810562 0.1431809 0.1692689 1.0171342 0.1801618 0.2272544 0.0672724 1.1623378 43 K 1.0171342 -0.1801618 -0.1692689 -0.0672724 1.1623378 0.2272544 -0.0810562 0.1431809 1.1183464 44 K 1.0171342 0.1801618 0.1692689 0.0672724 1.1623378 0.2272544 0.0810562 0.1431809 1.1183464 45 K 1.1183464 0.0810562 -0.1431809 0.1692689 1.0171342 -0.1801618 -0.2272544 -0.0672724 1.1623378 46 K 1.0171342 -0.1801618 0.1692689 -0.0672724 1.1623378 -0.2272544 0.0810562 -0.1431809 1.1183464 47 K 1.1183464 -0.0810562 0.1431809 -0.1692689 1.0171342 -0.1801618 0.2272544 -0.0672724 1.1623378 48 K 1.1183464 -0.0810562 -0.1431809 -0.1692689 1.0171342 0.1801618 -0.2272544 0.0672724 1.1623378 49 K 1.1623378 0.0672724 -0.2272544 0.1801618 1.0171342 -0.1692689 -0.1431809 -0.0810562 1.1183464 50 K 1.1183464 0.1431809 -0.0810562 0.2272544 1.1623378 -0.0672724 -0.1692689 -0.1801618 1.0171342 51 K 1.1183464 0.1431809 0.0810562 0.2272544 1.1623378 0.0672724 0.1692689 0.1801618 1.0171342 52 K 1.0171342 0.1692689 -0.1801618 0.0810562 1.1183464 -0.1431809 -0.0672724 -0.2272544 1.1623378 53 K 1.0171342 -0.1692689 -0.1801618 -0.0810562 1.1183464 0.1431809 -0.0672724 0.2272544 1.1623378 54 K 1.1623378 0.0672724 0.2272544 0.1801618 1.0171342 0.1692689 0.1431809 0.0810562 1.1183464 55 K 1.1623378 -0.0672724 -0.2272544 -0.1801618 1.0171342 0.1692689 -0.1431809 0.0810562 1.1183464 56 K 1.1623378 -0.2272544 0.0672724 -0.1431809 1.1183464 -0.0810562 0.1801618 -0.1692689 1.0171342 57 K 1.1519901 0.1819338 0.0469379 0.0469379 1.1519901 0.1819338 0.1819338 0.0469379 1.1519901 58 K 1.1519901 -0.0469379 0.1819338 -0.1819338 1.1519901 -0.0469379 0.0469379 -0.1819338 1.1519901 59 K 1.1519901 -0.0469379 -0.1819338 -0.1819338 1.1519901 0.0469379 -0.0469379 0.1819338 1.1519901 60 K 1.1519901 0.0469379 -0.1819338 0.1819338 1.1519901 -0.0469379 -0.0469379 -0.1819338 1.1519901 61 K 1.1519901 -0.1819338 -0.0469379 -0.0469379 1.1519901 0.1819338 -0.1819338 0.0469379 1.1519901 62 K 1.1519901 0.1819338 -0.0469379 0.0469379 1.1519901 -0.1819338 -0.1819338 -0.0469379 1.1519901 63 K 1.1519901 -0.1819338 0.0469379 -0.0469379 1.1519901 -0.1819338 0.1819338 -0.0469379 1.1519901 64 K 1.1519901 0.0469379 0.1819338 0.1819338 1.1519901 0.0469379 0.0469379 0.1819338 1.1519901 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 192/192 Permutation basis: 18336/18336 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 808 Number of blocks in projector: 808 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 528 Use submatrix version of eigh solver. (1) Block: 528 / 528 (2) Block: 250 / 528 (2) 234 eigenvectors found. (2) Block: 528 / 528 (2) 262 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 512 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (808, 784), data: False |-- (280, 272), data: True |-- (528, 512), data: False |-- (528, 512), data: False |-- (528, 16), data: (528, 32) @ (32, 16) |-- (278, 262), data: True |-- (250, 234), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 320 - Time: 0.478 Solver_block: 200 / 320 - Time: 0.467 Solver_block: 300 / 320 - Time: 0.466 Solver_block: 320 / 320 - Time: 0.139 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.650 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zx) -0.00000000 (xz) Permutation basis: 192/192 Permutation basis: 18336/18336 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 808 Number of blocks in projector: 808 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 528 Use submatrix version of eigh solver. (1) Block: 528 / 528 (2) Block: 250 / 528 (2) 234 eigenvectors found. (2) Block: 528 / 528 (2) 262 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 512 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 2 --- Block_size: 280 Use standard eigh solver. Tree of FC basis block matrices: - (808, 784), data: False |-- (280, 272), data: True |-- (528, 512), data: False |-- (528, 512), data: False |-- (528, 16), data: (528, 32) @ (32, 16) |-- (278, 262), data: True |-- (250, 234), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zx) -0.00000000 (xz) 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 2026-01-07 18:45:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:45:16]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.533961440000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.533961440000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.533961440000001 Atomic positions (fractional): 1 Si 0.06310199660153 0.42633063913922 0.31765737874055 28.085 2 Si 0.06310199660153 0.57366936086078 0.68234262125945 28.085 3 Si 0.42633063913922 0.31765737874055 0.06310199660153 28.085 4 Si 0.57366936086078 0.31765737874055 0.93689800339847 28.085 5 Si 0.31765737874055 0.06310199660153 0.42633063913922 28.085 6 Si 0.68234262125945 0.93689800339847 0.42633063913922 28.085 7 Si 0.43689800339847 0.18234262125945 0.92633063913922 28.085 8 Si 0.43689800339847 0.81765737874055 0.07366936086078 28.085 9 Si 0.56310199660153 0.18234262125945 0.07366936086078 28.085 10 Si 0.81765737874055 0.07366936086078 0.43689800339847 28.085 11 Si 0.07366936086078 0.56310199660153 0.18234262125945 28.085 12 Si 0.07366936086078 0.43689800339847 0.81765737874055 28.085 13 Si 0.18234262125945 0.92633063913922 0.43689800339847 28.085 14 Si 0.92633063913922 0.43689800339847 0.18234262125945 28.085 15 Si 0.18234262125945 0.07366936086078 0.56310199660153 28.085 16 Si 0.56827806690951 0.56827806690951 0.56827806690951 28.085 17 Si 0.92633063913922 0.56310199660153 0.81765737874055 28.085 18 Si 0.68234262125945 0.06310199660153 0.57366936086078 28.085 19 Si 0.31765737874055 0.93689800339847 0.57366936086078 28.085 20 Si 0.42633063913922 0.68234262125945 0.93689800339847 28.085 21 Si 0.57366936086078 0.68234262125945 0.06310199660153 28.085 22 Si 0.93689800339847 0.57366936086078 0.31765737874055 28.085 23 Si 0.93689800339847 0.42633063913922 0.68234262125945 28.085 24 Si 0.56310199660153 0.81765737874055 0.92633063913922 28.085 25 Si 0.06827806690951 0.06827806690951 0.06827806690951 28.085 26 Si 0.43172193309049 0.56827806690951 0.43172193309049 28.085 27 Si 0.56827806690951 0.43172193309049 0.43172193309049 28.085 28 Si 0.43172193309049 0.43172193309049 0.56827806690951 28.085 29 Si 0.06827806690951 0.93172193309049 0.93172193309049 28.085 30 Si 0.93172193309049 0.93172193309049 0.06827806690951 28.085 31 Si 0.93172193309049 0.06827806690951 0.93172193309049 28.085 32 Si 0.81765737874055 0.92633063913922 0.56310199660153 28.085 33 K 0.56598551643866 0.83639897188143 0.64135090601537 39.098 34 K 0.33639897188143 0.93401448356134 0.85864909398463 39.098 35 K 0.06598551643866 0.14135090601537 0.33639897188143 39.098 36 K 0.93401448356134 0.14135090601537 0.66360102811857 39.098 37 K 0.14135090601537 0.33639897188143 0.06598551643866 39.098 38 K 0.85864909398463 0.66360102811857 0.06598551643866 39.098 39 K 0.16360102811857 0.35864909398463 0.56598551643866 39.098 40 K 0.16360102811857 0.64135090601537 0.43401448356134 39.098 41 K 0.83639897188143 0.35864909398463 0.43401448356134 39.098 42 K 0.64135090601537 0.43401448356134 0.16360102811857 39.098 43 K 0.43401448356134 0.83639897188143 0.35864909398463 39.098 44 K 0.43401448356134 0.16360102811857 0.64135090601537 39.098 45 K 0.35864909398463 0.56598551643866 0.16360102811857 39.098 46 K 0.56598551643866 0.16360102811857 0.35864909398463 39.098 47 K 0.35864909398463 0.43401448356134 0.83639897188143 39.098 48 K 0.64135090601537 0.56598551643866 0.83639897188143 39.098 49 K 0.33639897188143 0.06598551643866 0.14135090601537 39.098 50 K 0.85864909398463 0.33639897188143 0.93401448356134 39.098 51 K 0.14135090601537 0.66360102811857 0.93401448356134 39.098 52 K 0.06598551643866 0.85864909398463 0.66360102811857 39.098 53 K 0.93401448356134 0.85864909398463 0.33639897188143 39.098 54 K 0.66360102811857 0.93401448356134 0.14135090601537 39.098 55 K 0.66360102811857 0.06598551643866 0.85864909398463 39.098 56 K 0.83639897188143 0.64135090601537 0.56598551643866 39.098 57 K 0.33335203613567 0.33335203613567 0.33335203613567 39.098 58 K 0.16664796386433 0.83335203613567 0.16664796386433 39.098 59 K 0.83335203613567 0.16664796386433 0.16664796386433 39.098 60 K 0.16664796386433 0.16664796386433 0.83335203613567 39.098 61 K 0.33335203613567 0.66664796386433 0.66664796386433 39.098 62 K 0.66664796386433 0.66664796386433 0.33335203613567 39.098 63 K 0.66664796386433 0.33335203613567 0.66664796386433 39.098 64 K 0.83335203613567 0.83335203613567 0.83335203613567 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.533961440000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.533961440000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.533961440000001 Atomic positions (fractional): 1 Si 0.06310199660153 0.42633063913922 0.31765737874055 28.085 > 1 2 Si 0.06310199660153 0.57366936086078 0.68234262125945 28.085 > 2 3 Si 0.42633063913922 0.31765737874055 0.06310199660153 28.085 > 3 4 Si 0.57366936086078 0.31765737874055 0.93689800339847 28.085 > 4 5 Si 0.31765737874055 0.06310199660153 0.42633063913922 28.085 > 5 6 Si 0.68234262125945 0.93689800339847 0.42633063913922 28.085 > 6 7 Si 0.43689800339847 0.18234262125945 0.92633063913922 28.085 > 7 8 Si 0.43689800339847 0.81765737874055 0.07366936086078 28.085 > 8 9 Si 0.56310199660153 0.18234262125945 0.07366936086078 28.085 > 9 10 Si 0.81765737874055 0.07366936086078 0.43689800339847 28.085 > 10 11 Si 0.07366936086078 0.56310199660153 0.18234262125945 28.085 > 11 12 Si 0.07366936086078 0.43689800339847 0.81765737874055 28.085 > 12 13 Si 0.18234262125945 0.92633063913922 0.43689800339847 28.085 > 13 14 Si 0.92633063913922 0.43689800339847 0.18234262125945 28.085 > 14 15 Si 0.18234262125945 0.07366936086078 0.56310199660153 28.085 > 15 16 Si 0.56827806690951 0.56827806690951 0.56827806690951 28.085 > 16 17 Si 0.92633063913922 0.56310199660153 0.81765737874055 28.085 > 17 18 Si 0.68234262125945 0.06310199660153 0.57366936086078 28.085 > 18 19 Si 0.31765737874055 0.93689800339847 0.57366936086078 28.085 > 19 20 Si 0.42633063913922 0.68234262125945 0.93689800339847 28.085 > 20 21 Si 0.57366936086078 0.68234262125945 0.06310199660153 28.085 > 21 22 Si 0.93689800339847 0.57366936086078 0.31765737874055 28.085 > 22 23 Si 0.93689800339847 0.42633063913922 0.68234262125945 28.085 > 23 24 Si 0.56310199660153 0.81765737874055 0.92633063913922 28.085 > 24 25 Si 0.06827806690951 0.06827806690951 0.06827806690951 28.085 > 25 26 Si 0.43172193309049 0.56827806690951 0.43172193309049 28.085 > 26 27 Si 0.56827806690951 0.43172193309049 0.43172193309049 28.085 > 27 28 Si 0.43172193309049 0.43172193309049 0.56827806690951 28.085 > 28 29 Si 0.06827806690951 0.93172193309049 0.93172193309049 28.085 > 29 30 Si 0.93172193309049 0.93172193309049 0.06827806690951 28.085 > 30 31 Si 0.93172193309049 0.06827806690951 0.93172193309049 28.085 > 31 32 Si 0.81765737874055 0.92633063913922 0.56310199660153 28.085 > 32 33 K 0.56598551643866 0.83639897188143 0.64135090601537 39.098 > 33 34 K 0.33639897188143 0.93401448356134 0.85864909398463 39.098 > 34 35 K 0.06598551643866 0.14135090601537 0.33639897188143 39.098 > 35 36 K 0.93401448356134 0.14135090601537 0.66360102811857 39.098 > 36 37 K 0.14135090601537 0.33639897188143 0.06598551643866 39.098 > 37 38 K 0.85864909398463 0.66360102811857 0.06598551643866 39.098 > 38 39 K 0.16360102811857 0.35864909398463 0.56598551643866 39.098 > 39 40 K 0.16360102811857 0.64135090601537 0.43401448356134 39.098 > 40 41 K 0.83639897188143 0.35864909398463 0.43401448356134 39.098 > 41 42 K 0.64135090601537 0.43401448356134 0.16360102811857 39.098 > 42 43 K 0.43401448356134 0.83639897188143 0.35864909398463 39.098 > 43 44 K 0.43401448356134 0.16360102811857 0.64135090601537 39.098 > 44 45 K 0.35864909398463 0.56598551643866 0.16360102811857 39.098 > 45 46 K 0.56598551643866 0.16360102811857 0.35864909398463 39.098 > 46 47 K 0.35864909398463 0.43401448356134 0.83639897188143 39.098 > 47 48 K 0.64135090601537 0.56598551643866 0.83639897188143 39.098 > 48 49 K 0.33639897188143 0.06598551643866 0.14135090601537 39.098 > 49 50 K 0.85864909398463 0.33639897188143 0.93401448356134 39.098 > 50 51 K 0.14135090601537 0.66360102811857 0.93401448356134 39.098 > 51 52 K 0.06598551643866 0.85864909398463 0.66360102811857 39.098 > 52 53 K 0.93401448356134 0.85864909398463 0.33639897188143 39.098 > 53 54 K 0.66360102811857 0.93401448356134 0.14135090601537 39.098 > 54 55 K 0.66360102811857 0.06598551643866 0.85864909398463 39.098 > 55 56 K 0.83639897188143 0.64135090601537 0.56598551643866 39.098 > 56 57 K 0.33335203613567 0.33335203613567 0.33335203613567 39.098 > 57 58 K 0.16664796386433 0.83335203613567 0.16664796386433 39.098 > 58 59 K 0.83335203613567 0.16664796386433 0.16664796386433 39.098 > 59 60 K 0.16664796386433 0.16664796386433 0.83335203613567 39.098 > 60 61 K 0.33335203613567 0.66664796386433 0.66664796386433 39.098 > 61 62 K 0.66664796386433 0.66664796386433 0.33335203613567 39.098 > 62 63 K 0.66664796386433 0.33335203613567 0.66664796386433 39.098 > 63 64 K 0.83335203613567 0.83335203613567 0.83335203613567 39.098 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.3544352 0.0000000 0.0000000 0.0000000 6.3544352 0.0000000 0.0000000 0.0000000 6.3544352 -------------------------- Born effective charges -------------------------- 1 Si -1.0282655 0.3128001 -0.2656705 0.4577504 -1.2590727 0.3209887 -0.3431293 0.5116751 -1.0918552 2 Si -1.0282655 -0.3128001 0.2656705 -0.4577504 -1.2590727 