----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:42:48]------------------------- Compiled with OpenMP support (max 48 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 12.963823270000004 0.000000000000000 0.000000000000000 b 0.000000000000000 12.963823270000004 0.000000000000000 c 0.000000000000000 0.000000000000000 12.963823270000004 Atomic positions (fractional): *1 Si 0.56121213445931 0.92871517576004 0.81534739823411 28.085 2 Si 0.56121213445931 0.07128482423996 0.18465260176589 28.085 3 Si 0.92871517576004 0.81534739823411 0.56121213445931 28.085 4 Si 0.07128482423996 0.81534739823411 0.43878786554069 28.085 5 Si 0.81534739823411 0.56121213445931 0.92871517576004 28.085 6 Si 0.18465260176589 0.43878786554069 0.92871517576004 28.085 7 Si 0.93878786554069 0.68465260176589 0.42871517576004 28.085 8 Si 0.93878786554069 0.31534739823411 0.57128482423996 28.085 9 Si 0.06121213445931 0.68465260176589 0.57128482423996 28.085 10 Si 0.31534739823411 0.57128482423996 0.93878786554069 28.085 11 Si 0.57128482423996 0.06121213445931 0.68465260176589 28.085 12 Si 0.57128482423996 0.93878786554069 0.31534739823411 28.085 13 Si 0.68465260176589 0.42871517576004 0.93878786554069 28.085 14 Si 0.42871517576004 0.93878786554069 0.68465260176589 28.085 15 Si 0.68465260176589 0.57128482423996 0.06121213445931 28.085 *16 Si 0.06607002560658 0.06607002560658 0.06607002560658 28.085 17 Si 0.42871517576004 0.06121213445931 0.31534739823411 28.085 18 Si 0.18465260176589 0.56121213445931 0.07128482423996 28.085 19 Si 0.81534739823411 0.43878786554069 0.07128482423996 28.085 20 Si 0.92871517576004 0.18465260176589 0.43878786554069 28.085 21 Si 0.07128482423996 0.18465260176589 0.56121213445931 28.085 22 Si 0.43878786554069 0.07128482423996 0.81534739823411 28.085 23 Si 0.43878786554069 0.92871517576004 0.18465260176589 28.085 24 Si 0.06121213445931 0.31534739823411 0.42871517576004 28.085 25 Si 0.56607002560658 0.56607002560658 0.56607002560658 28.085 26 Si 0.93392997439342 0.06607002560658 0.93392997439342 28.085 27 Si 0.06607002560658 0.93392997439342 0.93392997439342 28.085 28 Si 0.93392997439342 0.93392997439342 0.06607002560658 28.085 29 Si 0.56607002560658 0.43392997439342 0.43392997439342 28.085 30 Si 0.43392997439342 0.43392997439342 0.56607002560658 28.085 31 Si 0.43392997439342 0.56607002560658 0.43392997439342 28.085 32 Si 0.31534739823411 0.42871517576004 0.06121213445931 28.085 *33 Rb 0.06530128744758 0.33624983508846 0.14128076816420 85.468 34 Rb 0.83624983508846 0.43469871255242 0.35871923183580 85.468 35 Rb 0.56530128744758 0.64128076816420 0.83624983508846 85.468 36 Rb 0.43469871255242 0.64128076816420 0.16375016491154 85.468 37 Rb 0.64128076816420 0.83624983508846 0.56530128744758 85.468 38 Rb 0.35871923183580 0.16375016491154 0.56530128744758 85.468 39 Rb 0.66375016491154 0.85871923183580 0.06530128744758 85.468 40 Rb 0.66375016491154 0.14128076816420 0.93469871255242 85.468 41 Rb 0.33624983508846 0.85871923183580 0.93469871255242 85.468 42 Rb 0.14128076816420 0.93469871255242 0.66375016491154 85.468 43 Rb 0.93469871255242 0.33624983508846 0.85871923183580 85.468 44 Rb 0.93469871255242 0.66375016491154 0.14128076816420 85.468 45 Rb 0.85871923183580 0.06530128744758 0.66375016491154 85.468 46 Rb 0.06530128744758 0.66375016491154 