0.3209887 0.3431293 0.5116751 -1.0918552 3 Si -1.2590727 0.3209887 0.4577504 0.5116751 -1.0918552 -0.3431293 0.3128001 -0.2656705 -1.0282655 4 Si -1.2590727 -0.3209887 0.4577504 -0.5116751 -1.0918552 0.3431293 0.3128001 0.2656705 -1.0282655 5 Si -1.0918552 -0.3431293 0.5116751 -0.2656705 -1.0282655 0.3128001 0.3209887 0.4577504 -1.2590727 6 Si -1.0918552 -0.3431293 -0.5116751 -0.2656705 -1.0282655 -0.3128001 -0.3209887 -0.4577504 -1.2590727 7 Si -1.0282655 -0.2656705 -0.3128001 -0.3431293 -1.0918552 -0.5116751 -0.4577504 -0.3209887 -1.2590727 8 Si -1.0282655 0.2656705 0.3128001 0.3431293 -1.0918552 -0.5116751 0.4577504 -0.3209887 -1.2590727 9 Si -1.0282655 0.2656705 -0.3128001 0.3431293 -1.0918552 0.5116751 -0.4577504 0.3209887 -1.2590727 10 Si -1.0918552 -0.5116751 0.3431293 -0.3209887 -1.2590727 0.4577504 0.2656705 0.3128001 -1.0282655 11 Si -1.2590727 -0.4577504 0.3209887 -0.3128001 -1.0282655 0.2656705 0.5116751 0.3431293 -1.0918552 12 Si -1.2590727 0.4577504 -0.3209887 0.3128001 -1.0282655 0.2656705 -0.5116751 0.3431293 -1.0918552 13 Si -1.0918552 -0.5116751 -0.3431293 -0.3209887 -1.2590727 -0.4577504 -0.2656705 -0.3128001 -1.0282655 14 Si -1.2590727 -0.4577504 -0.3209887 -0.3128001 -1.0282655 -0.2656705 -0.5116751 -0.3431293 -1.0918552 15 Si -1.0918552 0.5116751 0.3431293 0.3209887 -1.2590727 -0.4577504 0.2656705 -0.3128001 -1.0282655 16 Si -1.0706151 -0.2921796 -0.3256380 -0.3256380 -1.0706151 -0.2921796 -0.2921796 -0.3256380 -1.0706151 17 Si -1.2590727 0.4577504 0.3209887 0.3128001 -1.0282655 -0.2656705 0.5116751 -0.3431293 -1.0918552 18 Si -1.0918552 0.3431293 0.5116751 0.2656705 -1.0282655 -0.3128001 0.3209887 -0.4577504 -1.2590727 19 Si -1.0918552 0.3431293 -0.5116751 0.2656705 -1.0282655 0.3128001 -0.3209887 0.4577504 -1.2590727 20 Si -1.2590727 -0.3209887 -0.4577504 -0.5116751 -1.0918552 -0.3431293 -0.3128001 -0.2656705 -1.0282655 21 Si -1.2590727 0.3209887 -0.4577504 0.5116751 -1.0918552 0.3431293 -0.3128001 0.2656705 -1.0282655 22 Si -1.0282655 0.3128001 0.2656705 0.4577504 -1.2590727 -0.3209887 0.3431293 -0.5116751 -1.0918552 23 Si -1.0282655 -0.3128001 -0.2656705 -0.4577504 -1.2590727 -0.3209887 -0.3431293 -0.5116751 -1.0918552 24 Si -1.0282655 -0.2656705 0.3128001 -0.3431293 -1.0918552 0.5116751 0.4577504 0.3209887 -1.2590727 25 Si -1.0706151 -0.3256380 -0.2921796 -0.2921796 -1.0706151 -0.3256380 -0.3256380 -0.2921796 -1.0706151 26 Si -1.0706151 0.2921796 -0.3256380 0.3256380 -1.0706151 0.2921796 -0.2921796 0.3256380 -1.0706151 27 Si -1.0706151 0.2921796 0.3256380 0.3256380 -1.0706151 -0.2921796 0.2921796 -0.3256380 -1.0706151 28 Si -1.0706151 -0.2921796 0.3256380 -0.3256380 -1.0706151 0.2921796 0.2921796 0.3256380 -1.0706151 29 Si -1.0706151 0.3256380 0.2921796 0.2921796 -1.0706151 -0.3256380 0.3256380 -0.2921796 -1.0706151 30 Si -1.0706151 -0.3256380 0.2921796 -0.2921796 -1.0706151 0.3256380 0.3256380 0.2921796 -1.0706151 31 Si -1.0706151 0.3256380 -0.2921796 0.2921796 -1.0706151 0.3256380 -0.3256380 0.2921796 -1.0706151 32 Si -1.0918552 0.5116751 -0.3431293 0.3209887 -1.2590727 0.4577504 -0.2656705 0.3128001 -1.0282655 33 K 1.0171342 0.1801618 -0.1692689 0.0672724 1.1623378 -0.2272544 -0.0810562 -0.1431809 1.1183464 34 K 1.1623378 -0.0672724 0.2272544 -0.1801618 1.0171342 -0.1692689 0.1431809 -0.0810562 1.1183464 35 K 1.0171342 -0.1692689 0.1801618 -0.0810562 1.1183464 -0.1431809 0.0672724 -0.2272544 1.1623378 36 K 1.0171342 0.1692689 0.1801618 0.0810562 1.1183464 0.1431809 0.0672724 0.2272544 1.1623378 37 K 1.1183464 -0.1431809 -0.0810562 -0.2272544 1.1623378 0.0672724 -0.1692689 0.1801618 1.0171342 38 K 1.1183464 -0.1431809 0.0810562 -0.2272544 1.1623378 -0.0672724 0.1692689 -0.1801618 1.0171342 39 K 1.1623378 -0.2272544 -0.0672724 -0.1431809 1.1183464 0.0810562 -0.1801618 0.1692689 1.0171342 40 K 1.1623378 0.2272544 0.0672724 0.1431809 1.1183464 0.0810562 0.1801618 0.1692689 1.0171342 41 K 1.1623378 0.2272544 -0.0672724 0.1431809 1.1183464 -0.0810562 -0.1801618 -0.1692689 1.0171342 42 K 1.1183464 0.0810562 0.1431809 0.1692689 1.0171342 0.1801618 0.2272544 0.0672724 1.1623378 43 K 1.0171342 -0.1801618 -0.1692689 -0.0672724 1.1623378 0.2272544 -0.0810562 0.1431809 1.1183464 44 K 1.0171342 0.1801618 0.1692689 0.0672724 1.1623378 0.2272544 0.0810562 0.1431809 1.1183464 45 K 1.1183464 0.0810562 -0.1431809 0.1692689 1.0171342 -0.1801618 -0.2272544 -0.0672724 1.1623378 46 K 1.0171342 -0.1801618 0.1692689 -0.0672724 1.1623378 -0.2272544 0.0810562 -0.1431809 1.1183464 47 K 1.1183464 -0.0810562 0.1431809 -0.1692689 1.0171342 -0.1801618 0.2272544 -0.0672724 1.1623378 48 K 1.1183464 -0.0810562 -0.1431809 -0.1692689 1.0171342 0.1801618 -0.2272544 0.0672724 1.1623378 49 K 1.1623378 0.0672724 -0.2272544 0.1801618 1.0171342 -0.1692689 -0.1431809 -0.0810562 1.1183464 50 K 1.1183464 0.1431809 -0.0810562 0.2272544 1.1623378 -0.0672724 -0.1692689 -0.1801618 1.0171342 51 K 1.1183464 0.1431809 0.0810562 0.2272544 1.1623378 0.0672724 0.1692689 0.1801618 1.0171342 52 K 1.0171342 0.1692689 -0.1801618 0.0810562 1.1183464 -0.1431809 -0.0672724 -0.2272544 1.1623378 53 K 1.0171342 -0.1692689 -0.1801618 -0.0810562 1.1183464 0.1431809 -0.0672724 0.2272544 1.1623378 54 K 1.1623378 0.0672724 0.2272544 0.1801618 1.0171342 0.1692689 0.1431809 0.0810562 1.1183464 55 K 1.1623378 -0.0672724 -0.2272544 -0.1801618 1.0171342 0.1692689 -0.1431809 0.0810562 1.1183464 56 K 1.1623378 -0.2272544 0.0672724 -0.1431809 1.1183464 -0.0810562 0.1801618 -0.1692689 1.0171342 57 K 1.1519901 0.1819338 0.0469379 0.0469379 1.1519901 0.1819338 0.1819338 0.0469379 1.1519901 58 K 1.1519901 -0.0469379 0.1819338 -0.1819338 1.1519901 -0.0469379 0.0469379 -0.1819338 1.1519901 59 K 1.1519901 -0.0469379 -0.1819338 -0.1819338 1.1519901 0.0469379 -0.0469379 0.1819338 1.1519901 60 K 1.1519901 0.0469379 -0.1819338 0.1819338 1.1519901 -0.0469379 -0.0469379 -0.1819338 1.1519901 61 K 1.1519901 -0.1819338 -0.0469379 -0.0469379 1.1519901 0.1819338 -0.1819338 0.0469379 1.1519901 62 K 1.1519901 0.1819338 -0.0469379 0.0469379 1.1519901 -0.1819338 -0.1819338 -0.0469379 1.1519901 63 K 1.1519901 -0.1819338 0.0469379 -0.0469379 1.1519901 -0.1819338 0.1819338 -0.0469379 1.1519901 64 K 1.1519901 0.0469379 0.1819338 0.1819338 1.1519901 0.0469379 0.0469379 0.1819338 1.1519901 ---------------------------------------------------------------------------- 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[ 16, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzx) -0.00000000 (zzx) -0.00000000 (zxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:45:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:45:28]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43n (218) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.533961440000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.533961440000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.533961440000001 Atomic positions (fractional): 1 Si 0.06310199660153 0.42633063913922 0.31765737874055 28.085 2 Si 0.06310199660153 0.57366936086078 0.68234262125945 28.085 3 Si 0.42633063913922 0.31765737874055 0.06310199660153 28.085 4 Si 0.57366936086078 0.31765737874055 0.93689800339847 28.085 5 Si 0.31765737874055 0.06310199660153 0.42633063913922 28.085 6 Si 0.68234262125945 0.93689800339847 0.42633063913922 28.085 7 Si 0.43689800339847 0.18234262125945 0.92633063913922 28.085 8 Si 0.43689800339847 0.81765737874055 0.07366936086078 28.085 9 Si 0.56310199660153 0.18234262125945 0.07366936086078 28.085 10 Si 0.81765737874055 0.07366936086078 0.43689800339847 28.085 11 Si 0.07366936086078 0.56310199660153 0.18234262125945 28.085 12 Si 0.07366936086078 0.43689800339847 0.81765737874055 28.085 13 Si 0.18234262125945 0.92633063913922 0.43689800339847 28.085 14 Si 0.92633063913922 0.43689800339847 0.18234262125945 28.085 15 Si 0.18234262125945 0.07366936086078 0.56310199660153 28.085 16 Si 0.56827806690951 0.56827806690951 0.56827806690951 28.085 17 Si 0.92633063913922 0.56310199660153 0.81765737874055 28.085 18 Si 0.68234262125945 0.06310199660153 0.57366936086078 28.085 19 Si 0.31765737874055 0.93689800339847 0.57366936086078 28.085 20 Si 0.42633063913922 0.68234262125945 0.93689800339847 28.085 21 Si 0.57366936086078 0.68234262125945 0.06310199660153 28.085 22 Si 0.93689800339847 0.57366936086078 0.31765737874055 28.085 23 Si 0.93689800339847 0.42633063913922 0.68234262125945 28.085 24 Si 0.56310199660153 0.81765737874055 0.92633063913922 28.085 25 Si 0.06827806690951 0.06827806690951 0.06827806690951 28.085 26 Si 0.43172193309049 0.56827806690951 0.43172193309049 28.085 27 Si 0.56827806690951 0.43172193309049 0.43172193309049 28.085 28 Si 0.43172193309049 0.43172193309049 0.56827806690951 28.085 29 Si 0.06827806690951 0.93172193309049 0.93172193309049 28.085 30 Si 0.93172193309049 0.93172193309049 0.06827806690951 28.085 31 Si 0.93172193309049 0.06827806690951 0.93172193309049 28.085 32 Si 0.81765737874055 0.92633063913922 0.56310199660153 28.085 33 K 0.56598551643866 0.83639897188143 0.64135090601537 39.098 34 K 0.33639897188143 0.93401448356134 0.85864909398463 39.098 35 K 0.06598551643866 0.14135090601537 0.33639897188143 39.098 36 K 0.93401448356134 0.14135090601537 0.66360102811857 39.098 37 K 0.14135090601537 0.33639897188143 0.06598551643866 39.098 38 K 0.85864909398463 0.66360102811857 0.06598551643866 39.098 39 K 0.16360102811857 0.35864909398463 0.56598551643866 39.098 40 K 0.16360102811857 0.64135090601537 0.43401448356134 39.098 41 K 0.83639897188143 0.35864909398463 0.43401448356134 39.098 42 K 0.64135090601537 0.43401448356134 0.16360102811857 39.098 43 K 0.43401448356134 0.83639897188143 0.35864909398463 39.098 44 K 0.43401448356134 0.16360102811857 0.64135090601537 39.098 45 K 0.35864909398463 0.56598551643866 0.16360102811857 39.098 46 K 0.56598551643866 0.16360102811857 0.35864909398463 39.098 47 K 0.35864909398463 0.43401448356134 0.83639897188143 39.098 48 K 0.64135090601537 0.56598551643866 0.83639897188143 39.098 49 K 0.33639897188143 0.06598551643866 0.14135090601537 39.098 50 K 0.85864909398463 0.33639897188143 0.93401448356134 39.098 51 K 0.14135090601537 0.66360102811857 0.93401448356134 39.098 52 K 0.06598551643866 0.85864909398463 0.66360102811857 39.098 53 K 0.93401448356134 0.85864909398463 0.33639897188143 39.098 54 K 0.66360102811857 0.93401448356134 0.14135090601537 39.098 55 K 0.66360102811857 0.06598551643866 0.85864909398463 39.098 56 K 0.83639897188143 0.64135090601537 0.56598551643866 39.098 57 K 0.33335203613567 0.33335203613567 0.33335203613567 39.098 58 K 0.16664796386433 0.83335203613567 0.16664796386433 39.098 59 K 0.83335203613567 0.16664796386433 0.16664796386433 39.098 60 K 0.16664796386433 0.16664796386433 0.83335203613567 39.098 61 K 0.33335203613567 0.66664796386433 0.66664796386433 39.098 62 K 0.66664796386433 0.66664796386433 0.33335203613567 39.098 63 K 0.66664796386433 0.33335203613567 0.66664796386433 39.098 64 K 0.83335203613567 0.83335203613567 0.83335203613567 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.533961440000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.533961440000001 0.000000000000000 c 0.000000000000000 0.000000000000000 12.533961440000001 Atomic positions (fractional): 1 Si 0.06310199660153 0.42633063913922 0.31765737874055 28.085 > 1 2 Si 0.06310199660153 0.57366936086078 0.68234262125945 28.085 > 2 3 Si 0.42633063913922 0.31765737874055 0.06310199660153 28.085 > 3 4 Si 0.57366936086078 0.31765737874055 0.93689800339847 28.085 > 4 5 Si 0.31765737874055 0.06310199660153 0.42633063913922 28.085 > 5 6 Si 0.68234262125945 0.93689800339847 0.42633063913922 28.085 > 6 7 Si 0.43689800339847 0.18234262125945 0.92633063913922 28.085 > 7 8 Si 0.43689800339847 0.81765737874055 0.07366936086078 28.085 > 8 9 Si 0.56310199660153 0.18234262125945 0.07366936086078 28.085 > 9 10 Si 0.81765737874055 0.07366936086078 0.43689800339847 28.085 > 10 11 Si 0.07366936086078 0.56310199660153 0.18234262125945 28.085 > 11 12 Si 0.07366936086078 0.43689800339847 0.81765737874055 28.085 > 12 13 Si 0.18234262125945 0.92633063913922 0.43689800339847 28.085 > 13 14 Si 0.92633063913922 0.43689800339847 0.18234262125945 28.085 > 14 15 Si 0.18234262125945 0.07366936086078 0.56310199660153 28.085 > 15 16 Si 0.56827806690951 0.56827806690951 0.56827806690951 28.085 > 16 17 Si 0.92633063913922 0.56310199660153 0.81765737874055 28.085 > 17 18 Si 0.68234262125945 0.06310199660153 0.57366936086078 28.085 > 18 19 Si 0.31765737874055 0.93689800339847 0.57366936086078 28.085 > 19 20 Si 0.42633063913922 0.68234262125945 0.93689800339847 28.085 > 20 21 Si 0.57366936086078 0.68234262125945 0.06310199660153 28.085 > 21 22 Si 0.93689800339847 0.57366936086078 0.31765737874055 28.085 > 22 23 Si 0.93689800339847 0.42633063913922 0.68234262125945 28.085 > 23 24 Si 0.56310199660153 0.81765737874055 0.92633063913922 28.085 > 24 25 Si 0.06827806690951 0.06827806690951 0.06827806690951 28.085 > 25 26 Si 0.43172193309049 0.56827806690951 0.43172193309049 28.085 > 26 27 Si 0.56827806690951 0.43172193309049 0.43172193309049 28.085 > 27 28 Si 0.43172193309049 0.43172193309049 0.56827806690951 28.085 > 28 29 Si 0.06827806690951 0.93172193309049 0.93172193309049 28.085 > 29 30 Si 0.93172193309049 0.93172193309049 0.06827806690951 28.085 > 30 31 Si 0.93172193309049 0.06827806690951 0.93172193309049 28.085 > 31 32 Si 0.81765737874055 0.92633063913922 0.56310199660153 28.085 > 32 33 K 0.56598551643866 0.83639897188143 0.64135090601537 39.098 > 33 34 K 0.33639897188143 0.93401448356134 0.85864909398463 39.098 > 34 35 K 0.06598551643866 0.14135090601537 0.33639897188143 39.098 > 35 36 K 0.93401448356134 0.14135090601537 0.66360102811857 39.098 > 36 37 K 0.14135090601537 0.33639897188143 0.06598551643866 39.098 > 37 38 K 0.85864909398463 0.66360102811857 0.06598551643866 39.098 > 38 39 K 0.16360102811857 0.35864909398463 0.56598551643866 39.098 > 39 40 K 0.16360102811857 0.64135090601537 0.43401448356134 39.098 > 40 41 K 0.83639897188143 0.35864909398463 0.43401448356134 39.098 > 41 42 K 0.64135090601537 0.43401448356134 0.16360102811857 39.098 > 42 43 K 0.43401448356134 0.83639897188143 0.35864909398463 39.098 > 43 44 K 0.43401448356134 0.16360102811857 0.64135090601537 39.098 > 44 45 K 0.35864909398463 0.56598551643866 0.16360102811857 39.098 > 45 46 K 0.56598551643866 0.16360102811857 0.35864909398463 39.098 > 46 47 K 0.35864909398463 0.43401448356134 0.83639897188143 39.098 > 47 48 K 0.64135090601537 0.56598551643866 0.83639897188143 39.098 > 48 49 K 0.33639897188143 0.06598551643866 0.14135090601537 39.098 > 49 50 K 0.85864909398463 0.33639897188143 0.93401448356134 39.098 > 50 51 K 0.14135090601537 0.66360102811857 0.93401448356134 39.098 > 51 52 K 0.06598551643866 0.85864909398463 0.66360102811857 39.098 > 52 53 K 0.93401448356134 0.85864909398463 0.33639897188143 39.098 > 53 54 K 0.66360102811857 0.93401448356134 0.14135090601537 39.098 > 54 55 K 0.66360102811857 0.06598551643866 0.85864909398463 39.098 > 55 56 K 0.83639897188143 0.64135090601537 0.56598551643866 39.098 > 56 57 K 0.33335203613567 0.33335203613567 0.33335203613567 39.098 > 57 58 K 0.16664796386433 0.83335203613567 0.16664796386433 39.098 > 58 59 K 0.83335203613567 0.16664796386433 0.16664796386433 39.098 > 59 60 K 0.16664796386433 0.16664796386433 0.83335203613567 39.098 > 60 61 K 0.33335203613567 0.66664796386433 0.66664796386433 39.098 > 61 62 K 0.66664796386433 0.66664796386433 0.33335203613567 39.098 > 62 63 K 0.66664796386433 0.33335203613567 0.66664796386433 39.098 > 63 64 K 0.83335203613567 0.83335203613567 0.83335203613567 39.098 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.3544352 0.0000000 0.0000000 0.0000000 6.3544352 0.0000000 0.0000000 0.0000000 6.3544352 -------------------------- Born effective charges -------------------------- 1 Si -1.0282655 0.3128001 -0.2656705 0.4577504 -1.2590727 0.3209887 -0.3431293 0.5116751 -1.0918552 2 Si -1.0282655 -0.3128001 0.2656705 -0.4577504 -1.2590727 0.3209887 0.3431293 0.5116751 -1.0918552 3 Si -1.2590727 0.3209887 0.4577504 0.5116751 -1.0918552 -0.3431293 0.3128001 -0.2656705 -1.0282655 4 Si -1.2590727 -0.3209887 0.4577504 -0.5116751 -1.0918552 0.3431293 0.3128001 0.2656705 -1.0282655 5 Si -1.0918552 -0.3431293 0.5116751 -0.2656705 -1.0282655 0.3128001 0.3209887 0.4577504 -1.2590727 6 Si -1.0918552 -0.3431293 -0.5116751 -0.2656705 -1.0282655 -0.3128001 -0.3209887 -0.4577504 -1.2590727 7 Si -1.0282655 -0.2656705 -0.3128001 -0.3431293 -1.0918552 -0.5116751 -0.4577504 -0.3209887 -1.2590727 8 Si -1.0282655 0.2656705 0.3128001 0.3431293 -1.0918552 -0.5116751 0.4577504 -0.3209887 -1.2590727 9 Si -1.0282655 0.2656705 -0.3128001 0.3431293 -1.0918552 0.5116751 -0.4577504 0.3209887 -1.2590727 10 Si -1.0918552 -0.5116751 0.3431293 -0.3209887 -1.2590727 0.4577504 0.2656705 0.3128001 -1.0282655 11 Si -1.2590727 -0.4577504 0.3209887 -0.3128001 -1.0282655 0.2656705 0.5116751 0.3431293 -1.0918552 12 Si -1.2590727 0.4577504 -0.3209887 0.3128001 -1.0282655 0.2656705 -0.5116751 0.3431293 -1.0918552 13 Si -1.0918552 -0.5116751 -0.3431293 -0.3209887 -1.2590727 -0.4577504 -0.2656705 -0.3128001 -1.0282655 14 Si -1.2590727 -0.4577504 -0.3209887 -0.3128001 -1.0282655 -0.2656705 -0.5116751 -0.3431293 -1.0918552 15 Si -1.0918552 0.5116751 0.3431293 0.3209887 -1.2590727 -0.4577504 0.2656705 -0.3128001 -1.0282655 16 Si -1.0706151 -0.2921796 -0.3256380 -0.3256380 -1.0706151 -0.2921796 -0.2921796 -0.3256380 -1.0706151 17 Si -1.2590727 0.4577504 0.3209887 0.3128001 -1.0282655 -0.2656705 0.5116751 -0.3431293 -1.0918552 18 Si -1.0918552 0.3431293 0.5116751 0.2656705 -1.0282655 -0.3128001 0.3209887 -0.4577504 -1.2590727 19 Si -1.0918552 0.3431293 -0.5116751 0.2656705 -1.0282655 0.3128001 -0.3209887 0.4577504 -1.2590727 20 Si -1.2590727 -0.3209887 -0.4577504 -0.5116751 -1.0918552 -0.3431293 -0.3128001 -0.2656705 -1.0282655 21 Si -1.2590727 0.3209887 -0.4577504 0.5116751 -1.0918552 0.3431293 -0.3128001 0.2656705 -1.0282655 22 Si -1.0282655 0.3128001 0.2656705 0.4577504 -1.2590727 -0.3209887 0.3431293 -0.5116751 -1.0918552 23 Si -1.0282655 -0.3128001 -0.2656705 -0.4577504 -1.2590727 -0.3209887 -0.3431293 -0.5116751 -1.0918552 24 Si -1.0282655 -0.2656705 0.3128001 -0.3431293 -1.0918552 0.5116751 0.4577504 0.3209887 -1.2590727 25 Si -1.0706151 -0.3256380 -0.2921796 -0.2921796 -1.0706151 -0.3256380 -0.3256380 -0.2921796 -1.0706151 26 Si -1.0706151 0.2921796 -0.3256380 0.3256380 -1.0706151 0.2921796 -0.2921796 0.3256380 -1.0706151 27 Si -1.0706151 0.2921796 0.3256380 0.3256380 -1.0706151 -0.2921796 0.2921796 -0.3256380 -1.0706151 28 Si -1.0706151 -0.2921796 0.3256380 -0.3256380 -1.0706151 0.2921796 0.2921796 0.3256380 -1.0706151 29 Si -1.0706151 0.3256380 0.2921796 0.2921796 -1.0706151 -0.3256380 0.3256380 -0.2921796 -1.0706151 30 Si -1.0706151 -0.3256380 0.2921796 -0.2921796 -1.0706151 0.3256380 0.3256380 0.2921796 -1.0706151 31 Si -1.0706151 0.3256380 -0.2921796 0.2921796 -1.0706151 0.3256380 -0.3256380 0.2921796 -1.0706151 32 Si -1.0918552 0.5116751 -0.3431293 0.3209887 -1.2590727 0.4577504 -0.2656705 0.3128001 -1.0282655 33 K 1.0171342 0.1801618 -0.1692689 0.0672724 1.1623378 -0.2272544 -0.0810562 -0.1431809 1.1183464 34 K 1.1623378 -0.0672724 0.2272544 -0.1801618 1.0171342 -0.1692689 0.1431809 -0.0810562 1.1183464 35 K 1.0171342 -0.1692689 0.1801618 -0.0810562 1.1183464 -0.1431809 0.0672724 -0.2272544 1.1623378 36 K 1.0171342 0.1692689 0.1801618 0.0810562 1.1183464 0.1431809 0.0672724 0.2272544 1.1623378 37 K 1.1183464 -0.1431809 -0.0810562 -0.2272544 1.1623378 0.0672724 -0.1692689 0.1801618 1.0171342 38 K 1.1183464 -0.1431809 0.0810562 -0.2272544 1.1623378 -0.0672724 0.1692689 -0.1801618 1.0171342 39 K 1.1623378 -0.2272544 -0.0672724 -0.1431809 1.1183464 0.0810562 -0.1801618 0.1692689 1.0171342 40 K 1.1623378 0.2272544 0.0672724 0.1431809 1.1183464 0.0810562 0.1801618 0.1692689 1.0171342 41 K 1.1623378 0.2272544 -0.0672724 0.1431809 1.1183464 -0.0810562 -0.1801618 -0.1692689 1.0171342 42 K 1.1183464 0.0810562 0.1431809 0.1692689 1.0171342 0.1801618 0.2272544 0.0672724 1.1623378 43 K 1.0171342 -0.1801618 -0.1692689 -0.0672724 1.1623378 0.2272544 -0.0810562 0.1431809 1.1183464 44 K 1.0171342 0.1801618 0.1692689 0.0672724 1.1623378 0.2272544 0.0810562 0.1431809 1.1183464 45 K 1.1183464 0.0810562 -0.1431809 0.1692689 1.0171342 -0.1801618 -0.2272544 -0.0672724 1.1623378 46 K 1.0171342 -0.1801618 0.1692689 -0.0672724 1.1623378 -0.2272544 0.0810562 -0.1431809 1.1183464 47 K 1.1183464 -0.0810562 0.1431809 -0.1692689 1.0171342 -0.1801618 0.2272544 -0.0672724 1.1623378 48 K 1.1183464 -0.0810562 -0.1431809 -0.1692689 1.0171342 0.1801618 -0.2272544 0.0672724 1.1623378 49 K 1.1623378 0.0672724 -0.2272544 0.1801618 1.0171342 -0.1692689 -0.1431809 -0.0810562 1.1183464 50 K 1.1183464 0.1431809 -0.0810562 0.2272544 1.1623378 -0.0672724 -0.1692689 -0.1801618 1.0171342 51 K 1.1183464 0.1431809 0.0810562 0.2272544 1.1623378 0.0672724 0.1692689 0.1801618 1.0171342 52 K 1.0171342 0.1692689 -0.1801618 0.0810562 1.1183464 -0.1431809 -0.0672724 -0.2272544 1.1623378 53 K 1.0171342 -0.1692689 -0.1801618 -0.0810562 1.1183464 0.1431809 -0.0672724 0.2272544 1.1623378 54 K 1.1623378 0.0672724 0.2272544 0.1801618 1.0171342 0.1692689 0.1431809 0.0810562 1.1183464 55 K 1.1623378 -0.0672724 -0.2272544 -0.1801618 1.0171342 0.1692689 -0.1431809 0.0810562 1.1183464 56 K 1.1623378 -0.2272544 0.0672724 -0.1431809 1.1183464 -0.0810562 0.1801618 -0.1692689 1.0171342 57 K 1.1519901 0.1819338 0.0469379 0.0469379 1.1519901 0.1819338 0.1819338 0.0469379 1.1519901 58 K 1.1519901 -0.0469379 0.1819338 -0.1819338 1.1519901 -0.0469379 0.0469379 -0.1819338 1.1519901 59 K 1.1519901 -0.0469379 -0.1819338 -0.1819338 1.1519901 0.0469379 -0.0469379 0.1819338 1.1519901 60 K 1.1519901 0.0469379 -0.1819338 0.1819338 1.1519901 -0.0469379 -0.0469379 -0.1819338 1.1519901 61 K 1.1519901 -0.1819338 -0.0469379 -0.0469379 1.1519901 0.1819338 -0.1819338 0.0469379 1.1519901 62 K 1.1519901 0.1819338 -0.0469379 0.0469379 1.1519901 -0.1819338 -0.1819338 -0.0469379 1.1519901 63 K 1.1519901 -0.1819338 0.0469379 -0.0469379 1.1519901 -0.1819338 0.1819338 -0.0469379 1.1519901 64 K 1.1519901 0.0469379 0.1819338 0.1819338 1.1519901 0.0469379 0.0469379 0.1819338 1.1519901 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzx) -0.00000000 (zzx) -0.00000000 (zxz) Max drift of fc2: -0.00000000 (zx) -0.00000000 (xz) --------------------------- 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 4 ] 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: 0.33, Number of G-points: 305, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/10) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 10 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 1.152 ( 0.000 0.000 0.000) 0.000 1.152 ( 0.000 0.000 0.000) 0.000 1.152 ( -0.000 -0.000 0.000) 0.000 1.209 ( 0.000 -0.000 0.000) 0.000 1.209 ( -0.000 0.000 0.000) 0.000 1.209 ( -0.000 -0.000 0.000) 0.000 1.731 ( -0.000 0.000 0.000) 0.000 1.731 ( -0.000 0.000 0.000) 0.000 1.731 ( 0.000 0.000 0.000) 0.000 1.742 ( -0.000 0.000 0.000) 0.000 1.742 ( 0.000 0.000 0.000) 0.000 1.742 ( 0.000 0.000 0.000) 0.000 1.951 ( 0.000 -0.000 0.000) 0.000 1.951 ( 0.000 0.000 0.000) 0.000 1.951 ( 0.000 0.000 0.000) 0.000 2.099 ( 0.000 0.000 0.000) 0.000 2.099 ( -0.000 0.000 0.000) 0.000 2.110 ( 0.000 0.000 0.000) 0.000 2.110 ( -0.000 -0.000 0.000) 0.000 2.110 ( 0.000 -0.000 0.000) 0.000 2.195 ( 0.000 0.000 0.000) 0.000 2.195 ( -0.000 -0.000 0.000) 0.000 2.240 ( -0.000 -0.000 0.000) 0.000 2.240 ( 0.000 0.000 0.000) 0.000 2.240 ( -0.000 -0.000 0.000) 0.000 2.241 ( 0.000 -0.000 0.000) 0.000 2.241 ( 0.000 0.000 0.000) 0.000 2.241 ( 0.000 0.000 0.000) 0.000 2.290 ( 0.000 0.000 0.000) 0.000 2.290 ( 0.000 -0.000 0.000) 0.000 2.290 ( -0.000 -0.000 0.000) 0.000 2.320 ( 0.000 0.000 0.000) 0.000 2.320 ( -0.000 -0.000 0.000) 0.000 2.320 ( 0.000 0.000 0.000) 0.000 2.385 ( 0.000 0.000 0.000) 0.000 2.424 ( 0.000 0.000 0.000) 0.000 2.424 ( 0.000 0.000 0.000) 0.000 2.452 ( 0.000 0.000 0.000) 0.000 2.452 ( 0.000 0.000 0.000) 0.000 2.452 ( 0.000 -0.000 0.000) 0.000 2.463 ( 0.000 0.000 0.000) 0.000 2.463 ( 0.000 0.000 0.000) 0.000 2.463 ( 0.000 0.000 0.000) 0.000 2.505 ( 0.000 0.000 0.000) 0.000 2.529 ( 0.000 0.000 0.000) 0.000 2.529 ( 0.000 0.000 0.000) 0.000 2.529 ( 0.000 0.000 0.000) 0.000 2.532 ( 0.000 0.000 0.000) 0.000 2.532 ( 0.000 0.000 0.000) 0.000 2.532 ( -0.000 -0.000 0.000) 0.000 2.632 ( 0.000 0.000 0.000) 0.000 2.632 ( -0.000 0.000 0.000) 0.000 2.632 ( 0.000 0.000 0.000) 0.000 2.686 ( 0.000 -0.000 0.000) 0.000 2.696 ( 0.000 0.000 0.000) 0.000 2.696 ( 0.000 0.000 0.000) 0.000 2.702 ( 0.000 -0.000 0.000) 0.000 2.702 ( 0.000 0.000 0.000) 0.000 2.702 ( 0.000 -0.000 0.000) 0.000 2.781 ( 0.000 0.000 0.000) 0.000 2.781 ( 0.000 0.000 0.000) 0.000 2.781 ( -0.000 -0.000 0.000) 0.000 2.915 ( 0.000 0.000 0.000) 0.000 2.915 ( 0.000 0.000 0.000) 0.000 2.915 ( -0.000 -0.000 0.000) 0.000 2.963 ( 0.000 0.000 0.000) 0.000 2.963 ( 0.000 0.000 0.000) 0.000 2.963 ( 0.000 -0.000 0.000) 0.000 3.068 ( -0.000 -0.000 0.000) 0.000 3.068 ( 0.000 0.000 0.000) 0.000 3.068 ( 0.000 -0.000 0.000) 0.000 3.110 ( -0.000 -0.000 0.000) 0.000 3.110 ( 0.000 -0.000 0.000) 0.000 3.110 ( 0.000 0.000 0.000) 0.000 3.149 ( 0.000 0.000 0.000) 0.000 3.149 ( 0.000 0.000 0.000) 0.000 3.149 ( 0.000 0.000 0.000) 0.000 3.153 ( 0.000 0.000 0.000) 0.000 3.153 ( 0.000 0.000 0.000) 0.000 3.187 ( 0.000 -0.000 0.000) 0.000 3.187 ( 0.000 -0.000 0.000) 0.000 3.325 ( 0.000 0.000 0.000) 0.000 3.352 ( 0.000 -0.000 0.000) 0.000 3.352 ( 0.000 0.000 0.000) 0.000 3.352 ( 0.000 0.000 0.000) 0.000 3.402 ( 0.000 0.000 0.000) 0.000 3.464 ( -0.000 -0.000 0.000) 0.000 3.464 ( 0.000 0.000 0.000) 0.000 3.464 ( 0.000 0.000 0.000) 0.000 3.485 ( 0.000 -0.000 0.000) 0.000 3.485 ( 0.000 0.000 0.000) 0.000 3.601 ( 0.000 0.000 0.000) 0.000 3.651 ( 0.000 -0.000 0.000) 0.000 3.651 ( -0.000 -0.000 0.000) 0.000 3.651 ( -0.000 -0.000 0.000) 0.000 3.695 ( 0.000 0.000 0.000) 0.000 3.695 ( 0.000 -0.000 0.000) 0.000 3.695 ( 0.000 0.000 0.000) 0.000 3.743 ( -0.000 -0.000 0.000) 0.000 3.743 ( 0.000 -0.000 0.000) 0.000 3.743 ( 0.000 0.000 0.000) 0.000 3.768 ( -0.000 0.000 0.000) 0.000 3.768 ( 0.000 0.000 0.000) 0.000 3.768 ( 0.000 -0.000 0.000) 0.000 3.803 ( -0.000 -0.000 0.000) 0.000 3.835 ( 0.000 0.000 0.000) 0.000 3.835 ( 0.000 0.000 0.000) 0.000 3.985 ( 0.000 0.000 0.000) 0.000 3.985 ( -0.000 -0.000 0.000) 0.000 3.985 ( 0.000 -0.000 0.000) 0.000 4.063 ( 0.000 -0.000 0.000) 0.000 4.117 ( 0.000 -0.000 0.000) 0.000 4.139 ( 0.000 0.000 0.000) 0.000 4.139 ( -0.000 -0.000 0.000) 0.000 4.139 ( 0.000 0.000 0.000) 0.000 4.181 ( 0.000 -0.000 0.000) 0.000 4.181 ( 0.000 -0.000 0.000) 0.000 4.181 ( -0.000 0.000 0.000) 0.000 4.207 ( 0.000 -0.000 0.000) 0.000 4.207 ( 0.000 0.000 0.000) 0.000 4.428 ( 0.000 0.000 0.000) 0.000 4.428 ( 0.000 -0.000 0.000) 0.000 4.428 ( 0.000 -0.000 0.000) 0.000 4.611 ( 0.000 0.000 0.000) 0.000 4.611 ( -0.000 -0.000 0.000) 0.000 4.611 ( 0.000 -0.000 