0.85871923183580 85.468 47 Rb 0.85871923183580 0.93469871255242 0.33624983508846 85.468 48 Rb 0.14128076816420 0.06530128744758 0.33624983508846 85.468 49 Rb 0.83624983508846 0.56530128744758 0.64128076816420 85.468 50 Rb 0.35871923183580 0.83624983508846 0.43469871255242 85.468 51 Rb 0.64128076816420 0.16375016491154 0.43469871255242 85.468 52 Rb 0.56530128744758 0.35871923183580 0.16375016491154 85.468 53 Rb 0.43469871255242 0.35871923183580 0.83624983508846 85.468 54 Rb 0.16375016491154 0.43469871255242 0.64128076816420 85.468 55 Rb 0.16375016491154 0.56530128744758 0.35871923183580 85.468 56 Rb 0.33624983508846 0.14128076816420 0.06530128744758 85.468 *57 Rb 0.83292321747822 0.83292321747822 0.83292321747822 85.468 58 Rb 0.66707678252178 0.33292321747822 0.66707678252178 85.468 59 Rb 0.33292321747822 0.66707678252178 0.66707678252178 85.468 60 Rb 0.66707678252178 0.66707678252178 0.33292321747822 85.468 61 Rb 0.83292321747822 0.16707678252178 0.16707678252178 85.468 62 Rb 0.16707678252178 0.16707678252178 0.83292321747822 85.468 63 Rb 0.16707678252178 0.83292321747822 0.16707678252178 85.468 64 Rb 0.33292321747822 0.33292321747822 0.33292321747822 85.468 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.963823270000004 0.000000000000000 0.000000000000000 b 0.000000000000000 12.963823270000004 0.000000000000000 c 0.000000000000000 0.000000000000000 12.963823270000004 Atomic positions (fractional): *1 Si 0.56121213445931 0.92871517576004 0.81534739823411 28.085 > 1 2 Si 0.56121213445931 0.07128482423996 0.18465260176589 28.085 > 2 3 Si 0.92871517576004 0.81534739823411 0.56121213445931 28.085 > 3 4 Si 0.07128482423996 0.81534739823411 0.43878786554069 28.085 > 4 5 Si 0.81534739823411 0.56121213445931 0.92871517576004 28.085 > 5 6 Si 0.18465260176589 0.43878786554069 0.92871517576004 28.085 > 6 7 Si 0.93878786554069 0.68465260176589 0.42871517576004 28.085 > 7 8 Si 0.93878786554069 0.31534739823411 0.57128482423996 28.085 > 8 9 Si 0.06121213445931 0.68465260176589 0.57128482423996 28.085 > 9 10 Si 0.31534739823411 0.57128482423996 0.93878786554069 28.085 > 10 11 Si 0.57128482423996 0.06121213445931 0.68465260176589 28.085 > 11 12 Si 0.57128482423996 0.93878786554069 0.31534739823411 28.085 > 12 13 Si 0.68465260176589 0.42871517576004 0.93878786554069 28.085 > 13 14 Si 0.42871517576004 0.93878786554069 0.68465260176589 28.085 > 14 15 Si 0.68465260176589 0.57128482423996 0.06121213445931 28.085 > 15 *16 Si 0.06607002560658 0.06607002560658 0.06607002560658 28.085 > 16 17 Si 0.42871517576004 0.06121213445931 0.31534739823411 28.085 > 17 18 Si 0.18465260176589 0.56121213445931 0.07128482423996 28.085 > 18 19 Si 0.81534739823411 0.43878786554069 0.07128482423996 28.085 > 19 20 Si 0.92871517576004 0.18465260176589 0.43878786554069 28.085 > 20 21 Si 0.07128482423996 0.18465260176589 0.56121213445931 28.085 > 21 22 Si 0.43878786554069 0.07128482423996 0.81534739823411 28.085 > 22 23 Si 0.43878786554069 0.92871517576004 0.18465260176589 28.085 > 23 24 Si 0.06121213445931 0.31534739823411 0.42871517576004 28.085 > 24 25 Si 0.56607002560658 0.56607002560658 0.56607002560658 28.085 > 25 26 Si 0.93392997439342 0.06607002560658 0.93392997439342 28.085 > 26 27 Si 0.06607002560658 0.93392997439342 0.93392997439342 28.085 > 27 28 Si 0.93392997439342 