0.000) 0.000 4.625 ( 0.000 -0.000 0.000) 0.000 4.625 ( 0.000 0.000 0.000) 0.000 4.625 ( -0.000 -0.000 0.000) 0.000 4.671 ( -0.000 0.000 0.000) 0.000 4.671 ( -0.000 -0.000 0.000) 0.000 4.671 ( 0.000 -0.000 0.000) 0.000 4.710 ( 0.000 -0.000 0.000) 0.000 4.710 ( 0.000 0.000 0.000) 0.000 4.710 ( 0.000 -0.000 0.000) 0.000 4.738 ( -0.000 -0.000 0.000) 0.000 4.738 ( 0.000 0.000 0.000) 0.000 4.758 ( 0.000 -0.000 0.000) 0.000 4.758 ( -0.000 -0.000 0.000) 0.000 4.758 ( 0.000 -0.000 0.000) 0.000 4.891 ( 0.000 0.000 0.000) 0.000 8.231 ( 0.000 0.000 0.000) 0.000 8.231 ( 0.000 0.000 0.000) 0.000 8.231 ( 0.000 0.000 0.000) 0.000 8.368 ( 0.000 0.000 0.000) 0.000 8.368 ( 0.000 0.000 0.000) 0.000 8.382 ( 0.000 0.000 0.000) 0.000 8.538 ( 0.000 -0.000 0.000) 0.000 8.538 ( -0.000 -0.000 0.000) 0.000 8.561 ( 0.000 -0.000 0.000) 0.000 8.561 ( 0.000 0.000 0.000) 0.000 8.561 ( 0.000 0.000 0.000) 0.000 8.567 ( -0.000 -0.000 0.000) 0.000 8.567 ( 0.000 -0.000 0.000) 0.000 8.600 ( 0.000 0.000 0.000) 0.000 8.600 ( 0.000 0.000 0.000) 0.000 8.609 ( 0.000 -0.000 0.000) 0.000 10.244 ( -0.000 -0.000 0.000) 0.000 10.244 ( -0.000 0.000 0.000) 0.000 10.244 ( 0.000 0.000 0.000) 0.000 10.316 ( 0.000 0.000 0.000) 0.000 10.335 ( 0.000 -0.000 0.000) 0.000 10.335 ( 0.000 0.000 0.000) 0.000 10.792 ( 0.000 0.000 0.000) 0.000 10.792 ( 0.000 0.000 0.000) 0.000 10.792 ( 0.000 0.000 0.000) 0.000 10.795 ( 0.000 -0.000 0.000) 0.000 10.795 ( 0.000 -0.000 0.000) 0.000 10.795 ( -0.000 -0.000 0.000) 0.000 10.881 ( 0.000 0.000 0.000) 0.000 10.881 ( -0.000 0.000 0.000) 0.000 10.881 ( -0.000 0.000 0.000) 0.000 10.895 ( 0.000 -0.000 0.000) 0.000 10.895 ( 0.000 -0.000 0.000) 0.000 10.895 ( 0.000 0.000 0.000) 0.000 10.908 ( 0.000 -0.000 0.000) 0.000 10.908 ( 0.000 0.000 0.000) 0.000 10.908 ( 0.000 -0.000 0.000) 0.000 10.921 ( 0.000 0.000 0.000) 0.000 10.921 ( 0.000 0.000 0.000) 0.000 10.921 ( 0.000 -0.000 0.000) 0.000 14.376 ( 0.000 -0.000 0.000) 0.000 14.385 ( 0.000 -0.000 0.000) 0.000 14.385 ( 0.000 0.000 0.000) 0.000 14.385 ( 0.000 -0.000 0.000) 0.000 14.390 ( -0.000 -0.000 0.000) 0.000 14.390 ( -0.000 -0.000 0.000) 0.000 14.392 ( 0.000 -0.000 0.000) 0.000 14.396 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/10) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( 20.391 0.000 0.000) 20.391 0.423 ( 20.391 0.000 0.000) 20.391 0.864 ( 41.952 0.000 0.000) 41.952 1.042 ( -8.543 0.000 0.000) 8.543 1.042 ( -8.543 0.000 0.000) 8.543 1.296 ( 12.795 0.000 0.000) 12.795 1.338 ( 8.662 0.000 0.000) 8.662 1.338 ( 8.662 0.000 0.000) 8.662 1.363 ( 13.653 0.000 0.000) 13.653 1.662 ( -2.683 0.000 0.000) 2.683 1.662 ( -2.683 0.000 0.000) 2.683 1.741 ( 0.253 0.000 0.000) 0.253 1.760 ( -0.309 0.000 0.000) 0.309 1.798 ( -0.247 0.000 0.000) 0.247 1.798 ( -0.247 0.000 0.000) 0.247 1.884 ( -4.556 0.000 0.000) 4.556 1.928 ( 1.092 0.000 0.000) 1.092 1.928 ( 1.092 0.000 0.000) 1.092 2.026 ( -4.867 0.000 0.000) 4.867 2.061 ( -4.538 0.000 0.000) 4.538 2.061 ( -4.538 0.000 0.000) 4.538 2.063 ( -3.547 0.000 0.000) 3.547 2.090 ( -8.199 0.000 0.000) 8.199 2.159 ( -2.950 0.000 0.000) 2.950 2.159 ( -2.950 0.000 0.000) 2.950 2.170 ( -2.660 0.000 0.000) 2.660 2.178 ( -2.400 0.000 0.000) 2.400 2.218 ( 1.230 0.000 0.000) 1.230 2.245 ( -13.308 0.000 0.000) 13.308 2.246 ( -3.315 0.000 0.000) 3.315 2.246 ( -3.315 0.000 0.000) 3.315 2.253 ( 1.437 0.000 0.000) 1.437 2.285 ( -0.493 0.000 0.000) 0.493 2.294 ( -2.462 0.000 0.000) 2.462 2.294 ( -2.462 0.000 0.000) 2.462 2.338 ( 1.837 0.000 0.000) 1.837 2.338 ( 1.837 0.000 0.000) 1.837 2.356 ( -0.371 0.000 0.000) 0.371 2.361 ( -3.023 0.000 0.000) 3.023 2.419 ( -1.615 0.000 0.000) 1.615 2.424 ( 0.493 0.000 0.000) 0.493 2.426 ( 0.068 0.000 0.000) 0.068 2.426 ( 0.068 0.000 0.000) 0.068 2.458 ( -7.993 0.000 0.000) 7.993 2.462 ( 0.242 0.000 0.000) 0.242 2.478 ( 1.023 0.000 0.000) 1.023 2.478 ( 1.023 0.000 0.000) 1.023 2.502 ( -0.016 0.000 0.000) 0.016 2.502 ( -0.016 0.000 0.000) 0.016 2.534 ( 3.026 0.000 0.000) 3.026 2.585 ( 0.714 0.000 0.000) 0.714 2.595 ( 2.185 0.000 0.000) 2.185 2.595 ( 2.185 0.000 0.000) 2.185 2.616 ( -0.834 0.000 0.000) 0.834 2.616 ( -0.834 0.000 0.000) 0.834 2.659 ( 2.437 0.000 0.000) 2.437 2.675 ( 1.784 0.000 0.000) 1.784 2.687 ( -0.538 0.000 0.000) 0.538 2.691 ( 0.665 0.000 0.000) 0.665 2.691 ( 0.665 0.000 0.000) 0.665 2.693 ( 0.047 0.000 0.000) 0.047 2.764 ( 5.165 0.000 0.000) 5.165 2.788 ( 1.589 0.000 0.000) 1.589 2.791 ( 0.470 0.000 0.000) 0.470 2.791 ( 0.470 0.000 0.000) 0.470 2.914 ( -1.592 0.000 0.000) 1.592 2.915 ( 0.257 0.000 0.000) 0.257 2.915 ( 0.257 0.000 0.000) 0.257 3.003 ( 2.617 0.000 0.000) 2.617 3.021 ( -1.587 0.000 0.000) 1.587 3.021 ( -1.587 0.000 0.000) 1.587 3.035 ( -3.781 0.000 0.000) 3.781 3.062 ( 3.905 0.000 0.000) 3.905 3.062 ( 3.905 0.000 0.000) 3.905 3.098 ( 0.866 0.000 0.000) 0.866 3.098 ( 0.866 0.000 0.000) 0.866 3.101 ( 1.488 0.000 0.000) 1.488 3.107 ( -4.193 0.000 0.000) 4.193 3.127 ( 0.347 0.000 0.000) 0.347 3.176 ( -1.543 0.000 0.000) 1.543 3.188 ( 1.809 0.000 0.000) 1.809 3.188 ( 1.809 0.000 0.000) 1.809 3.206 ( -0.225 0.000 0.000) 0.225 3.296 ( -0.029 0.000 0.000) 0.029 3.355 ( -0.146 0.000 0.000) 0.146 3.358 ( 4.283 0.000 0.000) 4.283 3.391 ( 3.376 0.000 0.000) 3.376 3.391 ( 3.376 0.000 0.000) 3.376 3.428 ( -4.854 0.000 0.000) 4.854 3.462 ( 4.489 0.000 0.000) 4.489 3.473 ( 1.355 0.000 0.000) 1.355 3.473 ( 1.355 0.000 0.000) 1.355 3.499 ( 0.528 0.000 0.000) 0.528 3.527 ( 1.831 0.000 0.000) 1.831 3.627 ( -2.420 0.000 0.000) 2.420 3.627 ( -2.420 0.000 0.000) 2.420 3.647 ( 0.254 0.000 0.000) 0.254 3.657 ( -3.775 0.000 0.000) 3.775 3.657 ( -3.775 0.000 0.000) 3.775 3.665 ( 3.015 0.000 0.000) 3.015 3.713 ( -1.460 0.000 0.000) 1.460 3.721 ( 0.707 0.000 0.000) 0.707 3.726 ( -0.920 0.000 0.000) 0.920 3.726 ( -0.920 0.000 0.000) 0.920 3.765 ( -1.854 0.000 0.000) 1.854 3.796 ( 2.385 0.000 0.000) 2.385 3.796 ( 2.385 0.000 0.000) 2.385 3.815 ( -0.112 0.000 0.000) 0.112 3.856 ( 1.742 0.000 0.000) 1.742 3.859 ( 1.962 0.000 0.000) 1.962 3.970 ( -1.405 0.000 0.000) 1.405 3.970 ( -1.405 0.000 0.000) 1.405 3.978 ( -0.639 0.000 0.000) 0.639 4.037 ( -3.047 0.000 0.000) 3.047 4.086 ( -2.581 0.000 0.000) 2.581 4.086 ( -1.633 0.000 0.000) 1.633 4.142 ( -0.031 0.000 0.000) 0.031 4.142 ( -0.031 0.000 0.000) 0.031 4.197 ( 1.766 0.000 0.000) 1.766 4.197 ( 1.766 0.000 0.000) 1.766 4.217 ( 1.068 0.000 0.000) 1.068 4.268 ( 2.660 0.000 0.000) 2.660 4.304 ( 1.532 0.000 0.000) 1.532 4.380 ( -4.038 0.000 0.000) 4.038 4.390 ( -3.043 0.000 0.000) 3.043 4.390 ( -3.043 0.000 0.000) 3.043 4.598 ( -1.141 0.000 0.000) 1.141 4.598 ( -1.141 0.000 0.000) 1.141 4.622 ( 1.071 0.000 0.000) 1.071 4.643 ( 0.807 0.000 0.000) 0.807 4.645 ( 1.945 0.000 0.000) 1.945 4.645 ( 1.945 0.000 0.000) 1.945 4.688 ( 1.211 0.000 0.000) 1.211 4.688 ( 1.211 0.000 0.000) 1.211 4.703 ( -1.176 0.000 0.000) 1.176 4.705 ( -0.507 0.000 0.000) 0.507 4.710 ( -0.111 0.000 0.000) 0.111 4.710 ( -0.111 0.000 0.000) 0.111 4.737 ( -1.823 0.000 0.000) 1.823 4.737 ( -1.823 0.000 0.000) 1.823 4.753 ( 1.219 0.000 0.000) 1.219 4.812 ( 0.022 0.000 0.000) 0.022 4.938 ( 6.053 0.000 0.000) 6.053 5.217 ( -4.887 0.000 0.000) 4.887 8.231 ( -0.038 0.000 0.000) 0.038 8.231 ( -0.038 0.000 0.000) 0.038 8.253 ( 2.004 0.000 0.000) 2.004 8.351 ( -1.806 0.000 0.000) 1.806 8.370 ( 0.184 0.000 0.000) 0.184 8.378 ( -0.205 0.000 0.000) 0.205 8.541 ( 0.256 0.000 0.000) 0.256 8.542 ( 0.418 0.000 0.000) 0.418 8.556 ( -0.349 0.000 0.000) 0.349 8.560 ( -0.020 0.000 0.000) 0.020 8.560 ( -0.020 0.000 0.000) 0.020 8.564 ( -0.320 0.000 0.000) 0.320 8.575 ( 0.560 0.000 0.000) 0.560 8.597 ( -0.350 0.000 0.000) 0.350 8.599 ( -0.087 0.000 0.000) 0.087 8.604 ( -0.370 0.000 0.000) 0.370 10.245 ( 0.094 0.000 0.000) 0.094 10.245 ( 0.094 0.000 0.000) 0.094 10.273 ( 0.853 0.000 0.000) 0.853 10.313 ( -0.492 0.000 0.000) 0.492 10.329 ( -0.327 0.000 0.000) 0.327 10.332 ( -0.218 0.000 0.000) 0.218 10.792 ( -0.016 0.000 0.000) 0.016 10.792 ( -0.016 0.000 0.000) 0.016 10.793 ( 0.155 0.000 0.000) 0.155 10.795 ( 0.004 0.000 0.000) 0.004 10.795 ( 0.004 0.000 0.000) 0.004 10.800 ( -0.107 0.000 0.000) 0.107 10.882 ( 0.051 0.000 0.000) 0.051 10.882 ( 0.051 0.000 0.000) 0.051 10.884 ( 0.275 0.000 0.000) 0.275 10.894 ( -0.136 0.000 0.000) 0.136 10.897 ( 0.172 0.000 0.000) 0.172 10.897 ( 0.172 0.000 0.000) 0.172 10.907 ( -0.103 0.000 0.000) 0.103 10.907 ( -0.103 0.000 0.000) 0.103 10.913 ( 0.476 0.000 0.000) 0.476 10.920 ( -0.059 0.000 0.000) 0.059 10.920 ( -0.059 0.000 0.000) 0.059 10.936 ( -0.454 0.000 0.000) 0.454 14.378 ( 0.201 0.000 0.000) 0.201 14.385 ( -0.017 0.000 0.000) 0.017 14.385 ( 0.006 0.000 0.000) 0.006 14.385 ( -0.003 0.000 0.000) 0.003 14.389 ( -0.055 0.000 0.000) 0.055 14.390 ( -0.029 0.000 0.000) 0.029 14.392 ( 0.050 0.000 0.000) 0.050 14.395 ( -0.055 0.000 0.000) 0.055 ======================= Grid point 2 (3/10) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( 0.000 0.000 0.000) 0.000 0.785 ( 0.000 0.000 0.000) 0.000 0.802 ( -0.000 0.000 0.000) 0.000 0.802 ( -0.000 0.000 0.000) 0.000 1.474 ( 0.000 0.000 0.000) 0.000 1.474 ( 0.000 0.000 0.000) 0.000 1.574 ( -10.281 0.000 0.000) 10.281 1.574 ( 10.281 0.000 0.000) 10.281 1.598 ( 0.000 0.000 0.000) 0.000 1.598 ( 0.000 0.000 0.000) 0.000 1.634 ( -28.623 0.000 0.000) 28.623 1.634 ( 28.623 0.000 0.000) 28.623 1.669 ( -13.484 0.000 0.000) 13.484 1.669 ( 13.484 0.000 0.000) 13.484 1.816 ( -0.000 0.000 0.000) 0.000 1.816 ( -0.000 0.000 0.000) 0.000 1.894 ( 0.000 0.000 0.000) 0.000 1.894 ( 0.000 0.000 0.000) 0.000 1.915 ( -5.693 0.000 0.000) 5.693 1.915 ( 5.693 0.000 0.000) 5.693 2.020 ( -1.662 0.000 0.000) 1.662 2.020 ( 1.662 0.000 0.000) 1.662 2.083 ( -0.000 0.000 0.000) 0.000 2.083 ( -0.000 0.000 0.000) 0.000 2.110 ( 0.000 0.000 0.000) 0.000 2.110 ( 0.000 0.000 0.000) 0.000 2.150 ( -0.015 0.000 0.000) 0.015 2.150 ( 0.015 0.000 0.000) 0.015 2.166 ( 0.000 0.000 0.000) 0.000 2.166 ( 0.000 0.000 0.000) 0.000 2.253 ( 0.000 0.000 0.000) 0.000 2.253 ( 0.000 0.000 0.000) 0.000 2.272 ( -3.570 0.000 0.000) 3.570 2.272 ( 3.570 0.000 0.000) 3.570 2.297 ( -1.405 0.000 0.000) 1.405 2.297 ( 1.405 0.000 0.000) 1.405 2.354 ( -0.257 0.000 0.000) 0.257 2.354 ( 0.257 0.000 0.000) 0.257 2.366 ( 0.000 0.000 0.000) 0.000 2.366 ( 0.000 0.000 0.000) 0.000 2.431 ( -0.030 0.000 0.000) 0.030 2.431 ( 0.030 0.000 0.000) 0.030 2.434 ( 0.000 0.000 0.000) 0.000 2.434 ( 0.000 0.000 0.000) 0.000 2.474 ( 0.000 0.000 0.000) 0.000 2.474 ( 0.000 0.000 0.000) 0.000 2.506 ( -3.664 0.000 0.000) 3.664 2.506 ( 3.664 0.000 0.000) 3.664 2.523 ( 0.000 0.000 0.000) 0.000 2.523 ( 0.000 0.000 0.000) 0.000 2.583 ( 0.000 0.000 0.000) 0.000 2.583 ( 0.000 0.000 0.000) 0.000 2.629 ( 0.000 0.000 0.000) 0.000 2.629 ( 0.000 0.000 0.000) 0.000 2.631 ( -3.925 0.000 0.000) 3.925 2.631 ( 3.925 0.000 0.000) 3.925 2.690 ( -0.182 0.000 0.000) 0.182 2.690 ( 0.182 0.000 0.000) 0.182 2.747 ( 0.000 0.000 0.000) 0.000 2.747 ( 0.000 0.000 0.000) 0.000 2.767 ( -0.000 0.000 0.000) 0.000 2.767 ( -0.000 0.000 0.000) 0.000 2.787 ( -5.163 0.000 0.000) 5.163 2.787 ( 5.163 0.000 0.000) 5.163 2.845 ( -3.898 0.000 0.000) 3.898 2.845 ( 3.898 0.000 0.000) 3.898 2.927 ( 0.000 0.000 0.000) 0.000 2.927 ( 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 3.024 ( -1.997 0.000 0.000) 1.997 3.024 ( 1.997 0.000 0.000) 1.997 3.066 ( -0.407 0.000 0.000) 0.407 3.066 ( 0.407 0.000 0.000) 0.407 3.105 ( 0.000 0.000 0.000) 0.000 3.105 ( 0.000 0.000 0.000) 0.000 3.160 ( -0.930 0.000 0.000) 0.930 3.160 ( 0.930 0.000 0.000) 0.930 3.169 ( 0.000 0.000 0.000) 0.000 3.169 ( 0.000 0.000 0.000) 0.000 3.174 ( 0.000 0.000 0.000) 0.000 3.174 ( 0.000 0.000 0.000) 0.000 3.244 ( -4.811 0.000 0.000) 4.811 3.244 ( 4.811 0.000 0.000) 4.811 3.360 ( -1.260 0.000 0.000) 1.260 3.360 ( 1.260 0.000 0.000) 1.260 3.441 ( 0.000 0.000 0.000) 0.000 3.441 ( 0.000 0.000 0.000) 0.000 3.453 ( -4.034 0.000 0.000) 4.034 3.453 ( 4.034 0.000 0.000) 4.034 3.530 ( 0.000 0.000 0.000) 0.000 3.530 ( 0.000 0.000 0.000) 0.000 3.536 ( -1.514 0.000 0.000) 1.514 3.536 ( 1.514 0.000 0.000) 1.514 3.553 ( -0.000 0.000 0.000) 0.000 3.553 ( -0.000 0.000 0.000) 0.000 3.606 ( 0.000 0.000 0.000) 0.000 3.606 ( 0.000 0.000 0.000) 0.000 3.669 ( -1.157 0.000 0.000) 1.157 3.669 ( 1.157 0.000 0.000) 1.157 3.715 ( 0.000 0.000 0.000) 0.000 3.715 ( 0.000 0.000 0.000) 0.000 3.717 ( -2.132 0.000 0.000) 2.132 3.717 ( 2.132 0.000 0.000) 2.132 3.781 ( -3.306 0.000 0.000) 3.306 3.781 ( 3.306 0.000 0.000) 3.306 3.833 ( 0.000 0.000 0.000) 0.000 3.833 ( 0.000 0.000 0.000) 0.000 3.883 ( -0.218 0.000 0.000) 0.218 3.883 ( 0.218 0.000 0.000) 0.218 3.947 ( 0.000 0.000 0.000) 0.000 3.947 ( 0.000 0.000 0.000) 0.000 3.978 ( -1.562 0.000 0.000) 1.562 3.978 ( 1.562 0.000 0.000) 1.562 4.065 ( -0.406 0.000 0.000) 0.406 4.065 ( 0.406 0.000 0.000) 0.406 4.139 ( 0.000 0.000 0.000) 0.000 4.139 ( 0.000 0.000 0.000) 0.000 4.227 ( 0.000 0.000 0.000) 0.000 4.227 ( 0.000 0.000 0.000) 0.000 4.256 ( -2.725 0.000 0.000) 2.725 4.256 ( 2.725 0.000 0.000) 2.725 4.331 ( -1.093 0.000 0.000) 1.093 4.331 ( 1.093 0.000 0.000) 1.093 4.347 ( 0.000 0.000 0.000) 0.000 4.347 ( 0.000 0.000 0.000) 0.000 4.584 ( 0.000 0.000 0.000) 0.000 4.584 ( 0.000 0.000 0.000) 0.000 4.655 ( -0.631 0.000 0.000) 0.631 4.655 ( 0.631 0.000 0.000) 0.631 4.687 ( 0.000 0.000 0.000) 0.000 4.687 ( 0.000 0.000 0.000) 0.000 4.688 ( -0.370 0.000 0.000) 0.370 4.688 ( 0.370 0.000 0.000) 0.370 4.689 ( 0.000 0.000 0.000) 0.000 4.689 ( 0.000 0.000 0.000) 0.000 4.707 ( 0.000 0.000 0.000) 0.000 4.707 ( 0.000 0.000 0.000) 0.000 4.712 ( -0.000 0.000 0.000) 0.000 4.712 ( -0.000 0.000 0.000) 0.000 4.784 ( -1.819 0.000 0.000) 1.819 4.784 ( 1.819 0.000 0.000) 1.819 5.086 ( -7.666 0.000 0.000) 7.666 5.086 ( 7.666 0.000 0.000) 7.666 8.231 ( 0.000 0.000 0.000) 0.000 8.231 ( 0.000 0.000 0.000) 0.000 8.303 ( -2.764 0.000 0.000) 2.764 8.303 ( 2.764 0.000 0.000) 2.764 8.374 ( -0.208 0.000 0.000) 0.208 8.374 ( 0.208 0.000 0.000) 0.208 8.547 ( -0.300 0.000 0.000) 0.300 8.547 ( 0.300 0.000 0.000) 0.300 8.555 ( -0.534 0.000 0.000) 0.534 8.555 ( 0.534 0.000 0.000) 0.534 8.560 ( 0.000 0.000 0.000) 0.000 8.560 ( 0.000 0.000 0.000) 0.000 8.587 ( -0.607 0.000 0.000) 0.607 8.587 ( 0.607 0.000 0.000) 0.607 8.599 ( -0.102 0.000 0.000) 0.102 8.599 ( 0.102 0.000 0.000) 0.102 10.247 ( 0.000 0.000 0.000) 0.000 10.247 ( 0.000 0.000 0.000) 0.000 10.295 ( -1.164 0.000 0.000) 1.164 10.295 ( 1.164 0.000 0.000) 1.164 10.328 ( -0.137 0.000 0.000) 0.137 10.328 ( 0.137 0.000 0.000) 0.137 10.791 ( 0.000 0.000 0.000) 0.000 10.791 ( 0.000 0.000 0.000) 0.000 10.795 ( 0.000 0.000 0.000) 0.000 10.795 ( 0.000 0.000 0.000) 0.000 10.797 ( -0.178 0.000 0.000) 0.178 10.797 ( 0.178 0.000 0.000) 0.178 10.882 ( 0.000 0.000 0.000) 0.000 10.882 ( 0.000 0.000 0.000) 0.000 10.890 ( -0.294 0.000 0.000) 0.294 10.890 ( 0.294 0.000 0.000) 0.294 10.900 ( 0.000 0.000 0.000) 0.000 10.900 ( 0.000 0.000 0.000) 0.000 10.904 ( 0.000 0.000 0.000) 0.000 10.904 ( 0.000 0.000 0.000) 0.000 10.919 ( 0.000 0.000 0.000) 0.000 10.919 ( 0.000 0.000 0.000) 0.000 10.925 ( -0.660 0.000 0.000) 0.660 10.925 ( 0.660 0.000 0.000) 0.660 14.382 ( -0.212 0.000 0.000) 0.212 14.382 ( 0.212 0.000 0.000) 0.212 14.385 ( 0.000 0.000 0.000) 0.000 14.385 ( 0.000 0.000 0.000) 0.000 14.389 ( -0.028 0.000 0.000) 0.028 14.389 ( 0.028 0.000 0.000) 0.028 14.394 ( -0.080 0.000 0.000) 0.080 14.394 ( 0.080 0.000 0.000) 0.080 ======================= Grid point 6 (4/10) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( 14.953 14.953 0.000) 21.147 0.788 ( 18.376 18.376 0.000) 25.988 1.067 ( 23.481 23.481 0.000) 33.207 1.111 ( 1.020 1.020 0.000) 1.443 1.116 ( 1.978 1.978 0.000) 2.798 1.283 ( 4.132 4.132 0.000) 5.843 1.344 ( 3.900 3.900 0.000) 5.516 1.431 ( 7.454 7.454 0.000) 10.541 1.476 ( 8.588 8.588 0.000) 12.146 1.644 ( -0.837 -0.837 0.000) 1.184 1.663 ( -0.090 -0.090 0.000) 0.128 1.711 ( -5.448 -5.448 0.000) 7.705 1.747 ( -0.283 -0.283 0.000) 0.401 1.814 ( 1.384 1.384 0.000) 1.958 1.836 ( 0.978 0.978 0.000) 1.383 1.881 ( -1.348 -1.348 0.000) 1.907 1.883 ( -0.998 -0.998 0.000) 1.411 1.938 ( -5.019 -5.019 0.000) 7.098 1.938 ( 1.899 1.899 0.000) 2.685 1.974 ( -4.650 -4.650 0.000) 6.575 2.041 ( -3.330 -3.330 0.000) 4.710 2.056 ( -3.563 -3.563 0.000) 5.038 2.071 ( -1.067 -1.067 0.000) 1.509 2.111 ( -4.763 -4.763 0.000) 6.736 2.115 ( -5.043 -5.043 0.000) 7.132 2.155 ( -0.467 -0.467 0.000) 0.660 2.158 ( -3.461 -3.461 0.000) 4.894 2.184 ( -1.564 -1.564 0.000) 2.212 2.187 ( -4.082 -4.082 0.000) 5.773 2.214 ( -0.917 -0.917 0.000) 1.297 2.228 ( -1.252 -1.252 0.000) 1.771 2.255 ( 0.731 0.731 0.000) 1.033 2.293 ( -1.639 -1.639 0.000) 2.318 2.296 ( -3.205 -3.205 0.000) 4.532 2.325 ( 0.084 0.084 0.000) 0.119 2.344 ( -0.097 -0.097 0.000) 0.137 2.345 ( -1.619 -1.619 0.000) 2.290 2.349 ( 0.134 0.134 0.000) 0.190 2.365 ( -2.586 -2.586 0.000) 3.656 2.401 ( 0.568 0.568 0.000) 0.803 2.403 ( -0.293 -0.293 0.000) 0.415 2.421 ( -0.524 -0.524 0.000) 0.741 2.433 ( -1.335 -1.335 0.000) 1.888 2.451 ( -0.153 -0.153 0.000) 0.217 2.466 ( -0.492 -0.492 0.000) 0.696 2.478 ( -1.454 -1.454 0.000) 2.056 2.496 ( 0.974 0.974 0.000) 1.377 2.500 ( -0.752 -0.752 0.000) 1.063 2.525 ( 1.399 1.399 0.000) 1.979 2.550 ( -1.393 -1.393 0.000) 1.970 2.552 ( 0.832 0.832 0.000) 1.176 2.567 ( 0.578 0.578 0.000) 0.817 2.581 ( 1.755 1.755 0.000) 2.481 2.582 ( -0.672 -0.672 0.000) 0.950 2.625 ( 0.300 0.300 0.000) 0.424 2.630 ( 1.421 1.421 0.000) 2.010 2.659 ( -1.323 -1.323 0.000) 1.872 2.667 ( 0.502 0.502 0.000) 0.709 2.687 ( -0.361 -0.361 0.000) 0.511 2.714 ( 0.417 0.417 0.000) 0.590 2.726 ( 2.346 2.346 0.000) 3.318 2.769 ( -0.424 -0.424 0.000) 0.600 2.783 ( 0.599 0.599 0.000) 0.847 2.823 ( 3.315 3.315 0.000) 4.688 2.824 ( 1.598 1.598 0.000) 2.259 2.891 ( -2.814 -2.814 0.000) 3.980 2.911 ( 0.422 0.422 0.000) 0.596 2.934 ( -0.753 -0.753 0.000) 1.065 2.969 ( -3.774 -3.774 0.000) 5.337 3.007 ( 0.227 0.227 0.000) 0.321 3.018 ( -0.558 -0.558 0.000) 0.790 3.023 ( -2.968 -2.968 0.000) 4.197 3.041 ( -0.320 -0.320 0.000) 0.453 3.066 ( 1.431 1.431 0.000) 2.024 3.076 ( 0.256 0.256 0.000) 0.362 3.102 ( 2.260 2.260 0.000) 3.197 3.138 ( 3.705 3.705 0.000) 5.239 3.141 ( 2.776 2.776 0.000) 3.926 3.155 ( 2.692 2.692 0.000) 3.807 3.178 ( -0.534 -0.534 0.000) 0.755 3.182 ( -0.232 -0.232 0.000) 0.328 3.253 ( 1.958 1.958 0.000) 2.769 3.266 ( 0.070 0.070 0.000) 0.099 3.294 ( 1.833 1.833 0.000) 2.592 3.325 ( -2.594 -2.594 0.000) 3.669 3.381 ( 1.629 1.629 0.000) 2.304 3.391 ( 1.073 1.073 0.000) 1.517 3.424 ( -0.784 -0.784 0.000) 1.108 3.431 ( 2.673 2.673 0.000) 3.781 3.472 ( 0.813 0.813 0.000) 1.150 3.488 ( 2.350 2.350 0.000) 3.323 3.497 ( -0.550 -0.550 0.000) 0.777 3.501 ( 2.082 2.082 0.000) 2.944 3.509 ( 0.165 0.165 0.000) 0.233 3.617 ( -1.453 -1.453 0.000) 2.054 3.630 ( -0.101 -0.101 0.000) 0.143 3.638 ( -0.209 -0.209 0.000) 0.296 3.654 ( -1.220 -1.220 0.000) 1.725 3.666 ( -1.472 -1.472 0.000) 2.082 3.672 ( 0.348 0.348 0.000) 0.492 3.696 ( -0.006 -0.006 0.000) 0.009 3.709 ( -0.555 -0.555 0.000) 0.785 3.720 ( -0.387 -0.387 0.000) 0.548 3.753 ( 0.788 0.788 0.000) 1.115 3.766 ( -0.483 -0.483 0.000) 0.683 3.773 ( 0.008 0.008 0.000) 0.011 3.800 ( 1.289 1.289 0.000) 1.823 3.832 ( 0.477 0.477 0.000) 0.675 3.860 ( 0.477 0.477 0.000) 0.674 3.864 ( 1.014 1.014 0.000) 1.434 3.950 ( -1.846 -1.846 0.000) 2.610 3.955 ( -1.564 -1.564 0.000) 2.211 3.968 ( -0.899 -0.899 0.000) 1.271 4.008 ( -2.464 -2.464 0.000) 3.484 4.061 ( -2.144 -2.144 0.000) 3.032 4.068 ( -1.463 -1.463 0.000) 2.070 4.122 ( -0.379 -0.379 0.000) 0.536 4.159 ( 0.904 0.904 0.000) 1.279 4.168 ( -0.413 -0.413 0.000) 0.584 4.203 ( 0.756 0.756 0.000) 1.069 4.249 ( -0.600 -0.600 0.000) 0.849 4.260 ( 0.994 0.994 0.000) 1.406 4.337 ( -3.362 -3.362 0.000) 4.755 4.361 ( 3.248 3.248 0.000) 4.594 4.387 ( -0.075 -0.075 0.000) 0.106 4.412 ( 1.215 1.215 0.000) 1.718 4.588 ( -0.779 -0.779 0.000) 1.101 4.600 ( 0.078 0.078 0.000) 0.111 4.620 ( 0.060 0.060 0.000) 0.085 4.641 ( 0.565 0.565 0.000) 0.800 4.658 ( 1.228 1.228 0.000) 1.737 4.661 ( 0.307 0.307 0.000) 0.434 4.687 ( -0.237 -0.237 0.000) 0.336 4.691 ( 0.356 0.356 0.000) 0.503 4.706 ( -0.066 -0.066 0.000) 0.093 4.707 ( 0.149 0.149 0.000) 0.211 4.713 ( 0.169 0.169 0.000) 0.238 4.716 ( -1.000 -1.000 0.000) 1.415 4.724 ( 1.092 1.092 0.000) 1.544 4.726 ( 0.559 0.559 0.000) 0.791 4.787 ( 0.316 0.316 0.000) 0.446 4.838 ( 0.730 0.730 0.000) 1.032 4.912 ( 0.360 0.360 0.000) 0.509 5.136 ( -5.956 -5.956 0.000) 8.423 8.231 ( -0.038 -0.038 0.000) 0.053 8.252 ( 0.980 0.980 0.000) 1.386 8.253 ( 1.019 1.019 0.000) 1.441 8.349 ( -0.910 -0.910 0.000) 1.287 8.356 ( -0.900 -0.900 0.000) 1.273 8.375 ( -0.048 -0.048 0.000) 0.068 8.543 ( 0.218 0.218 0.000) 0.309 8.545 ( 0.308 0.308 0.000) 0.436 8.554 ( -0.146 -0.146 0.000) 0.207 8.558 ( -0.078 -0.078 0.000) 0.110 8.560 ( -0.017 -0.017 0.000) 0.024 8.569 ( 0.046 0.046 0.000) 0.065 8.575 ( 0.216 0.216 0.000) 0.306 8.595 ( -0.262 -0.262 0.000) 0.371 8.596 ( -0.233 -0.233 0.000) 0.329 8.600 ( -0.376 -0.376 0.000) 0.532 10.247 ( 0.127 0.127 0.000) 0.179 10.257 ( 0.576 0.576 0.000) 0.814 10.272 ( 0.388 0.388 0.000) 0.549 10.310 ( -0.375 -0.375 0.000) 0.531 10.323 ( -0.515 -0.515 0.000) 0.728 10.329 ( -0.199 -0.199 0.000) 0.281 10.791 ( -0.022 -0.022 0.000) 0.031 10.793 ( 0.024 0.024 0.000) 0.035 10.793 ( 0.066 0.066 0.000) 0.094 10.795 ( 0.038 0.038 0.000) 0.054 10.796 ( 0.045 0.045 0.000) 0.063 10.799 ( -0.086 -0.086 0.000) 0.121 10.884 ( 0.146 0.146 0.000) 0.206 10.884 ( 0.110 0.110 0.000) 0.155 10.885 ( 0.182 0.182 0.000) 0.257 10.893 ( -0.052 -0.052 0.000) 0.073 10.897 ( 0.039 0.039 0.000) 0.054 10.899 ( 0.136 0.136 0.000) 0.192 10.906 ( -0.104 -0.104 0.000) 0.147 10.909 ( 0.047 0.047 0.000) 0.066 10.912 ( -0.047 -0.047 0.000) 0.067 10.919 ( 0.068 0.068 0.000) 0.096 10.921 ( 0.032 0.032 0.000) 0.046 10.937 ( -0.154 -0.154 0.000) 0.217 14.380 ( 0.170 0.170 0.000) 0.241 14.385 ( 0.002 0.002 0.000) 0.002 14.385 ( 0.007 0.007 0.000) 0.010 14.385 ( 0.018 0.018 0.000) 0.025 14.389 ( -0.039 -0.039 0.000) 0.055 14.389 ( -0.032 -0.032 0.000) 0.046 14.392 ( 0.024 0.024 0.000) 0.034 14.394 ( -0.049 -0.049 0.000) 0.069 ======================= Grid point 7 (5/10) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( -0.000 10.916 0.000) 10.916 0.929 ( 0.000 11.291 0.000) 11.291 1.045 ( 0.000 20.636 0.000) 20.636 1.046 ( -0.000 19.202 0.000) 19.202 1.391 ( 0.000 -7.921 0.000) 7.921 1.467 ( 0.000 -9.380 0.000) 9.380 1.532 ( 0.000 4.414 0.000) 4.414 1.541 ( 0.000 -2.110 0.000) 2.110 1.601 ( -0.000 -1.977 0.000) 1.977 1.642 ( 0.000 3.585 0.000) 3.585 1.676 ( -0.000 3.855 0.000) 3.855 1.678 ( 0.000 0.201 0.000) 0.201 1.694 ( 0.000 4.824 0.000) 4.824 1.732 ( -0.000 4.449 0.000) 4.449 1.790 ( 0.000 -1.589 0.000) 1.589 1.828 ( 0.000 -0.902 0.000) 0.902 1.867 ( -0.000 0.183 0.000) 0.183 1.916 ( 0.000 1.072 0.000) 1.072 1.920 ( 0.000 1.754 0.000) 1.754 1.962 ( -0.000 0.760 0.000) 0.760 1.974 ( 0.000 3.308 0.000) 3.308 2.002 ( 0.000 -0.616 0.000) 0.616 2.009 ( -0.000 -5.151 0.000) 5.151 2.070 ( 0.000 -5.080 0.000) 5.080 2.085 ( 0.000 0.108 0.000) 0.108 2.089 ( -0.000 -7.665 0.000) 7.665 2.122 ( 0.000 0.647 0.000) 0.647 2.149 ( 0.000 -0.973 0.000) 0.973 2.157 ( 0.000 -1.228 0.000) 1.228 2.174 ( 0.000 1.138 0.000) 1.138 2.200 ( 0.000 -3.788 0.000) 3.788 2.221 ( 0.000 0.665 0.000) 0.665 2.274 ( 0.000 -3.353 0.000) 3.353 2.280 ( 0.000 -0.070 0.000) 0.070 2.281 ( -0.000 0.626 0.000) 0.626 2.312 ( 0.000 -0.959 0.000) 0.959 2.332 ( 0.000 -0.484 0.000) 0.484 2.364 ( 0.000 -2.254 0.000) 2.254 2.383 ( 0.000 -4.242 0.000) 4.242 2.395 ( 0.000 2.837 0.000) 2.837 2.397 ( -0.000 -1.578 0.000) 1.578 2.407 ( 0.000 -1.852 0.000) 1.852 2.414 ( 0.000 -1.754 0.000) 1.754 2.439 ( 0.000 -1.844 0.000) 1.844 2.482 ( 0.000 2.591 0.000) 2.591 2.490 ( 0.000 2.918 0.000) 2.918 2.497 ( 0.000 0.970 0.000) 0.970 2.498 ( 0.000 1.468 0.000) 1.468 2.508 ( 0.000 -1.355 0.000) 1.355 2.548 ( 0.000 1.427 0.000) 1.427 2.568 ( 0.000 2.819 0.000) 2.819 2.587 ( 0.000 -5.429 0.000) 5.429 2.588 ( -0.000 -0.960 0.000) 0.960 2.625 ( 0.000 0.890 0.000) 0.890 2.629 ( 0.000 -1.080 0.000) 1.080 2.659 ( 0.000 -0.273 0.000) 0.273 2.666 ( 0.000 -1.625 0.000) 1.625 2.691 ( 0.000 -0.409 0.000) 0.409 2.714 ( 0.000 -1.619 0.000) 1.619 2.728 ( 0.000 -0.415 0.000) 0.415 2.728 ( -0.000 -3.167 0.000) 3.167 2.735 ( -0.000 0.080 0.000) 0.080 2.794 ( 0.000 2.322 0.000) 2.322 2.828 ( 0.000 -4.204 0.000) 4.204 2.857 ( 0.000 -0.295 0.000) 0.295 2.867 ( -0.000 -0.071 0.000) 0.071 2.890 ( 0.000 1.942 0.000) 1.942 2.922 ( 0.000 -0.759 0.000) 0.759 2.945 ( 0.000 -3.402 0.000) 3.402 2.971 ( 0.000 -0.281 0.000) 0.281 2.985 ( 0.000 2.469 0.000) 2.469 3.023 ( 0.000 -0.043 0.000) 0.043 3.047 ( 0.000 -0.172 0.000) 0.172 3.081 ( 0.000 -0.103 0.000) 0.103 3.102 ( 0.000 0.328 0.000) 0.328 3.140 ( 0.000 0.390 0.000) 0.390 3.149 ( 0.000 -0.595 0.000) 0.595 3.160 ( 0.000 1.677 0.000) 1.677 3.190 ( 0.000 1.410 0.000) 1.410 3.202 ( 0.000 3.436 0.000) 3.436 3.228 ( 0.000 1.873 0.000) 1.873 3.234 ( 0.000 1.763 0.000) 1.763 3.248 ( 0.000 2.710 0.000) 2.710 3.274 ( 0.000 2.105 0.000) 2.105 3.361 ( 0.000 -0.013 0.000) 0.013 3.373 ( 0.000 0.195 0.000) 0.195 3.406 ( 0.000 -0.863 0.000) 0.863 3.420 ( 0.000 -1.294 0.000) 1.294 3.453 ( 0.000 2.371 0.000) 2.371 3.480 ( 0.000 -2.568 0.000) 2.568 3.494 ( -0.000 -1.042 0.000) 1.042 3.509 ( 0.000 2.493 0.000) 2.493 3.563 ( 0.000 0.887 0.000) 0.887 3.564 ( -0.000 1.135 0.000) 1.135 3.577 ( 0.000 1.449 0.000) 1.449 3.595 ( -0.000 2.033 0.000) 2.033 3.611 ( 0.000 0.763 0.000) 0.763 3.629 ( 0.000 2.023 0.000) 2.023 3.648 ( 0.000 -1.626 0.000) 1.626 3.671 ( 0.000 0.310 0.000) 0.310 3.701 ( -0.000 -1.474 0.000) 1.474 3.702 ( 0.000 -0.690 0.000) 0.690 3.715 ( 0.000 -1.598 0.000) 1.598 3.751 ( 0.000 2.545 0.000) 2.545 3.760 ( 0.000 -1.629 0.000) 1.629 3.801 ( 0.000 1.860 0.000) 1.860 3.824 ( 0.000 -0.017 0.000) 0.017 3.835 ( 0.000 -0.032 0.000) 0.032 3.866 ( 0.000 -1.628 0.000) 1.628 3.885 ( 0.000 0.728 0.000) 0.728 3.921 ( 0.000 -2.192 0.000) 2.192 3.931 ( 0.000 -2.750 0.000) 2.750 3.952 ( 0.000 -0.726 0.000) 0.726 3.975 ( 0.000 -0.817 0.000) 0.817 4.033 ( 0.000 -2.883 0.000) 2.883 4.047 ( 0.000 -1.273 0.000) 1.273 4.123 ( 0.000 -1.254 0.000) 1.254 4.165 ( 0.000 -1.490 0.000) 1.490 4.168 ( 0.000 2.548 0.000) 2.548 4.224 ( 0.000 -0.590 0.000) 0.590 4.254 ( 0.000 -2.637 0.000) 2.637 4.264 ( -0.000 -1.115 0.000) 1.115 4.277 ( 0.000 -0.267 0.000) 0.267 4.388 ( 0.000 4.037 0.000) 4.037 4.395 ( 0.000 4.425 0.000) 4.425 4.426 ( 0.000 3.271 0.000) 3.271 4.578 ( 0.000 -0.439 0.000) 0.439 4.601 ( 0.000 0.785 0.000) 0.785 4.636 ( 0.000 -1.935 0.000) 1.935 4.642 ( 0.000 -1.056 0.000) 1.056 4.661 ( 0.000 -0.492 0.000) 0.492 4.674 ( 0.000 -1.227 0.000) 1.227 4.687 ( 0.000 0.513 0.000) 0.513 4.689 ( 0.000 0.066 0.000) 0.066 4.698 ( -0.000 0.424 0.000) 0.424 4.710 ( 0.000 0.440 0.000) 0.440 4.711 ( 0.000 0.580 0.000) 0.580 4.713 ( -0.000 0.316 0.000) 0.316 4.739 ( 0.000 2.745 0.000) 2.745 4.748 ( 0.000 3.772 0.000) 3.772 4.788 ( 0.000 0.245 0.000) 0.245 4.800 ( 0.000 1.019 0.000) 1.019 5.002 ( 0.000 -6.888 0.000) 6.888 5.015 ( -0.000 -6.181 0.000) 6.181 8.230 ( 0.000 -0.037 