0.93392997439342 0.06607002560658 28.085 > 28 29 Si 0.56607002560658 0.43392997439342 0.43392997439342 28.085 > 29 30 Si 0.43392997439342 0.43392997439342 0.56607002560658 28.085 > 30 31 Si 0.43392997439342 0.56607002560658 0.43392997439342 28.085 > 31 32 Si 0.31534739823411 0.42871517576004 0.06121213445931 28.085 > 32 *33 Rb 0.06530128744758 0.33624983508846 0.14128076816420 85.468 > 33 34 Rb 0.83624983508846 0.43469871255242 0.35871923183580 85.468 > 34 35 Rb 0.56530128744758 0.64128076816420 0.83624983508846 85.468 > 35 36 Rb 0.43469871255242 0.64128076816420 0.16375016491154 85.468 > 36 37 Rb 0.64128076816420 0.83624983508846 0.56530128744758 85.468 > 37 38 Rb 0.35871923183580 0.16375016491154 0.56530128744758 85.468 > 38 39 Rb 0.66375016491154 0.85871923183580 0.06530128744758 85.468 > 39 40 Rb 0.66375016491154 0.14128076816420 0.93469871255242 85.468 > 40 41 Rb 0.33624983508846 0.85871923183580 0.93469871255242 85.468 > 41 42 Rb 0.14128076816420 0.93469871255242 0.66375016491154 85.468 > 42 43 Rb 0.93469871255242 0.33624983508846 0.85871923183580 85.468 > 43 44 Rb 0.93469871255242 0.66375016491154 0.14128076816420 85.468 > 44 45 Rb 0.85871923183580 0.06530128744758 0.66375016491154 85.468 > 45 46 Rb 0.06530128744758 0.66375016491154 0.85871923183580 85.468 > 46 47 Rb 0.85871923183580 0.93469871255242 0.33624983508846 85.468 > 47 48 Rb 0.14128076816420 0.06530128744758 0.33624983508846 85.468 > 48 49 Rb 0.83624983508846 0.56530128744758 0.64128076816420 85.468 > 49 50 Rb 0.35871923183580 0.83624983508846 0.43469871255242 85.468 > 50 51 Rb 0.64128076816420 0.16375016491154 0.43469871255242 85.468 > 51 52 Rb 0.56530128744758 0.35871923183580 0.16375016491154 85.468 > 52 53 Rb 0.43469871255242 0.35871923183580 0.83624983508846 85.468 > 53 54 Rb 0.16375016491154 0.43469871255242 0.64128076816420 85.468 > 54 55 Rb 0.16375016491154 0.56530128744758 0.35871923183580 85.468 > 55 56 Rb 0.33624983508846 0.14128076816420 0.06530128744758 85.468 > 56 *57 Rb 0.83292321747822 0.83292321747822 0.83292321747822 85.468 > 57 58 Rb 0.66707678252178 0.33292321747822 0.66707678252178 85.468 > 58 59 Rb 0.33292321747822 0.66707678252178 0.66707678252178 85.468 > 59 60 Rb 0.66707678252178 0.66707678252178 0.33292321747822 85.468 > 60 61 Rb 0.83292321747822 0.16707678252178 0.16707678252178 85.468 > 61 62 Rb 0.16707678252178 0.16707678252178 0.83292321747822 85.468 > 62 63 Rb 0.16707678252178 0.83292321747822 0.16707678252178 85.468 > 63 64 Rb 0.33292321747822 0.33292321747822 0.33292321747822 85.468 > 64 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.963823270000004 0.000000000000000 0.000000000000000 b 0.000000000000000 12.963823270000004 0.000000000000000 c 0.000000000000000 0.000000000000000 12.963823270000004 Atomic positions (fractional): *1 Si 0.56121213445931 0.92871517576004 0.81534739823411 28.085 > 1 2 Si 0.56121213445931 0.07128482423996 0.18465260176589 28.085 > 2 3 Si 0.92871517576004 0.81534739823411 0.56121213445931 28.085 > 3 4 Si 0.07128482423996 0.81534739823411 0.43878786554069 28.085 > 4 5 Si 0.81534739823411 0.56121213445931 0.92871517576004 28.085 > 5 6 Si 0.18465260176589 0.43878786554069 0.92871517576004 28.085 > 6 7 Si 0.93878786554069 0.68465260176589 0.42871517576004 28.085 > 7 8 Si 0.93878786554069 0.31534739823411 0.57128482423996 28.085 > 8 9 Si 0.06121213445931 0.68465260176589 0.57128482423996 28.085 > 9 10 Si 0.31534739823411 0.57128482423996 0.93878786554069 28.085 > 10 11 Si 0.57128482423996 0.06121213445931 0.68465260176589 28.085 > 11 12 Si 0.57128482423996 0.93878786554069 0.31534739823411 28.085 > 12 13 Si 0.68465260176589 0.42871517576004 0.93878786554069 28.085 > 13 14 Si 0.42871517576004 0.93878786554069 0.68465260176589 28.085 > 14 15 Si 0.68465260176589 0.57128482423996 0.06121213445931 28.085 > 15 *16 Si 0.06607002560658 0.06607002560658 0.06607002560658 28.085 > 16 17 Si 0.42871517576004 0.06121213445931 0.31534739823411 28.085 > 17 18 Si 0.18465260176589 0.56121213445931 0.07128482423996 28.085 > 18 19 Si 0.81534739823411 0.43878786554069 0.07128482423996 28.085 > 19 20 Si 0.92871517576004 0.18465260176589 0.43878786554069 28.085 > 20 21 Si 0.07128482423996 0.18465260176589 0.56121213445931 28.085 > 21 22 Si 0.43878786554069 0.07128482423996 0.81534739823411 28.085 > 22 23 Si 0.43878786554069 0.92871517576004 0.18465260176589 28.085 > 23 24 Si 0.06121213445931 0.31534739823411 0.42871517576004 28.085 > 24 25 Si 0.56607002560658 0.56607002560658 0.56607002560658 28.085 > 25 26 Si 0.93392997439342 0.06607002560658 0.93392997439342 28.085 > 26 27 Si 0.06607002560658 0.93392997439342 0.93392997439342 28.085 > 27 28 Si 0.93392997439342 0.93392997439342 0.06607002560658 28.085 > 28 29 Si 0.56607002560658 0.43392997439342 0.43392997439342 28.085 > 29 30 Si 0.43392997439342 0.43392997439342 0.56607002560658 28.085 > 30 31 Si 0.43392997439342 0.56607002560658 0.43392997439342 28.085 > 31 32 Si 0.31534739823411 0.42871517576004 0.06121213445931 28.085 > 32 *33 Rb 0.06530128744758 0.33624983508846 0.14128076816420 85.468 > 33 34 Rb 0.83624983508846 0.43469871255242 0.35871923183580 85.468 > 34 35 Rb 0.56530128744758 0.64128076816420 0.83624983508846 85.468 > 35 36 Rb 0.43469871255242 0.64128076816420 0.16375016491154 85.468 > 36 37 Rb 0.64128076816420 0.83624983508846 0.56530128744758 85.468 > 37 38 Rb 0.35871923183580 0.16375016491154 0.56530128744758 85.468 > 38 39 Rb 0.66375016491154 0.85871923183580 0.06530128744758 85.468 > 39 40 Rb 0.66375016491154 0.14128076816420 0.93469871255242 85.468 > 40 41 Rb 0.33624983508846 0.85871923183580 0.93469871255242 85.468 > 41 42 Rb 0.14128076816420 0.93469871255242 0.66375016491154 85.468 > 42 43 Rb 0.93469871255242 0.33624983508846 0.85871923183580 85.468 > 43 44 Rb 0.93469871255242 0.66375016491154 0.14128076816420 85.468 > 44 45 Rb 0.85871923183580 0.06530128744758 0.66375016491154 85.468 > 45 46 Rb 0.06530128744758 0.66375016491154 0.85871923183580 85.468 > 46 47 Rb 0.85871923183580 0.93469871255242 0.33624983508846 85.468 > 47 48 Rb 0.14128076816420 0.06530128744758 0.33624983508846 85.468 > 48 49 Rb 0.83624983508846 0.56530128744758 0.64128076816420 85.468 > 49 50 Rb 0.35871923183580 0.83624983508846 0.43469871255242 85.468 > 50 51 Rb 0.64128076816420 0.16375016491154 0.43469871255242 85.468 > 51 52 Rb 0.56530128744758 0.35871923183580 0.16375016491154 85.468 > 52 53 Rb 0.43469871255242 0.35871923183580 0.83624983508846 85.468 > 53 54 Rb 0.16375016491154 0.43469871255242 0.64128076816420 85.468 > 54 55 Rb 0.16375016491154 0.56530128744758 0.35871923183580 85.468 > 55 56 Rb 0.33624983508846 0.14128076816420 