0.000) 0.037 8.252 ( 0.000 2.037 0.000) 2.037 8.303 ( 0.000 -0.008 0.000) 0.008 8.303 ( -0.000 0.029 0.000) 0.029 8.354 ( 0.000 -1.958 0.000) 1.958 8.375 ( 0.000 0.042 0.000) 0.042 8.548 ( -0.186 0.053 0.000) 0.193 8.548 ( 0.186 0.053 0.000) 0.193 8.555 ( -0.000 0.127 0.000) 0.127 8.556 ( 0.000 0.128 0.000) 0.128 8.560 ( 0.000 -0.013 0.000) 0.013 8.566 ( 0.000 0.411 0.000) 0.411 8.583 ( -0.000 -0.296 0.000) 0.296 8.587 ( 0.000 -0.028 0.000) 0.028 8.594 ( -0.080 -0.407 0.000) 0.415 8.594 ( 0.080 -0.395 0.000) 0.403 10.249 ( 0.000 0.159 0.000) 0.159 10.260 ( 0.000 1.178 0.000) 1.178 10.291 ( 0.000 -0.245 0.000) 0.245 10.294 ( -0.000 -0.105 0.000) 0.105 10.319 ( 0.000 -0.864 0.000) 0.864 10.326 ( 0.000 -0.122 0.000) 0.122 10.791 ( 0.000 -0.025 0.000) 0.025 10.792 ( 0.000 0.095 0.000) 0.095 10.795 ( 0.000 0.006 0.000) 0.006 10.796 ( -0.004 -0.042 0.000) 0.043 10.796 ( 0.004 0.065 0.000) 0.065 10.797 ( -0.000 0.013 0.000) 0.013 10.884 ( 0.000 0.167 0.000) 0.167 10.886 ( 0.000 0.356 0.000) 0.356 10.888 ( 0.000 -0.137 0.000) 0.137 10.892 ( 0.000 0.204 0.000) 0.204 10.899 ( 0.000 -0.125 0.000) 0.125 10.902 ( 0.000 0.127 0.000) 0.127 10.903 ( 0.000 -0.108 0.000) 0.108 10.906 ( 0.000 0.034 0.000) 0.034 10.912 ( 0.000 -0.396 0.000) 0.396 10.920 ( 0.000 0.152 0.000) 0.152 10.924 ( 0.000 -0.015 0.000) 0.015 10.932 ( 0.000 0.263 0.000) 0.263 14.383 ( 0.000 0.072 0.000) 0.072 14.384 ( 0.000 0.116 0.000) 0.116 14.385 ( 0.000 0.008 0.000) 0.008 14.385 ( 0.000 0.031 0.000) 0.031 14.389 ( 0.000 -0.049 0.000) 0.049 14.389 ( 0.000 -0.024 0.000) 0.024 14.393 ( -0.065 -0.025 0.000) 0.069 14.393 ( 0.065 -0.025 0.000) 0.069 ======================= Grid point 14 (6/10) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( -0.000 -0.000 0.000) 0.000 1.171 ( 0.000 0.000 0.000) 0.000 1.195 ( 0.000 0.000 0.000) 0.000 1.195 ( 0.000 0.000 0.000) 0.000 1.401 ( -0.000 -0.000 0.000) 0.000 1.443 ( -0.000 -0.000 0.000) 0.000 1.443 ( -0.000 -0.000 0.000) 0.000 1.444 ( 0.000 0.000 0.000) 0.000 1.608 ( 0.000 0.000 0.000) 0.000 1.608 ( 0.000 0.000 0.000) 0.000 1.712 ( 0.000 0.000 0.000) 0.000 1.749 ( 0.000 0.000 0.000) 0.000 1.780 ( 0.000 0.000 0.000) 0.000 1.798 ( -0.000 -0.000 0.000) 0.000 1.798 ( 0.000 0.000 0.000) 0.000 1.890 ( -0.000 -0.000 0.000) 0.000 1.890 ( 0.000 0.000 0.000) 0.000 1.893 ( 0.000 0.000 0.000) 0.000 1.896 ( -0.000 -0.000 0.000) 0.000 1.948 ( 0.000 0.000 0.000) 0.000 1.948 ( 0.000 0.000 0.000) 0.000 1.974 ( 0.000 0.000 0.000) 0.000 1.977 ( 0.000 0.000 0.000) 0.000 1.990 ( 0.000 0.000 0.000) 0.000 2.082 ( 0.000 0.000 0.000) 0.000 2.102 ( 0.000 0.000 0.000) 0.000 2.113 ( -0.000 -0.000 0.000) 0.000 2.113 ( 0.000 0.000 0.000) 0.000 2.151 ( 0.000 0.000 0.000) 0.000 2.175 ( -0.000 -0.000 0.000) 0.000 2.184 ( 0.000 0.000 0.000) 0.000 2.199 ( 0.000 0.000 0.000) 0.000 2.199 ( 0.000 0.000 0.000) 0.000 2.277 ( 0.000 0.000 0.000) 0.000 2.308 ( 0.000 0.000 0.000) 0.000 2.309 ( 0.000 0.000 0.000) 0.000 2.348 ( 0.000 0.000 0.000) 0.000 2.348 ( 0.000 0.000 0.000) 0.000 2.350 ( 0.000 0.000 0.000) 0.000 2.350 ( 0.000 0.000 0.000) 0.000 2.362 ( 0.000 0.000 0.000) 0.000 2.372 ( 0.000 0.000 0.000) 0.000 2.422 ( -0.000 -0.000 0.000) 0.000 2.422 ( 0.000 0.000 0.000) 0.000 2.432 ( 0.000 0.000 0.000) 0.000 2.461 ( 0.000 0.000 0.000) 0.000 2.514 ( 0.000 0.000 0.000) 0.000 2.514 ( 0.000 0.000 0.000) 0.000 2.541 ( 0.000 0.000 0.000) 0.000 2.558 ( -0.000 -0.000 0.000) 0.000 2.578 ( 0.000 0.000 0.000) 0.000 2.578 ( 0.000 0.000 0.000) 0.000 2.586 ( -0.000 -0.000 0.000) 0.000 2.609 ( 0.000 0.000 0.000) 0.000 2.654 ( -0.000 -0.000 0.000) 0.000 2.654 ( -0.000 -0.000 0.000) 0.000 2.660 ( 0.000 0.000 0.000) 0.000 2.670 ( 0.000 0.000 0.000) 0.000 2.718 ( -0.000 -0.000 0.000) 0.000 2.719 ( 0.000 0.000 0.000) 0.000 2.723 ( 0.000 0.000 0.000) 0.000 2.723 ( 0.000 0.000 0.000) 0.000 2.802 ( 0.000 0.000 0.000) 0.000 2.802 ( 0.000 0.000 0.000) 0.000 2.848 ( 0.000 0.000 0.000) 0.000 2.861 ( 0.000 0.000 0.000) 0.000 2.861 ( 0.000 0.000 0.000) 0.000 2.930 ( 0.000 0.000 0.000) 0.000 2.956 ( 0.000 0.000 0.000) 0.000 2.958 ( 0.000 0.000 0.000) 0.000 3.021 ( 0.000 0.000 0.000) 0.000 3.021 ( 0.000 0.000 0.000) 0.000 3.041 ( -0.000 -0.000 0.000) 0.000 3.076 ( 0.000 0.000 0.000) 0.000 3.119 ( -0.000 -0.000 0.000) 0.000 3.119 ( 0.000 0.000 0.000) 0.000 3.152 ( 0.000 0.000 0.000) 0.000 3.172 ( 0.000 0.000 0.000) 0.000 3.195 ( 0.000 0.000 0.000) 0.000 3.195 ( 0.000 0.000 0.000) 0.000 3.284 ( 0.000 0.000 0.000) 0.000 3.284 ( 0.000 0.000 0.000) 0.000 3.286 ( 0.000 0.000 0.000) 0.000 3.307 ( 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 3.380 ( 0.000 0.000 0.000) 0.000 3.390 ( 0.000 0.000 0.000) 0.000 3.442 ( 0.000 0.000 0.000) 0.000 3.514 ( -0.000 -0.000 0.000) 0.000 3.514 ( -0.000 -0.000 0.000) 0.000 3.514 ( 0.000 0.000 0.000) 0.000 3.565 ( 0.000 0.000 0.000) 0.000 3.588 ( 0.000 0.000 0.000) 0.000 3.606 ( 0.000 0.000 0.000) 0.000 3.614 ( 0.000 0.000 0.000) 0.000 3.614 ( 0.000 0.000 0.000) 0.000 3.652 ( -0.000 -0.000 0.000) 0.000 3.652 ( 0.000 0.000 0.000) 0.000 3.657 ( 0.000 0.000 0.000) 0.000 3.662 ( -0.000 -0.000 0.000) 0.000 3.662 ( 0.000 0.000 0.000) 0.000 3.730 ( 0.000 0.000 0.000) 0.000 3.730 ( 0.000 0.000 0.000) 0.000 3.779 ( 0.000 0.000 0.000) 0.000 3.830 ( -0.000 -0.000 0.000) 0.000 3.834 ( 0.000 0.000 0.000) 0.000 3.834 ( 0.000 0.000 0.000) 0.000 3.836 ( -0.000 -0.000 0.000) 0.000 3.884 ( 0.000 0.000 0.000) 0.000 3.894 ( 0.000 0.000 0.000) 0.000 3.916 ( 0.000 0.000 0.000) 0.000 3.946 ( -0.000 -0.000 0.000) 0.000 3.946 ( 0.000 0.000 0.000) 0.000 3.992 ( 0.000 0.000 0.000) 0.000 4.032 ( 0.000 0.000 0.000) 0.000 4.107 ( 0.000 0.000 0.000) 0.000 4.168 ( 0.000 0.000 0.000) 0.000 4.205 ( 0.000 0.000 0.000) 0.000 4.205 ( 0.000 0.000 0.000) 0.000 4.238 ( 0.000 0.000 0.000) 0.000 4.253 ( 0.000 0.000 0.000) 0.000 4.253 ( 0.000 0.000 0.000) 0.000 4.445 ( 0.000 0.000 0.000) 0.000 4.447 ( 0.000 0.000 0.000) 0.000 4.459 ( 0.000 0.000 0.000) 0.000 4.573 ( 0.000 0.000 0.000) 0.000 4.605 ( 0.000 0.000 0.000) 0.000 4.605 ( 0.000 0.000 0.000) 0.000 4.628 ( 0.000 0.000 0.000) 0.000 4.657 ( 0.000 0.000 0.000) 0.000 4.657 ( 0.000 0.000 0.000) 0.000 4.695 ( 0.000 0.000 0.000) 0.000 4.699 ( 0.000 0.000 0.000) 0.000 4.699 ( 0.000 0.000 0.000) 0.000 4.713 ( 0.000 0.000 0.000) 0.000 4.719 ( 0.000 0.000 0.000) 0.000 4.719 ( 0.000 0.000 0.000) 0.000 4.775 ( 0.000 0.000 0.000) 0.000 4.790 ( 0.000 0.000 0.000) 0.000 4.816 ( 0.000 0.000 0.000) 0.000 4.836 ( -0.000 -0.000 0.000) 0.000 4.903 ( 0.000 0.000 0.000) 0.000 4.903 ( 0.000 0.000 0.000) 0.000 8.230 ( 0.000 0.000 0.000) 0.000 8.300 ( 0.000 0.000 0.000) 0.000 8.303 ( 0.000 0.000 0.000) 0.000 8.303 ( 0.000 0.000 0.000) 0.000 8.307 ( 0.000 0.000 0.000) 0.000 8.375 ( 0.000 0.000 0.000) 0.000 8.548 ( 0.000 0.000 0.000) 0.000 8.548 ( 0.000 0.000 0.000) 0.000 8.558 ( 0.000 0.000 0.000) 0.000 8.558 ( 0.000 0.000 0.000) 0.000 8.560 ( 0.000 0.000 0.000) 0.000 8.570 ( 0.000 0.000 0.000) 0.000 8.582 ( -0.000 -0.000 0.000) 0.000 8.586 ( 0.000 0.000 0.000) 0.000 8.586 ( 0.000 0.000 0.000) 0.000 8.589 ( 0.000 0.000 0.000) 0.000 10.251 ( 0.000 0.000 0.000) 0.000 10.282 ( 0.000 0.000 0.000) 0.000 10.288 ( -0.000 -0.000 0.000) 0.000 10.288 ( 0.000 0.000 0.000) 0.000 10.304 ( -0.000 -0.000 0.000) 0.000 10.325 ( 0.000 0.000 0.000) 0.000 10.791 ( 0.000 0.000 0.000) 0.000 10.794 ( 0.000 0.000 0.000) 0.000 10.795 ( 0.000 0.000 0.000) 0.000 10.795 ( 0.000 0.000 0.000) 0.000 10.797 ( 0.000 0.000 0.000) 0.000 10.797 ( 0.000 0.000 0.000) 0.000 10.886 ( 0.000 0.000 0.000) 0.000 10.886 ( 0.000 0.000 0.000) 0.000 10.891 ( 0.000 0.000 0.000) 0.000 10.897 ( -0.000 -0.000 0.000) 0.000 10.897 ( 0.000 0.000 0.000) 0.000 10.900 ( 0.000 0.000 0.000) 0.000 10.904 ( 0.000 0.000 0.000) 0.000 10.904 ( 0.000 0.000 0.000) 0.000 10.908 ( 0.000 0.000 0.000) 0.000 10.924 ( 0.000 0.000 0.000) 0.000 10.924 ( 0.000 0.000 0.000) 0.000 10.933 ( 0.000 0.000 0.000) 0.000 14.384 ( 0.000 0.000 0.000) 0.000 14.385 ( 0.000 0.000 0.000) 0.000 14.386 ( 0.000 0.000 0.000) 0.000 14.386 ( 0.000 0.000 0.000) 0.000 14.387 ( 0.000 0.000 0.000) 0.000 14.388 ( 0.000 0.000 0.000) 0.000 14.393 ( 0.000 0.000 0.000) 0.000 14.393 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 31 (7/10) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 10 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 13.518 13.518 13.518) 23.414 0.885 ( 13.518 13.518 13.518) 23.414 1.189 ( 4.013 4.013 4.013) 6.950 1.189 ( 4.013 4.013 4.013) 6.950 1.229 ( 16.572 16.572 16.572) 28.704 1.382 ( 4.620 4.620 4.620) 8.002 1.384 ( 6.921 6.921 6.921) 11.987 1.471 ( 3.211 3.211 3.211) 5.562 1.471 ( 3.211 3.211 3.211) 5.562 1.651 ( -0.531 -0.531 -0.531) 0.919 1.651 ( -0.531 -0.531 -0.531) 0.919 1.736 ( -1.196 -1.196 -1.196) 2.071 1.743 ( -1.276 -1.276 -1.276) 2.211 1.766 ( -1.884 -1.884 -1.884) 3.263 1.766 ( -1.884 -1.884 -1.884) 3.263 1.889 ( -4.382 -4.382 -4.382) 7.589 1.889 ( -4.382 -4.382 -4.382) 7.589 1.906 ( 1.903 1.903 1.903) 3.295 1.958 ( -3.663 -3.663 -3.663) 6.345 1.966 ( 2.066 2.066 2.066) 3.578 1.966 ( 2.066 2.066 2.066) 3.578 2.023 ( -3.068 -3.068 -3.068) 5.314 2.023 ( -3.068 -3.068 -3.068) 5.314 2.065 ( -2.668 -2.668 -2.668) 4.621 2.103 ( -2.891 -2.891 -2.891) 5.007 2.114 ( -1.760 -1.760 -1.760) 3.048 2.114 ( -1.760 -1.760 -1.760) 3.048 2.196 ( -2.664 -2.664 -2.664) 4.614 2.196 ( -2.664 -2.664 -2.664) 4.614 2.234 ( 0.281 0.281 0.281) 0.487 2.234 ( 0.281 0.281 0.281) 0.487 2.269 ( -0.619 -0.619 -0.619) 1.073 2.269 ( -0.619 -0.619 -0.619) 1.073 2.299 ( -0.699 -0.699 -0.699) 1.211 2.311 ( 0.442 0.442 0.442) 0.765 2.341 ( -0.188 -0.188 -0.188) 0.326 2.341 ( -0.188 -0.188 -0.188) 0.326 2.373 ( -0.567 -0.567 -0.567) 0.982 2.373 ( -0.567 -0.567 -0.567) 0.982 2.379 ( -0.050 -0.050 -0.050) 0.086 2.412 ( 0.805 0.805 0.805) 1.394 2.443 ( -0.535 -0.535 -0.535) 0.927 2.443 ( -0.535 -0.535 -0.535) 0.927 2.455 ( 0.322 0.322 0.322) 0.558 2.473 ( 0.095 0.095 0.095) 0.165 2.473 ( 0.095 0.095 0.095) 0.165 2.499 ( -1.023 -1.023 -1.023) 1.772 2.499 ( -1.023 -1.023 -1.023) 1.772 2.518 ( 1.149 1.149 1.149) 1.989 2.523 ( -3.260 -3.260 -3.260) 5.647 2.562 ( 0.212 0.212 0.212) 0.367 2.562 ( 0.212 0.212 0.212) 0.367 2.567 ( 1.505 1.505 1.505) 2.607 2.599 ( 0.276 0.276 0.276) 0.478 2.599 ( 0.276 0.276 0.276) 0.478 2.645 ( 0.983 0.983 0.983) 1.702 2.645 ( 0.983 0.983 0.983) 1.702 2.679 ( -1.094 -1.094 -1.094) 1.895 2.679 ( -1.094 -1.094 -1.094) 1.895 2.704 ( 0.923 0.923 0.923) 1.599 2.708 ( 0.324 0.324 0.324) 0.561 2.767 ( 0.015 0.015 0.015) 0.026 2.767 ( 0.015 0.015 0.015) 0.026 2.809 ( -0.338 -0.338 -0.338) 0.585 2.837 ( 1.368 1.368 1.368) 2.370 2.883 ( -1.818 -1.818 -1.818) 3.150 2.883 ( -1.818 -1.818 -1.818) 3.150 2.937 ( -1.249 -1.249 -1.249) 2.164 2.958 ( -2.439 -2.439 -2.439) 4.225 2.958 ( -2.439 -2.439 -2.439) 4.225 3.016 ( -1.010 -1.010 -1.010) 1.750 3.016 ( 0.808 0.808 0.808) 1.400 3.043 ( -0.385 -0.385 -0.385) 0.666 3.043 ( -0.385 -0.385 -0.385) 0.666 3.099 ( 0.112 0.112 0.112) 0.194 3.140 ( 1.422 1.422 1.422) 2.463 3.140 ( 1.422 1.422 1.422) 2.463 3.157 ( 3.200 3.200 3.200) 5.543 3.157 ( 3.200 3.200 3.200) 5.543 3.204 ( -1.838 -1.838 -1.838) 3.184 3.230 ( 0.477 0.477 0.477) 0.826 3.230 ( 0.477 0.477 0.477) 0.826 3.287 ( 0.743 0.743 0.743) 1.287 3.287 ( 0.743 0.743 0.743) 1.287 3.322 ( -2.113 -2.113 -2.113) 3.660 3.399 ( 1.641 1.641 1.641) 2.843 3.412 ( 0.429 0.429 0.429) 0.744 3.412 ( 0.429 0.429 0.429) 0.744 3.443 ( 2.101 2.101 2.101) 3.639 3.475 ( -0.573 -0.573 -0.573) 0.992 3.475 ( -0.573 -0.573 -0.573) 0.992 3.503 ( 1.238 1.238 1.238) 2.145 3.517 ( 1.963 1.963 1.963) 3.400 3.517 ( 1.963 1.963 1.963) 3.400 3.615 ( -0.739 -0.739 -0.739) 1.280 3.640 ( 0.439 0.439 0.439) 0.760 3.640 ( 0.439 0.439 0.439) 0.760 3.655 ( -0.858 -0.858 -0.858) 1.486 3.672 ( -0.661 -0.661 -0.661) 1.144 3.696 ( 0.086 0.086 0.086) 0.149 3.696 ( 0.086 0.086 0.086) 0.149 3.712 ( -0.201 -0.201 -0.201) 0.349 3.712 ( -0.201 -0.201 -0.201) 0.349 3.735 ( -0.107 -0.107 -0.107) 0.185 3.775 ( -0.581 -0.581 -0.581) 1.007 3.775 ( -0.581 -0.581 -0.581) 1.007 3.797 ( 1.563 1.563 1.563) 2.708 3.828 ( 0.251 0.251 0.251) 0.434 3.867 ( 0.683 0.683 0.683) 1.183 3.867 ( 0.683 0.683 0.683) 1.183 3.938 ( -1.242 -1.242 -1.242) 2.151 3.938 ( -1.242 -1.242 -1.242) 2.151 3.950 ( -1.328 -1.328 -1.328) 2.301 3.993 ( -1.849 -1.849 -1.849) 3.202 4.069 ( -0.673 -0.673 -0.673) 1.165 4.069 ( -0.673 -0.673 -0.673) 1.165 4.070 ( -0.580 -0.580 -0.580) 1.005 4.156 ( -0.994 -0.994 -0.994) 1.722 4.156 ( -0.994 -0.994 -0.994) 1.722 4.184 ( 0.391 0.391 0.391) 0.677 4.303 ( 1.610 1.610 1.610) 2.789 4.303 ( 1.610 1.610 1.610) 2.789 4.322 ( -1.321 -1.321 -1.321) 2.287 4.373 ( 1.577 1.577 1.577) 2.731 4.392 ( 0.164 0.164 0.164) 0.284 4.392 ( 0.164 0.164 0.164) 0.284 4.601 ( 0.471 0.471 0.471) 0.816 4.601 ( 0.471 0.471 0.471) 0.816 4.620 ( -0.295 -0.295 -0.295) 0.511 4.652 ( 0.561 0.561 0.561) 0.972 4.655 ( 0.244 0.244 0.244) 0.423 4.655 ( 0.244 0.244 0.244) 0.423 4.688 ( -0.172 -0.172 -0.172) 0.298 4.688 ( -0.172 -0.172 -0.172) 0.298 4.711 ( -0.043 -0.043 -0.043) 0.075 4.711 ( -0.043 -0.043 -0.043) 0.075 4.716 ( 0.164 0.164 0.164) 0.283 4.730 ( 1.317 1.317 1.317) 2.282 4.730 ( 1.317 1.317 1.317) 2.282 4.731 ( -0.058 -0.058 -0.058) 0.101 4.815 ( -0.243 -0.243 -0.243) 0.421 4.815 ( -0.243 -0.243 -0.243) 0.421 4.881 ( -1.223 -1.223 -1.223) 2.119 5.066 ( -5.691 -5.691 -5.691) 9.856 8.252 ( 0.653 0.653 0.653) 1.131 8.252 ( 0.671 0.671 0.671) 1.162 8.252 ( 0.671 0.671 0.671) 1.162 8.351 ( -0.573 -0.573 -0.573) 0.992 8.351 ( -0.573 -0.573 -0.573) 0.992 8.359 ( -0.740 -0.740 -0.740) 1.282 8.547 ( 0.251 0.251 0.251) 0.435 8.547 ( 0.251 0.251 0.251) 0.435 8.555 ( -0.045 -0.045 -0.045) 0.078 8.555 ( -0.045 -0.045 -0.045) 0.078 8.564 ( 0.100 0.100 0.100) 0.173 8.572 ( 0.046 0.046 0.046) 0.079 8.572 ( 0.046 0.046 0.046) 0.079 8.592 ( -0.279 -0.279 -0.279) 0.483 8.592 ( -0.279 -0.279 -0.279) 0.483 8.595 ( -0.377 -0.377 -0.377) 0.652 10.259 ( 0.439 0.439 0.439) 0.760 10.259 ( 0.439 0.439 0.439) 0.760 10.271 ( 0.230 0.230 0.230) 0.399 10.309 ( -0.251 -0.251 -0.251) 0.435 10.320 ( -0.434 -0.434 -0.434) 0.752 10.320 ( -0.434 -0.434 -0.434) 0.752 10.792 ( 0.017 0.017 0.017) 0.029 10.792 ( 0.017 0.017 0.017) 0.029 10.793 ( 0.042 0.042 0.042) 0.072 10.796 ( 0.036 0.036 0.036) 0.062 10.796 ( 0.036 0.036 0.036) 0.062 10.798 ( -0.068 -0.068 -0.068) 0.117 10.886 ( 0.150 0.150 0.150) 0.260 10.886 ( 0.150 0.150 0.150) 0.260 10.888 ( 0.260 0.260 0.260) 0.451 10.893 ( -0.057 -0.057 -0.057) 0.099 10.893 ( -0.057 -0.057 -0.057) 0.099 10.904 ( 0.244 0.244 0.244) 0.423 10.906 ( -0.084 -0.084 -0.084) 0.145 10.906 ( -0.084 -0.084 -0.084) 0.145 10.916 ( 0.207 0.207 0.207) 0.358 10.919 ( -0.039 -0.039 -0.039) 0.068 10.919 ( -0.039 -0.039 -0.039) 0.068 10.935 ( -0.221 -0.221 -0.221) 0.382 14.381 ( 0.145 0.145 0.145) 0.252 14.385 ( 0.014 0.014 0.014) 0.025 14.385 ( 0.014 0.014 0.014) 0.025 14.386 ( 0.025 0.025 0.025) 0.044 14.389 ( -0.031 -0.031 -0.031) 0.054 14.389 ( -0.031 -0.031 -0.031) 0.054 14.392 ( 0.013 0.013 0.013) 0.023 14.394 ( -0.040 -0.040 -0.040) 0.070 ======================= Grid point 32 (8/10) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( -9.758 11.603 11.603) 19.091 1.084 ( 9.758 11.603 11.603) 19.091 1.166 ( -9.766 12.739 12.739) 20.493 1.166 ( 9.766 12.739 12.739) 20.493 1.448 ( -2.776 -0.749 -0.749) 2.972 1.448 ( 2.776 -0.749 -0.749) 2.972 1.540 ( -5.956 0.405 0.405) 5.984 1.540 ( 5.956 0.405 0.405) 5.984 1.648 ( -5.067 0.175 0.175) 5.073 1.648 ( 5.067 0.175 0.175) 5.073 1.684 ( -12.609 -0.233 -0.233) 12.614 1.684 ( 12.609 -0.233 -0.233) 12.614 1.689 ( -4.719 0.776 0.776) 4.845 1.689 ( 4.719 0.776 0.776) 4.845 1.790 ( -1.504 -3.812 -3.812) 5.597 1.790 ( 1.504 -3.812 -3.812) 5.597 1.849 ( -9.544 1.551 1.551) 9.793 1.849 ( 9.544 1.551 1.551) 9.793 1.940 ( -0.125 -0.466 -0.466) 0.671 1.940 ( 0.125 -0.466 -0.466) 0.671 1.988 ( -1.187 -1.734 -1.734) 2.724 1.988 ( 1.187 -1.734 -1.734) 2.724 2.042 ( -3.417 0.758 0.758) 3.581 2.042 ( 3.417 0.758 0.758) 3.581 2.060 ( -2.370 -1.550 -1.550) 3.228 2.060 ( 2.370 -1.550 -1.550) 3.228 2.143 ( -0.638 -1.410 -1.410) 2.093 2.143 ( 0.638 -1.410 -1.410) 2.093 2.163 ( -0.014 1.845 1.845) 2.609 2.163 ( 0.014 1.845 1.845) 2.609 2.223 ( -0.018 0.761 0.761) 1.077 2.223 ( 0.018 0.761 0.761) 1.077 2.275 ( -1.242 -0.568 -0.568) 1.479 2.275 ( 1.242 -0.568 -0.568) 1.479 2.320 ( -0.978 0.581 0.581) 1.277 2.320 ( 0.978 0.581 0.581) 1.277 2.348 ( -3.756 -0.748 -0.748) 3.902 2.348 ( 3.756 -0.748 -0.748) 3.902 2.385 ( -0.044 0.447 0.447) 0.634 2.385 ( 0.044 0.447 0.447) 0.634 2.407 ( -0.689 -0.837 -0.837) 1.370 2.407 ( 0.689 -0.837 -0.837) 1.370 2.423 ( -0.394 -0.622 -0.622) 0.964 2.423 ( 0.394 -0.622 -0.622) 0.964 2.486 ( -2.925 2.057 2.057) 4.125 2.486 ( 2.925 2.057 2.057) 4.125 2.511 ( -0.664 0.191 0.191) 0.716 2.511 ( 0.664 0.191 0.191) 0.716 2.525 ( -0.206 -0.331 -0.331) 0.511 2.525 ( 0.206 -0.331 -0.331) 0.511 2.573 ( -1.147 0.279 0.279) 1.213 2.573 ( 1.147 0.279 0.279) 1.213 2.603 ( -1.253 -0.558 -0.558) 1.481 2.603 ( 1.253 -0.558 -0.558) 1.481 2.614 ( -1.794 -2.013 -2.013) 3.366 2.614 ( 1.794 -2.013 -2.013) 3.366 2.658 ( -1.195 -1.064 -1.064) 1.921 2.658 ( 1.195 -1.064 -1.064) 1.921 2.709 ( -0.031 -1.076 -1.076) 1.522 2.709 ( 0.031 -1.076 -1.076) 1.522 2.750 ( -3.380 -0.215 -0.215) 3.393 2.750 ( 3.380 -0.215 -0.215) 3.393 2.802 ( -0.003 -1.778 -1.778) 2.514 2.802 ( 0.003 -1.778 -1.778) 2.514 2.832 ( -0.672 -2.086 -2.086) 3.026 2.832 ( 0.672 -2.086 -2.086) 3.026 2.877 ( -1.953 -0.115 -0.115) 1.960 2.877 ( 1.953 -0.115 -0.115) 1.960 2.941 ( -0.096 -2.324 -2.324) 3.288 2.941 ( 0.096 -2.324 -2.324) 3.288 3.009 ( -1.091 1.338 1.338) 2.184 3.009 ( 1.091 1.338 1.338) 2.184 3.049 ( -0.216 -0.782 -0.782) 1.126 3.049 ( 0.216 -0.782 -0.782) 1.126 3.112 ( -1.692 -0.473 -0.473) 1.819 3.112 ( 1.692 -0.473 -0.473) 1.819 3.184 ( -0.031 -0.160 -0.160) 0.228 3.184 ( 0.031 -0.160 -0.160) 0.228 3.211 ( -0.160 1.506 1.506) 2.136 3.211 ( 0.160 1.506 1.506) 2.136 3.228 ( -1.397 1.108 1.108) 2.099 3.228 ( 1.397 1.108 1.108) 2.099 3.271 ( -0.019 0.419 0.419) 0.592 3.271 ( 0.019 0.419 0.419) 0.592 3.350 ( -3.513 -1.176 -1.176) 3.887 3.350 ( 3.513 -1.176 -1.176) 3.887 3.431 ( -0.673 -0.024 -0.024) 0.674 3.431 ( 0.673 -0.024 -0.024) 0.674 3.467 ( -0.452 0.817 0.817) 1.240 3.467 ( 0.452 0.817 0.817) 1.240 3.506 ( -0.002 2.104 2.104) 2.975 3.506 ( 0.002 2.104 2.104) 2.975 3.575 ( -3.604 0.736 0.736) 3.751 3.575 ( 3.604 0.736 0.736) 3.751 3.610 ( -3.473 1.600 1.600) 4.145 3.610 ( 3.473 1.600 1.600) 4.145 3.623 ( -0.809 0.223 0.223) 0.868 3.623 ( 0.809 0.223 0.223) 0.868 3.662 ( -0.537 0.457 0.457) 0.840 3.662 ( 0.537 0.457 0.457) 0.840 3.708 ( -0.613 -0.507 -0.507) 0.943 3.708 ( 0.613 -0.507 -0.507) 0.943 3.724 ( -1.475 -0.717 -0.717) 1.790 3.724 ( 1.475 -0.717 -0.717) 1.790 3.775 ( -0.068 -1.300 -1.300) 1.839 3.775 ( 0.068 -1.300 -1.300) 1.839 3.829 ( -0.638 0.732 0.732) 1.216 3.829 ( 0.638 0.732 0.732) 1.216 3.879 ( -0.153 0.473 0.473) 0.686 3.879 ( 0.153 0.473 0.473) 0.686 3.921 ( -0.090 -0.829 -0.829) 1.176 3.921 ( 0.090 -0.829 -0.829) 1.176 3.948 ( -1.526 -1.074 -1.074) 2.152 3.948 ( 1.526 -1.074 -1.074) 2.152 4.046 ( -0.412 0.198 0.198) 0.499 4.046 ( 0.412 0.198 0.198) 0.499 4.113 ( -2.472 -0.853 -0.853) 2.751 4.113 ( 2.472 -0.853 -0.853) 2.751 4.178 ( -1.469 -1.552 -1.552) 2.641 4.178 ( 1.469 -1.552 -1.552) 2.641 4.292 ( -0.009 1.836 1.836) 2.596 4.292 ( 0.009 1.836 1.836) 2.596 4.355 ( -0.733 1.236 1.236) 1.896 4.355 ( 0.733 1.236 1.236) 1.896 4.412 ( -0.003 0.216 0.216) 0.305 4.412 ( 0.003 0.216 0.216) 0.305 4.601 ( -0.166 0.887 0.887) 1.266 4.601 ( 0.166 0.887 0.887) 1.266 4.639 ( -1.580 -0.093 -0.093) 1.586 4.639 ( 1.580 -0.093 -0.093) 1.586 4.671 ( -0.034 -0.139 -0.139) 0.200 4.671 ( 0.034 -0.139 -0.139) 0.200 4.684 ( -0.127 -0.062 -0.062) 0.155 4.684 ( 0.127 -0.062 -0.062) 0.155 4.704 ( -0.172 0.084 0.084) 0.209 4.704 ( 0.172 0.084 0.084) 0.209 4.720 ( -0.188 0.466 0.466) 0.686 4.720 ( 0.188 0.466 0.466) 0.686 4.750 ( -0.163 1.353 1.353) 1.920 4.750 ( 0.163 1.353 1.353) 1.920 4.795 ( -0.886 0.094 0.094) 0.896 4.795 ( 0.886 0.094 0.094) 0.896 4.947 ( -5.722 -5.277 -5.277) 9.404 4.947 ( 5.722 -5.277 -5.277) 9.404 8.252 ( -0.000 1.017 1.017) 1.439 8.252 ( 0.000 1.017 1.017) 1.439 8.303 ( -2.811 0.013 0.013) 2.811 8.303 ( 2.811 0.013 0.013) 2.811 8.354 ( -0.025 -0.973 -0.973) 1.376 8.354 ( 0.025 -0.973 -0.973) 1.376 8.550 ( -0.135 0.191 0.191) 0.301 8.550 ( 0.135 0.191 0.191) 0.301 8.555 ( -0.157 0.060 0.060) 0.179 8.555 ( 0.157 0.060 0.060) 0.179 8.565 ( -0.138 0.190 0.190) 0.302 8.565 ( 0.138 0.190 0.190) 0.302 8.582 ( -0.564 -0.224 -0.224) 0.646 8.582 ( 0.564 -0.224 -0.224) 0.646 8.590 ( -0.065 -0.390 -0.390) 0.556 8.590 ( 0.065 -0.390 -0.390) 0.556 10.261 ( -0.027 0.622 0.622) 0.880 10.261 ( 0.027 0.622 0.622) 0.880 10.291 ( -1.293 -0.095 -0.095) 1.300 10.291 ( 1.293 -0.095 -0.095) 1.300 10.316 ( -0.038 -0.540 -0.540) 0.765 10.316 ( 0.038 -0.540 -0.540) 0.765 10.792 ( -0.002 0.051 0.051) 0.072 10.792 ( 0.002 0.051 0.051) 0.072 10.796 ( -0.106 -0.005 -0.005) 0.106 10.796 ( 0.106 -0.005 -0.005) 0.106 10.797 ( -0.041 0.005 0.005) 0.041 10.797 ( 0.041 0.005 0.005) 0.041 10.888 ( -0.002 0.188 0.188) 0.266 10.888 ( 0.002 0.188 0.188) 0.266 10.891 ( -0.013 0.081 0.081) 0.115 10.891 ( 0.013 0.081 0.081) 0.115 10.899 ( -0.395 -0.018 -0.018) 0.396 10.899 ( 0.395 -0.018 -0.018) 0.396 10.907 ( -0.000 0.104 0.104) 0.147 10.907 ( 0.000 0.104 0.104) 0.147 10.915 ( -0.000 0.016 0.016) 0.023 10.915 ( 0.000 0.016 0.016) 0.023 10.928 ( -0.471 -0.131 -0.131) 0.506 10.928 ( 0.471 -0.131 -0.131) 0.506 14.384 ( -0.115 0.079 0.079) 0.160 14.384 ( 0.115 0.079 0.079) 0.160 14.386 ( -0.016 0.030 0.030) 0.046 14.386 ( 0.016 0.030 0.030) 0.046 14.388 ( -0.011 -0.031 -0.031) 0.045 14.388 ( 0.011 -0.031 -0.031) 0.045 14.393 ( -0.054 -0.019 -0.019) 0.060 14.393 ( 0.054 -0.019 -0.019) 0.060 ======================= Grid point 39 (9/10) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( 0.000 0.000 12.643) 12.643 1.294 ( 0.000 0.000 8.772) 8.772 1.294 ( 0.000 0.000 8.772) 8.772 1.313 ( 0.000 0.000 13.374) 13.374 1.456 ( -0.000 -0.000 4.665) 4.665 1.459 ( 0.000 0.000 1.436) 1.436 1.459 ( 0.000 0.000 1.436) 1.436 1.476 ( 0.000 0.000 3.195) 3.195 1.628 ( -0.000 -0.000 0.468) 0.468 1.628 ( 0.000 0.000 0.468) 0.468 1.651 ( 0.000 0.000 -5.471) 5.471 1.721 ( -0.000 -0.000 -3.201) 3.201 1.742 ( 0.000 0.000 -10.144) 10.144 1.742 ( 0.000 0.000 -10.144) 10.144 1.753 ( 0.000 0.000 -1.497) 1.497 1.785 ( 0.000 0.000 -6.514) 6.514 1.852 ( 0.000 0.000 4.688) 4.688 1.852 ( 0.000 0.000 4.688) 4.688 1.920 ( 0.000 0.000 1.057) 1.057 1.950 ( 0.000 0.000 -4.756) 4.756 1.975 ( 0.000 0.000 -4.511) 4.511 1.980 ( -0.000 -0.000 3.340) 3.340 1.980 ( 0.000 0.000 3.340) 3.340 2.006 ( 0.000 0.000 3.878) 3.878 2.042 ( 0.000 0.000 -0.377) 0.377 2.106 ( 0.000 0.000 -4.958) 4.958 2.147 ( 0.000 0.000 2.079) 2.079 2.147 ( 0.000 0.000 2.079) 2.079 2.166 ( -0.000 -0.000 -0.420) 0.420 2.181 ( 0.000 0.000 6.383) 6.383 2.231 ( 0.000 0.000 0.390) 0.390 2.264 ( 0.000 0.000 0.661) 0.661 2.264 ( 0.000 0.000 0.661) 0.661 2.278 ( 0.000 0.000 4.248) 4.248 2.304 ( 0.000 0.000 2.445) 2.445 2.334 ( 0.000 0.000 -1.813) 1.813 2.334 ( 0.000 0.000 -1.813) 1.813 2.344 ( -0.000 -0.000 0.879) 0.879 2.349 ( 0.000 0.000 1.124) 1.124 2.349 ( 0.000 0.000 1.124) 1.124 2.401 ( 0.000 0.000 1.451) 1.451 2.412 ( 0.000 0.000 -0.051) 0.051 2.427 ( 0.000 0.000 2.274) 2.274 2.427 ( 0.000 0.000 2.274) 2.274 2.430 ( -0.000 -0.000 2.193) 2.193 2.505 ( 0.000 0.000 2.760) 2.760 2.506 ( 0.000 0.000 0.708) 0.708 2.506 ( 0.000 0.000 0.708) 0.708 2.535 ( 0.000 0.000 -0.465) 0.465 2.569 ( -0.000 -0.000 -2.520) 2.520 2.569 ( 0.000 0.000 -0.342) 0.342 2.569 ( 0.000 0.000 -0.342) 0.342 2.582 ( 0.000 0.000 0.640) 0.640 2.590 ( 0.000 0.000 1.404) 1.404 2.603 ( 0.000 0.000 -0.808) 0.808 2.638 ( -0.000 -0.000 -1.859) 1.859 2.638 ( 0.000 0.000 -1.859) 1.859 2.648 ( 0.000 0.000 -0.438) 0.438 2.678 ( 0.000 0.000 -3.541) 3.541 2.714 ( 0.000 0.000 -3.139) 3.139 2.714 ( 0.000 0.000 -3.139) 3.139 2.757 ( 0.000 0.000 -3.063) 3.063 2.757 ( 0.000 0.000 -3.063) 3.063 2.790 ( 0.000 0.000 -2.550) 2.550 2.821 ( 0.000 0.000 -3.138) 3.138 2.853 ( -0.000 -0.000 -0.163) 0.163 2.853 ( 0.000 0.000 -0.163) 0.163 2.860 ( 0.000 0.000 -0.528) 0.528 2.887 ( 0.000 0.000 -3.514) 3.514 2.963 ( 0.000 0.000 -6.002) 6.002 3.016 ( 0.000 0.000 -1.617) 1.617 3.016 ( 0.000 0.000 -1.617) 1.617 3.018 ( 0.000 0.000 3.499) 3.499 3.101 ( 0.000 0.000 1.754) 1.754 3.104 ( -0.000 -0.000 -0.014) 0.014 3.104 ( -0.000 -0.000 -0.014) 0.014 3.119 ( 0.000 0.000 -1.597) 1.597 3.204 ( -0.000 -0.000 1.834) 1.834 3.221 ( 0.000 0.000 2.294) 2.294 3.221 ( 0.000 0.000 2.294) 2.294 3.234 ( 0.000 0.000 -3.189) 3.189 3.269 ( 0.000 0.000 -0.977) 0.977 3.269 ( 0.000 0.000 -0.977) 0.977 3.293 ( 0.000 0.000 -1.461) 1.461 3.346 ( 0.000 0.000 -2.215) 2.215 3.346 ( 0.000 0.000 -2.215) 2.215 3.386 ( 0.000 0.000 -1.111) 1.111 3.409 ( 0.000 0.000 -4.823) 4.823 3.468 ( 0.000 0.000 6.650) 6.650 3.526 ( 0.000 0.000 4.293) 4.293 3.554 ( 0.000 0.000 3.107) 3.107 3.554 ( 0.000 0.000 3.107) 3.107 3.576 ( -0.000 -0.000 1.232) 1.232 3.605 ( 0.000 0.000 0.613) 0.613 3.617 ( 0.000 0.000 0.200) 0.200 3.617 ( 0.000 0.000 0.200) 0.200 3.627 ( 0.000 0.000 1.609) 1.609 3.652 ( 0.000 0.000 0.626) 0.626 3.652 ( 0.000 0.000 0.626) 0.626 3.658 ( -0.000 -0.000 0.521) 0.521 3.685 ( 0.000 0.000 0.909) 0.909 3.685 ( 0.000 0.000 0.909) 0.909 3.713 ( 0.000 0.000 -1.182) 1.182 3.713 ( 0.000 0.000 -1.182) 1.182 3.723 ( 0.000 0.000 -4.446) 4.446 3.792 ( 0.000 0.000 -4.670) 4.670 3.847 ( 0.000 0.000 0.770) 0.770 3.847 ( 0.000 0.000 0.770) 0.770 3.864 ( 0.000 0.000 2.503) 2.503 3.903 ( 0.000 0.000 0.371) 0.371 3.910 ( 0.000 0.000 0.777) 0.777 3.919 ( 0.000 0.000 0.639) 0.639 3.927 ( -0.000 -0.000 -1.448) 1.448 3.927 ( 0.000 0.000 -1.448) 1.448 4.026 ( 0.000 0.000 3.673) 3.673 4.050 ( 0.000 0.000 1.835) 1.835 4.120 ( 0.000 0.000 0.759) 0.759 4.142 ( 0.000 0.000 -3.207) 3.207 4.142 ( 0.000 0.000 -3.207) 3.207 4.153 ( -0.000 -0.000 -1.519) 1.519 4.287 ( 0.000 0.000 4.249) 4.249 4.326 ( 0.000 0.000 3.871) 3.871 4.326 ( 0.000 0.000 3.871) 3.871 4.399 ( 0.000 0.000 -3.340) 3.340 4.417 ( 0.000 0.000 -2.439) 2.439 4.432 ( 0.000 0.000 -2.607) 2.607 4.609 ( 0.000 0.000 2.516) 2.516 4.623 ( 0.000 0.000 1.798) 1.798 4.623 ( 0.000 0.000 1.798) 1.798 4.642 ( 0.000 0.000 1.199) 1.199 4.667 ( 0.000 0.000 0.661) 0.661 4.667 ( 0.000 0.000 0.661) 0.661 4.676 ( 0.000 0.000 -0.881) 0.881 4.694 ( 0.000 0.000 -0.798) 0.798 4.694 ( 0.000 0.000 -0.798) 0.798 4.714 ( 0.000 0.000 -1.622) 1.622 4.724 ( 0.000 0.000 0.849) 0.849 4.724 ( 0.000 0.000 0.849) 0.849 4.776 ( 0.000 0.000 0.217) 0.217 4.790 ( 0.000 0.000 -0.516) 0.516 4.790 ( 0.000 0.000 0.024) 0.024 4.829 ( 0.000 0.000 -1.556) 1.556 4.856 ( 0.000 0.000 -3.995) 3.995 4.856 ( 0.000 0.000 -3.995) 3.995 8.252 ( 0.000 0.000 2.075) 2.075 8.301 ( 0.000 0.000 0.082) 0.082 8.303 ( -0.000 -0.000 0.033) 0.033 8.303 ( 0.000 0.000 0.033) 0.033 8.306 ( 0.000 0.000 -0.109) 0.109 8.355 ( 0.000 0.000 -1.991) 1.991 8.552 ( 0.000 0.000 0.348) 0.348 8.552 ( 0.000 0.000 0.348) 0.348 8.558 ( 0.000 0.000 -0.015) 0.015 8.558 ( 0.000 0.000 -0.015) 0.015 8.564 ( 0.000 0.000 0.406) 0.406 8.571 ( 0.000 0.000 0.105) 0.105 8.579 ( -0.000 -0.000 -0.221) 0.221 8.581 ( 0.000 0.000 -0.445) 0.445 8.581 ( 0.000 0.000 -0.445) 0.445 8.585 ( 0.000 0.000 -0.399) 0.399 10.263 ( 0.000 0.000 1.110) 1.110 10.284 ( 0.000 0.000 0.181) 0.181 10.289 ( -0.000 -0.000 0.046) 0.046 10.289 ( 0.000 0.000 0.046) 0.046 10.298 ( -0.000 -0.000 -0.464) 0.464 10.315 ( 0.000 0.000 -0.971) 0.971 10.792 ( 0.000 0.000 0.138) 0.138 10.794 ( 0.000 0.000 0.038) 0.038 10.795 ( 0.000 0.000 0.003) 0.003 10.795 ( 0.000 0.000 0.003) 0.003 10.797 ( 0.000 0.000 -0.051) 0.051 10.797 ( 0.000 0.000 -0.034) 0.034 10.889 ( 0.000 0.000 0.189) 0.189 10.889 ( 0.000 0.000 0.189) 0.189 10.894 ( 0.000 0.000 -0.211) 0.211 10.894 ( 0.000 0.000 -0.211) 0.211 10.896 ( 0.000 0.000 0.494) 0.494 10.904 ( 0.000 0.000 0.324) 0.324 10.907 ( 0.000 0.000 0.217) 0.217 10.907 ( 0.000 0.000 0.217) 0.217 10.910 ( 0.000 0.000 0.148) 0.148 10.923 ( 0.000 0.000 -0.108) 0.108 10.923 ( 0.000 0.000 -0.108) 0.108 10.926 ( 0.000 0.000 -0.676) 0.676 14.385 ( 0.000 0.000 0.075) 0.075 14.386 ( 0.000 0.000 0.050) 0.050 14.386 ( 0.000 0.000 0.042) 0.042 14.386 ( 0.000 0.000 0.042) 0.042 14.387 ( 0.000 0.000 -0.011) 0.011 14.388 ( 0.000 0.000 -0.040) 0.040 14.393 ( 0.000 0.000 -0.013) 0.013 14.393 ( 0.000 0.000 -0.013) 0.013 ======================= Grid point 78 (10/10) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 Number of triplets: 6 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( -0.000 -0.000 -0.000) 0.000 1.480 ( 0.000 0.000 0.000) 0.000 1.480 ( 0.000 0.000 0.000) 0.000 1.480 ( 0.000 0.000 0.000) 0.000 1.526 ( -2.408 -2.408 -2.408) 4.170 1.526 ( -2.437 -2.437 -2.437) 4.221 1.526 ( -1.998 -1.998 -1.998) 3.461 1.526 ( 1.998 1.998 1.998) 3.461 1.526 ( 2.437 2.437 2.437) 4.221 1.526 ( 2.408 2.408 2.408) 4.170 1.640 ( -3.854 -3.854 -3.854) 6.676 1.640 ( -3.865 -3.865 -3.865) 6.694 1.640 ( -3.656 -3.656 -3.656) 6.332 1.640 ( 3.656 3.656 3.656) 6.332 1.640 ( 3.865 3.865 3.865) 6.694 1.640 ( 3.854 3.854 3.854) 6.676 1.941 ( -1.869 -1.869 -1.869) 3.236 1.941 ( -1.871 -1.871 -1.871) 3.241 1.941 ( -1.801 -1.801 -1.801) 3.120 1.941 ( 1.801 1.801 1.801) 3.120 1.941 ( 1.871 1.871 1.871) 3.241 1.941 ( 1.869 1.869 1.869) 3.236 2.050 ( 0.000 0.000 0.000) 0.000 2.050 ( 0.000 0.000 0.000) 0.000 2.115 ( -3.254 -3.254 -3.254) 5.636 2.115 ( -2.791 -2.791 -2.791) 4.833 2.115 ( -2.472 -2.472 -2.472) 4.281 2.115 ( 2.472 2.472 2.472) 4.281 2.115 ( 2.791 2.791 2.791) 4.833 2.115 ( 3.254 3.254 3.254) 5.636 2.302 ( -0.000 -0.000 -0.000) 0.000 2.302 ( -0.000 -0.000 -0.000) 0.000 2.302 ( 0.000 0.000 0.000) 0.000 2.302 ( 0.000 0.000 0.000) 0.000 2.329 ( -1.580 -1.580 -1.580) 2.736 2.329 ( -1.580 -1.580 -1.580) 2.736 2.329 ( -1.579 -1.579 -1.579) 2.736 2.329 ( 1.579 1.579 1.579) 2.736 2.329 ( 1.580 1.580 1.580) 2.736 2.329 ( 1.580 1.580 1.580) 2.736 2.458 ( -1.253 -1.253 -1.253) 2.170 2.458 ( -1.217 -1.217 -1.217) 2.107 2.458 ( -1.140 -1.140 -1.140) 1.974 2.458 ( 1.140 1.140 1.140) 1.974 2.458 ( 1.217 1.217 1.217) 2.107 2.458 ( 1.253 1.253 1.253) 2.170 2.582 ( -2.487 -2.487 -2.487) 4.308 2.582 ( -2.531 -2.531 -2.531) 4.384 2.582 ( -0.795 -0.795 -0.795) 1.377 2.582 ( 0.795 0.795 0.795) 1.377 2.582 ( 2.531 2.531 2.531) 4.384 2.582 ( 2.487 2.487 2.487) 4.308 2.594 ( -0.000 -0.000 -0.000) 0.000 2.594 ( -0.000 -0.000 -0.000) 0.000 2.594 ( -0.000 -0.000 -0.000) 0.000 2.594 ( -0.000 -0.000 -0.000) 0.000 2.627 ( -0.605 -0.605 -0.605) 1.048 2.627 ( -0.601 -0.601 -0.601) 1.041 2.627 ( -0.584 -0.584 -0.584) 1.011 2.627 ( 0.584 0.584 0.584) 1.011 2.627 ( 0.601 0.601 0.601) 1.041 2.627 ( 0.605 0.605 0.605) 1.048 2.692 ( 0.000 0.000 0.000) 0.000 2.692 ( 0.000 0.000 0.000) 0.000 2.858 ( -0.981 -0.981 -0.981) 1.700 2.858 ( -0.986 -0.986 -0.986) 1.708 2.858 ( -0.906 -0.906 -0.906) 1.569 2.858 ( 0.906 0.906 0.906) 1.569 2.858 ( 0.986 0.986 0.986) 1.708 2.858 ( 0.981 0.981 0.981) 1.700 2.993 ( 0.000 0.000 0.000) 0.000 2.993 ( 0.000 0.000 0.000) 0.000 3.112 ( -1.922 -1.922 -1.922) 3.329 3.112 ( -1.918 -1.918 -1.918) 3.323 3.112 ( -1.896 -1.896 -1.896) 3.283 3.112 ( 1.896 1.896 1.896) 3.283 3.112 ( 1.918 1.918 1.918) 3.323 3.112 ( 1.922 1.922 1.922) 3.329 3.258 ( 0.000 0.000 0.000) 0.000 3.258 ( 0.000 0.000 0.000) 0.000 3.258 ( 0.000 0.000 0.000) 0.000 3.258 ( 0.000 0.000 0.000) 0.000 3.311 ( -2.883 -2.883 -2.883) 4.994 3.311 ( -1.688 -1.688 -1.688) 2.923 3.311 ( -1.572 -1.572 -1.572) 2.723 3.311 ( 1.572 1.572 1.572) 2.723 3.311 ( 1.688 1.688 1.688) 2.923 3.311 ( 2.883 2.883 2.883) 4.994 3.600 ( -1.898 -1.898 -1.898) 3.288 3.600 ( -1.916 -1.916 -1.916) 3.319 3.600 ( -1.645 -1.645 -1.645) 2.850 3.600 ( 1.645 1.645 1.645) 2.850 3.600 ( 1.916 1.916 1.916) 3.319 3.600 ( 1.898 1.898 1.898) 3.288 3.615 ( 0.000 0.000 0.000) 0.000 3.615 ( 0.000 0.000 0.000) 0.000 3.665 ( -2.300 -2.300 -2.300) 3.984 3.665 ( -2.300 -2.300 -2.300) 3.984 3.665 ( -2.297 -2.297 -2.297) 3.978 3.665 ( 2.297 2.297 2.297) 3.978 3.665 ( 2.300 2.300 2.300) 3.984 3.665 ( 2.300 2.300 2.300) 3.984 3.693 ( 0.000 0.000 0.000) 0.000 3.693 ( 0.000 0.000 0.000) 0.000 3.693 ( 0.000 0.000 0.000) 0.000 3.693 ( 0.000 0.000 0.000) 0.000 3.856 ( 0.000 0.000 0.000) 0.000 3.856 ( 0.000 0.000 0.000) 0.000 3.909 ( -0.624 -0.624 -0.624) 1.081 3.909 ( -0.609 -0.609 -0.609) 1.054 3.909 ( -0.573 -0.573 -0.573) 0.992 3.909 ( 0.573 0.573 0.573) 0.992 3.909 ( 0.609 0.609 0.609) 1.054 3.909 ( 0.624 0.624 0.624) 1.081 4.105 ( -1.965 -1.965 -1.965) 3.403 4.105 ( -0.995 -0.995 -0.995) 1.724 4.105 ( -0.975 -0.975 -0.975) 1.689 4.105 ( 0.975 0.975 0.975) 1.689 4.105 ( 0.995 0.995 0.995) 1.724 4.105 ( 1.965 1.965 1.965) 3.403 4.370 ( -1.358 -1.358 -1.358) 2.352 4.370 ( -1.192 -1.192 -1.192) 2.065 4.370 ( -1.061 -1.061 -1.061) 1.837 4.370 ( 1.061 1.061 1.061) 1.837 4.370 ( 1.192 1.192 1.192) 2.065 4.370 ( 1.358 1.358 1.358) 2.352 4.663 ( -1.034 -1.034 -1.034) 1.790 4.663 ( -0.972 -0.972 -0.972) 1.684 4.663 ( -0.888 -0.888 -0.888) 1.538 4.663 ( 0.888 0.888 0.888) 1.538 4.663 ( 0.972 0.972 0.972) 1.684 4.663 ( 1.034 1.034 1.034) 1.790 4.671 ( -0.000 -0.000 -0.000) 0.000 4.671 ( -0.000 -0.000 -0.000) 0.000 4.671 ( 0.000 0.000 0.000) 0.000 4.671 ( 0.000 0.000 0.000) 0.000 4.750 ( 0.000 0.000 0.000) 0.000 4.750 ( 0.000 0.000 0.000) 0.000 4.791 ( -0.512 -0.512 -0.512) 0.886 4.791 ( -0.512 -0.512 -0.512) 0.886 4.791 ( -0.511 -0.511 -0.511) 0.885 4.791 ( 0.511 0.511 0.511) 0.885 4.791 ( 0.512 0.512 0.512) 0.886 4.791 ( 0.512 0.512 0.512) 0.886 8.304 ( -0.959 -0.959 -0.959) 1.660 8.304 ( -0.958 -0.958 -0.958) 1.659 8.304 ( -0.952 -0.952 -0.952) 1.649 8.304 ( 0.952 0.952 0.952) 1.649 8.304 ( 0.958 0.958 0.958) 1.659 8.304 ( 0.959 0.959 0.959) 1.660 8.558 ( 0.000 0.000 0.000) 0.000 8.558 ( 0.000 0.000 0.000) 0.000 8.558 ( 0.000 0.000 0.000) 0.000 8.558 ( 0.000 0.000 0.000) 0.000 8.574 ( -0.234 -0.234 -0.234) 0.405 8.574 ( -0.189 -0.189 -0.189) 0.328 8.574 ( -0.167 -0.167 -0.167) 0.289 8.574 ( 0.167 0.167 0.167) 0.289 8.574 ( 0.189 0.189 0.189) 0.328 8.574 ( 0.234 0.234 0.234) 0.405 10.290 ( -0.511 -0.511 -0.511) 0.884 10.290 ( -0.517 -0.517 -0.517) 0.896 10.290 ( -0.413 -0.413 -0.413) 0.716 10.290 ( 0.413 0.413 0.413) 0.716 10.290 ( 0.517 0.517 0.517) 0.896 10.290 ( 0.511 0.511 0.511) 0.884 10.795 ( -0.058 -0.058 -0.058) 0.100 10.795 ( -0.059 -0.059 -0.059) 0.102 10.795 ( -0.036 -0.036 -0.036) 0.063 10.795 ( 0.036 0.036 0.036) 0.063 10.795 ( 0.059 0.059 0.059) 0.102 10.795 ( 0.058 0.058 0.058) 0.100 10.891 ( 0.000 0.000 0.000) 0.000 10.891 ( 0.000 0.000 0.000) 0.000 10.891 ( 0.000 0.000 0.000) 0.000 10.891 ( 0.000 0.000 0.000) 0.000 10.910 ( -0.289 -0.289 -0.289) 0.501 10.910 ( -0.273 -0.273 -0.273) 0.473 10.910 ( -0.250 -0.250 -0.250) 0.433 10.910 ( 0.250 0.250 0.250) 0.433 10.910 ( 0.273 0.273 0.273) 0.473 10.910 ( 0.289 0.289 0.289) 0.501 10.921 ( 0.000 0.000 0.000) 0.000 10.921 ( 0.000 0.000 0.000) 0.000 14.387 ( -0.033 -0.033 -0.033) 0.058 14.387 ( -0.034 -0.034 -0.034) 0.059 14.387 ( -0.014 -0.014 -0.014) 0.025 14.387 ( 0.014 0.014 0.014) 0.025 14.387 ( 0.034 0.034 0.034) 0.059 14.387 ( 0.033 0.033 0.033) 0.058 14.393 ( 0.000 0.000 0.000) 0.000 14.393 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/12288 10.0 159.807 159.807 159.807 0.000 0.000 0.000 3/12288 20.0 18.058 18.058 18.058 0.000 0.000 0.000 3/12288 30.0 6.173 6.173 6.173 0.000 0.000 0.000 3/12288 40.0 3.338 3.338 3.338 0.000 0.000 0.000 3/12288 50.0 2.235 2.235 2.235 0.000 0.000 0.000 3/12288 60.0 1.676 1.676 1.676 0.000 0.000 0.000 3/12288 70.0 1.343 1.343 1.343 0.000 0.000 0.000 3/12288 80.0 1.124 1.124 1.124 0.000 0.000 0.000 3/12288 90.0 0.968 0.968 0.968 0.000 0.000 0.000 3/12288 100.0 0.852 0.852 0.852 0.000 0.000 0.000 3/12288 110.0 0.761 0.761 0.761 0.000 0.000 0.000 3/12288 120.0 0.689 0.689 0.689 0.000 0.000 0.000 3/12288 130.0 0.629 0.629 0.629 0.000 0.000 0.000 3/12288 140.0 0.580 0.580 0.580 0.000 0.000 0.000 3/12288 150.0 0.538 0.538 0.538 0.000 0.000 0.000 3/12288 160.0 0.501 0.501 0.501 0.000 0.000 0.000 3/12288 170.0 0.470 0.470 0.470 0.000 0.000 0.000 3/12288 180.0 0.442 0.442 0.442 0.000 0.000 0.000 3/12288 190.0 0.417 0.417 0.417 0.000 0.000 0.000 3/12288 200.0 0.396 0.396 0.396 0.000 0.000 0.000 3/12288 210.0 0.376 0.376 0.376 0.000 0.000 0.000 3/12288 220.0 0.358 0.358 0.358 0.000 0.000 0.000 3/12288 230.0 0.342 0.342 0.342 0.000 0.000 0.000 3/12288 240.0 0.327 0.327 0.327 0.000 0.000 0.000 3/12288 250.0 0.314 0.314 0.314 0.000 0.000 0.000 3/12288 260.0 0.301 0.301 0.301 0.000 0.000 0.000 3/12288 270.0 0.290 0.290 0.290 0.000 0.000 0.000 3/12288 280.0 0.279 0.279 0.279 0.000 0.000 0.000 3/12288 290.0 0.269 0.269 0.269 0.000 0.000 0.000 3/12288 300.0 0.260 0.260 0.260 0.000 0.000 0.000 3/12288 310.0 0.252 0.252 0.252 0.000 0.000 0.000 3/12288 320.0 0.244 0.244 0.244 0.000 0.000 0.000 3/12288 330.0 0.236 0.236 0.236 0.000 0.000 0.000 3/12288 340.0 0.229 0.229 0.229 0.000 0.000 0.000 3/12288 350.0 0.222 0.222 0.222 0.000 0.000 0.000 3/12288 360.0 0.216 0.216 0.216 0.000 0.000 0.000 3/12288 370.0 0.210 0.210 0.210 0.000 0.000 0.000 3/12288 380.0 0.205 0.205 0.205 0.000 0.000 0.000 3/12288 390.0 0.199 0.199 0.199 0.000 0.000 0.000 3/12288 400.0 0.194 0.194 0.194 0.000 0.000 0.000 3/12288 410.0 0.189 0.189 0.189 0.000 0.000 0.000 3/12288 420.0 0.185 0.185 0.185 0.000 0.000 0.000 3/12288 430.0 0.180 0.180 0.180 0.000 0.000 0.000 3/12288 440.0 0.176 0.176 0.176 0.000 0.000 0.000 3/12288 450.0 0.172 0.172 0.172 0.000 0.000 0.000 3/12288 460.0 0.169 0.169 0.169 0.000 0.000 0.000 3/12288 470.0 0.165 0.165 0.165 0.000 0.000 0.000 3/12288 480.0 0.162 0.162 0.162 0.000 0.000 0.000 3/12288 490.0 0.158 0.158 0.158 0.000 0.000 0.000 3/12288 500.0 0.155 0.155 0.155 0.000 0.000 0.000 3/12288 510.0 0.152 0.152 0.152 0.000 0.000 0.000 3/12288 520.0 0.149 0.149 0.149 0.000 0.000 0.000 3/12288 530.0 0.146 0.146 0.146 0.000 0.000 0.000 3/12288 540.0 0.143 0.143 0.143 0.000 0.000 0.000 3/12288 550.0 0.141 0.141 0.141 0.000 0.000 0.000 3/12288 560.0 0.138 0.138 0.138 0.000 0.000 0.000 3/12288 570.0 0.136 0.136 0.136 0.000 0.000 0.000 3/12288 580.0 0.134 0.134 0.134 0.000 0.000 0.000 3/12288 590.0 0.131 0.131 0.131 0.000 0.000 0.000 3/12288 600.0 0.129 0.129 0.129 0.000 0.000 0.000 3/12288 610.0 0.127 0.127 0.127 0.000 0.000 0.000 3/12288 620.0 0.125 0.125 0.125 0.000 0.000 0.000 3/12288 630.0 0.123 0.123 0.123 0.000 0.000 0.000 3/12288 640.0 0.121 0.121 0.121 0.000 0.000 0.000 3/12288 650.0 0.119 0.119 0.119 0.000 0.000 0.000 3/12288 660.0 0.117 0.117 0.117 0.000 0.000 0.000 3/12288 670.0 0.116 0.116 0.116 0.000 0.000 0.000 3/12288 680.0 0.114 0.114 0.114 0.000 0.000 0.000 3/12288 690.0 0.112 0.112 0.112 0.000 0.000 0.000 3/12288 700.0 0.111 0.111 0.111 0.000 0.000 0.000 3/12288 710.0 0.109 0.109 0.109 0.000 0.000 0.000 3/12288 720.0 0.107 0.107 0.107 0.000 0.000 0.000 3/12288 730.0 0.106 0.106 0.106 0.000 0.000 0.000 3/12288 740.0 0.105 0.105 0.105 0.000 0.000 0.000 3/12288 750.0 0.103 0.103 0.103 0.000 0.000 0.000 3/12288 760.0 0.102 0.102 0.102 0.000 0.000 0.000 3/12288 770.0 0.100 0.100 0.100 0.000 0.000 0.000 3/12288 780.0 0.099 0.099 0.099 0.000 0.000 0.000 3/12288 790.0 0.098 0.098 0.098 0.000 0.000 0.000 3/12288 800.0 0.097 0.097 0.097 0.000 0.000 0.000 3/12288 810.0 0.095 0.095 0.095 0.000 0.000 0.000 3/12288 820.0 0.094 0.094 0.094 0.000 0.000 0.000 3/12288 830.0 0.093 0.093 0.093 0.000 0.000 0.000 3/12288 840.0 0.092 0.092 0.092 0.000 0.000 0.000 3/12288 850.0 0.091 0.091 0.091 0.000 0.000 0.000 3/12288 860.0 0.090 0.090 0.090 0.000 0.000 0.000 3/12288 870.0 0.089 0.089 0.089 0.000 0.000 0.000 3/12288 880.0 0.088 0.088 0.088 0.000 0.000 0.000 3/12288 890.0 0.087 0.087 0.087 0.000 0.000 0.000 3/12288 900.0 0.086 0.086 0.086 0.000 0.000 0.000 3/12288 910.0 0.085 0.085 0.085 0.000 0.000 0.000 3/12288 920.0 0.084 0.084 0.084 0.000 0.000 0.000 3/12288 930.0 0.083 0.083 0.083 0.000 0.000 0.000 3/12288 940.0 0.082 0.082 0.082 0.000 0.000 0.000 3/12288 950.0 0.081 0.081 0.081 0.000 0.000 0.000 3/12288 960.0 0.081 0.081 0.081 0.000 0.000 0.000 3/12288 970.0 0.080 0.080 0.080 0.000 0.000 0.000 3/12288 980.0 0.079 0.079 0.079 0.000 0.000 0.000 3/12288 990.0 0.078 0.078 0.078 0.000 0.000 0.000 3/12288 1000.0 0.077 0.077 0.077 0.000 0.000 0.000 3/12288 Thermal conductivity related properties were written into "kappa-m444.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:48:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|