0.06530128744758 85.468 > 56 *57 Rb 0.83292321747822 0.83292321747822 0.83292321747822 85.468 > 57 58 Rb 0.66707678252178 0.33292321747822 0.66707678252178 85.468 > 58 59 Rb 0.33292321747822 0.66707678252178 0.66707678252178 85.468 > 59 60 Rb 0.66707678252178 0.66707678252178 0.33292321747822 85.468 > 60 61 Rb 0.83292321747822 0.16707678252178 0.16707678252178 85.468 > 61 62 Rb 0.16707678252178 0.16707678252178 0.83292321747822 85.468 > 62 63 Rb 0.16707678252178 0.83292321747822 0.16707678252178 85.468 > 63 64 Rb 0.33292321747822 0.33292321747822 0.33292321747822 85.468 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.1423290 0.0000000 0.0000000 0.0000000 6.1423290 0.0000000 0.0000000 0.0000000 6.1423290 -------------------------- Born effective charges -------------------------- 1 Si -1.0712027 0.2936121 -0.2635031 0.4006849 -1.2305380 0.3056615 -0.3351823 0.4635362 -1.1096260 2 Si -1.0712027 -0.2936121 0.2635031 -0.4006849 -1.2305380 0.3056615 0.3351823 0.4635362 -1.1096260 3 Si -1.2305380 0.3056615 0.4006849 0.4635362 -1.1096260 -0.3351823 0.2936121 -0.2635031 -1.0712027 4 Si -1.2305380 -0.3056615 0.4006849 -0.4635362 -1.1096260 0.3351823 0.2936121 0.2635031 -1.0712027 5 Si -1.1096260 -0.3351823 0.4635362 -0.2635031 -1.0712027 0.2936121 0.3056615 0.4006849 -1.2305380 6 Si -1.1096260 -0.3351823 -0.4635362 -0.2635031 -1.0712027 -0.2936121 -0.3056615 -0.4006849 -1.2305380 7 Si -1.0712027 -0.2635031 -0.2936121 -0.3351823 -1.1096260 -0.4635362 -0.4006849 -0.3056615 -1.2305380 8 Si -1.0712027 0.2635031 0.2936121 0.3351823 -1.1096260 -0.4635362 0.4006849 -0.3056615 -1.2305380 9 Si -1.0712027 0.2635031 -0.2936121 0.3351823 -1.1096260 0.4635362 -0.4006849 0.3056615 -1.2305380 10 Si -1.1096260 -0.4635362 0.3351823 -0.3056615 -1.2305380 0.4006849 0.2635031 0.2936121 -1.0712027 11 Si -1.2305380 -0.4006849 0.3056615 -0.2936121 -1.0712027 0.2635031 0.4635362 0.3351823 -1.1096260 12 Si -1.2305380 0.4006849 -0.3056615 0.2936121 -1.0712027 0.2635031 -0.4635362 0.3351823 -1.1096260 13 Si -1.1096260 -0.4635362 -0.3351823 -0.3056615 -1.2305380 -0.4006849 -0.2635031 -0.2936121 -1.0712027 14 Si -1.2305380 -0.4006849 -0.3056615 -0.2936121 -1.0712027 -0.2635031 -0.4635362 -0.3351823 -1.1096260 15 Si -1.1096260 0.4635362 0.3351823 0.3056615 -1.2305380 -0.4006849 0.2635031 -0.2936121 -1.0712027 16 Si -1.0856606 -0.2805354 -0.2929406 -0.2929406 -1.0856606 -0.2805354 -0.2805354 -0.2929406 -1.0856606 17 Si -1.2305380 0.4006849 0.3056615 0.2936121 -1.0712027 -0.2635031 0.4635362 -0.3351823 -1.1096260 18 Si -1.1096260 0.3351823 0.4635362 0.2635031 -1.0712027 -0.2936121 0.3056615 -0.4006849 -1.2305380 19 Si -1.1096260 0.3351823 -0.4635362 0.2635031 -1.0712027 0.2936121 -0.3056615 0.4006849 -1.2305380 20 Si -1.2305380 -0.3056615 -0.4006849 -0.4635362 -1.1096260 -0.3351823 -0.2936121 -0.2635031 -1.0712027 21 Si -1.2305380 0.3056615 -0.4006849 0.4635362 -1.1096260 0.3351823 -0.2936121 0.2635031 -1.0712027 22 Si -1.0712027 0.2936121 0.2635031 0.4006849 -1.2305380 -0.3056615 0.3351823 -0.4635362 -1.1096260 23 Si -1.0712027 -0.2936121 -0.2635031 -0.4006849 -1.2305380 -0.3056615 -0.3351823 -0.4635362 -1.1096260 24 Si -1.0712027 -0.2635031 0.2936121 -0.3351823 -1.1096260 0.4635362 0.4006849 0.3056615 -1.2305380 25 Si -1.0856606 -0.2929406 -0.2805354 -0.2805354 -1.0856606 -0.2929406 -0.2929406 -0.2805354 -1.0856606 26 Si -1.0856606 0.2805354 -0.2929406 0.2929406 -1.0856606 0.2805354 -0.2805354 0.2929406 -1.0856606 27 Si -1.0856606 0.2805354 0.2929406 0.2929406 -1.0856606 -0.2805354 0.2805354 -0.2929406 -1.0856606 28 Si -1.0856606 -0.2805354 0.2929406 -0.2929406 -1.0856606 0.2805354 0.2805354 0.2929406 -1.0856606 29 Si -1.0856606 0.2929406 0.2805354 0.2805354 -1.0856606 -0.2929406 0.2929406 -0.2805354 -1.0856606 30 Si -1.0856606 -0.2929406 0.2805354 -0.2805354 -1.0856606 0.2929406 0.2929406 0.2805354 -1.0856606 31 Si -1.0856606 0.2929406 -0.2805354 0.2805354 -1.0856606 0.2929406 -0.2929406 0.2805354 -1.0856606 32 Si -1.1096260 0.4635362 -0.3351823 0.3056615 -1.2305380 0.4006849 -0.2635031 0.2936121 -1.0712027 33 Rb 1.0405289 0.1839399 -0.1789692 0.0948015 1.1763970 -0.2228504 -0.0848828 -0.1587756 1.1072546 34 Rb 1.1763970 -0.0948015 0.2228504 -0.1839399 1.0405289 -0.1789692 0.1587756 -0.0848828 1.1072546 35 Rb 1.0405289 -0.1789692 0.1839399 -0.0848828 1.1072546 -0.1587756 0.0948015 -0.2228504 1.1763970 36 Rb 1.0405289 0.1789692 0.1839399 0.0848828 1.1072546 0.1587756 0.0948015 0.2228504 1.1763970 37 Rb 1.1072546 -0.1587756 -0.0848828 -0.2228504 1.1763970 0.0948015 -0.1789692 0.1839399 1.0405289 38 Rb 1.1072546 -0.1587756 0.0848828 -0.2228504 1.1763970 -0.0948015 0.1789692 -0.1839399 1.0405289 39 Rb 1.1763970 -0.2228504 -0.0948015 -0.1587756 1.1072546 0.0848828 -0.1839399 0.1789692 1.0405289 40 Rb 1.1763970 0.2228504 0.0948015 0.1587756 1.1072546 0.0848828 0.1839399 0.1789692 1.0405289 41 Rb 1.1763970 0.2228504 -0.0948015 0.1587756 1.1072546 -0.0848828 -0.1839399 -0.1789692 1.0405289 42 Rb 1.1072546 0.0848828 0.1587756 0.1789692 1.0405289 0.1839399 0.2228504 0.0948015 1.1763970 43 Rb 1.0405289 -0.1839399 -0.1789692 -0.0948015 1.1763970 0.2228504 -0.0848828 0.1587756 1.1072546 44 Rb 1.0405289 0.1839399 0.1789692 0.0948015 1.1763970 0.2228504 0.0848828 0.1587756 1.1072546 45 Rb 1.1072546 0.0848828 -0.1587756 0.1789692 1.0405289 -0.1839399 -0.2228504 -0.0948015 1.1763970 46 Rb 1.0405289 -0.1839399 0.1789692 -0.0948015 1.1763970 -0.2228504 0.0848828 -0.1587756 1.1072546 47 Rb 1.1072546 -0.0848828 0.1587756 -0.1789692 1.0405289 -0.1839399 0.2228504 -0.0948015 1.1763970 48 Rb 1.1072546 -0.0848828 -0.1587756 -0.1789692 1.0405289 0.1839399 -0.2228504 0.0948015 1.1763970 49 Rb 1.1763970 0.0948015 -0.2228504 0.1839399 1.0405289 -0.1789692 -0.1587756 -0.0848828 1.1072546 50 Rb 1.1072546 0.1587756 -0.0848828 0.2228504 1.1763970 -0.0948015 -0.1789692 -0.1839399 1.0405289 51 Rb 1.1072546 0.1587756 0.0848828 0.2228504 1.1763970 0.0948015 0.1789692 0.1839399 1.0405289 52 Rb 1.0405289 0.1789692 -0.1839399 0.0848828 1.1072546 -0.1587756 -0.0948015 -0.2228504 1.1763970 53 Rb 1.0405289 -0.1789692 -0.1839399 -0.0848828 1.1072546 0.1587756 -0.0948015 0.2228504 1.1763970 54 Rb 1.1763970 0.0948015 0.2228504 0.1839399 1.0405289 0.1789692 0.1587756 0.0848828 1.1072546 55 Rb 1.1763970 -0.0948015 -0.2228504 -0.1839399 1.0405289 0.1789692 -0.1587756 0.0848828 1.1072546 56 Rb 1.1763970 -0.2228504 0.0948015 -0.1587756 1.1072546 -0.0848828 0.1839399 -0.1789692 1.0405289 57 Rb 1.1728466 0.1864501 0.0597560 0.0597560 1.1728466 0.1864501 0.1864501 0.0597560 1.1728466 58 Rb 1.1728466 -0.0597560 0.1864501 -0.1864501 1.1728466 -0.0597560 0.0597560 -0.1864501 1.1728466 59 Rb 1.1728466 -0.0597560 -0.1864501 -0.1864501 1.1728466 0.0597560 -0.0597560 0.1864501 1.1728466 60 Rb 1.1728466 0.0597560 -0.1864501 0.1864501 1.1728466 -0.0597560 -0.0597560 -0.1864501 1.1728466 61 Rb 1.1728466 -0.1864501 -0.0597560 -0.0597560 1.1728466 0.1864501 -0.1864501 0.0597560 1.1728466 62 Rb 1.1728466 0.1864501 -0.0597560 0.0597560 1.1728466 -0.1864501 -0.1864501 -0.0597560 1.1728466 63 Rb 1.1728466 -0.1864501 0.0597560 -0.0597560 1.1728466 -0.1864501 0.1864501 -0.0597560 1.1728466 64 Rb 1.1728466 0.0597560 0.1864501 0.1864501 1.1728466 0.0597560 0.0597560 0.1864501 1.1728466 ---------------------------------------------------------------------------- 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): 0.003 Solver_block: 100 / 320 - Time: 0.235 Solver_block: 200 / 320 - Time: 0.226 Solver_block: 300 / 320 - Time: 0.225 Solver_block: 320 / 320 - Time: 0.063 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.763 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) 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 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 18:42:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:42:59]------------------------- Compiled with OpenMP support (max 48 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 12.963823270000004 0.000000000000000 0.000000000000000 b 0.000000000000000 12.963823270000004 0.000000000000000 c 0.000000000000000 0.000000000000000 12.963823270000004 Atomic positions (fractional): 1 Si 0.56121213445931 0.92871517576004 0.81534739823411 28.085 2 Si 0.56121213445931 0.07128482423996 0.18465260176589 28.085 3 Si 0.92871517576004 0.81534739823411 0.56121213445931 28.085 4 Si 0.07128482423996 0.81534739823411 0.43878786554069 28.085 5 Si 0.81534739823411 0.56121213445931 0.92871517576004 28.085 6 Si 0.18465260176589 0.43878786554069 0.92871517576004 28.085 7 Si 0.93878786554069 0.68465260176589 0.42871517576004 28.085 8 Si 0.93878786554069 0.31534739823411 0.57128482423996 28.085 9 Si 0.06121213445931 0.68465260176589 0.57128482423996 28.085 10 Si 0.31534739823411 0.57128482423996 0.93878786554069 28.085 11 Si 0.57128482423996 0.06121213445931 0.68465260176589 28.085 12 Si 0.57128482423996 0.93878786554069 0.31534739823411 28.085 13 Si 0.68465260176589 0.42871517576004 0.93878786554069 28.085 14 Si 0.42871517576004 0.93878786554069 0.68465260176589 28.085 15 Si 0.68465260176589 0.57128482423996 0.06121213445931 28.085 16 Si 0.06607002560658 0.06607002560658 0.06607002560658 28.085 17 Si 0.42871517576004 0.06121213445931 0.31534739823411 28.085 18 Si 0.18465260176589 0.56121213445931 0.07128482423996 28.085 19 Si 0.81534739823411 0.43878786554069 0.07128482423996 28.085 20 Si 0.92871517576004 0.18465260176589 0.43878786554069 28.085 21 Si 0.07128482423996 0.18465260176589 0.56121213445931 28.085 22 Si 0.43878786554069 0.07128482423996 0.81534739823411 28.085 23 Si 0.43878786554069 0.92871517576004 0.18465260176589 28.085 24 Si 0.06121213445931 0.31534739823411 0.42871517576004 28.085 25 Si 0.56607002560658 0.56607002560658 0.56607002560658 28.085 26 Si 0.93392997439342 0.06607002560658 0.93392997439342 28.085 27 Si 0.06607002560658 0.93392997439342 0.93392997439342 28.085 28 Si 0.93392997439342 0.93392997439342 0.06607002560658 28.085 29 Si 0.56607002560658 0.43392997439342 0.43392997439342 28.085 30 Si 0.43392997439342 0.43392997439342 0.56607002560658 28.085 31 Si 0.43392997439342 0.56607002560658 0.43392997439342 28.085 32 Si 0.31534739823411 0.42871517576004 0.06121213445931 28.085 33 Rb 0.06530128744758 0.33624983508846 0.14128076816420 85.468 34 Rb 0.83624983508846 0.43469871255242 0.35871923183580 85.468 35 Rb 0.56530128744758 0.64128076816420 0.83624983508846 85.468 36 Rb 0.43469871255242 0.64128076816420 0.16375016491154 85.468 37 Rb 0.64128076816420 0.83624983508846 0.56530128744758 85.468 38 Rb 0.35871923183580 0.16375016491154 0.56530128744758 85.468 39 Rb 0.66375016491154 0.85871923183580 0.06530128744758 85.468 40 Rb 0.66375016491154 0.14128076816420 0.93469871255242 85.468 41 Rb 0.33624983508846 0.85871923183580 0.93469871255242 85.468 42 Rb 0.14128076816420 0.93469871255242 0.66375016491154 85.468 43 Rb 0.93469871255242 0.33624983508846 0.85871923183580 85.468 44 Rb 0.93469871255242 0.66375016491154 0.14128076816420 85.468 45 Rb 0.85871923183580 0.06530128744758 0.66375016491154 85.468 46 Rb 0.06530128744758 0.66375016491154 0.85871923183580 85.468 47 Rb 0.85871923183580 0.93469871255242 0.33624983508846 85.468 48 Rb 0.14128076816420 0.06530128744758 0.33624983508846 85.468 49 Rb 0.83624983508846 0.56530128744758 0.64128076816420 85.468 50 Rb 0.35871923183580 0.83624983508846 0.43469871255242 85.468 51 Rb 0.64128076816420 0.16375016491154 0.43469871255242 85.468 52 Rb 0.56530128744758 0.35871923183580 0.16375016491154 85.468 53 Rb 0.43469871255242 0.35871923183580 0.83624983508846 85.468 54 Rb 0.16375016491154 0.43469871255242 0.64128076816420 85.468 55 Rb 0.16375016491154 0.56530128744758 0.35871923183580 85.468 56 Rb 0.33624983508846 0.14128076816420 0.06530128744758 85.468 57 Rb 0.83292321747822 0.83292321747822 0.83292321747822 85.468 58 Rb 0.66707678252178 0.33292321747822 0.66707678252178 85.468 59 Rb 0.33292321747822 0.66707678252178 0.66707678252178 85.468 60 Rb 0.66707678252178 0.66707678252178 0.33292321747822 85.468 61 Rb 0.83292321747822 0.16707678252178 0.16707678252178 85.468 62 Rb 0.16707678252178 0.16707678252178 0.83292321747822 85.468 63 Rb 0.16707678252178 0.83292321747822 0.16707678252178 85.468 64 Rb 0.33292321747822 0.33292321747822 0.33292321747822 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.963823270000004 0.000000000000000 0.000000000000000 b 0.000000000000000 12.963823270000004 0.000000000000000 c 0.000000000000000 0.000000000000000 12.963823270000004 Atomic positions (fractional): 1 Si 0.56121213445931 0.92871517576004 0.81534739823411 28.085 > 1 2 Si 0.56121213445931 0.07128482423996 0.18465260176589 28.085 > 2 3 Si 0.92871517576004 0.81534739823411 0.56121213445931 28.085 > 3 4 Si 0.07128482423996 0.81534739823411 0.43878786554069 28.085 > 4 5 Si 0.81534739823411 0.56121213445931 0.92871517576004 28.085 > 5 6 Si 0.18465260176589 0.43878786554069 0.92871517576004 28.085 > 6 7 Si 0.93878786554069 0.68465260176589 0.42871517576004 28.085 > 7 8 Si 0.93878786554069 0.31534739823411 0.57128482423996 28.085 > 8 9 Si 0.06121213445931 0.68465260176589 0.57128482423996 28.085 > 9 10 Si 0.31534739823411 0.57128482423996 0.93878786554069 28.085 > 10 11 Si 0.57128482423996 0.06121213445931 0.68465260176589 28.085 > 11 12 Si 0.57128482423996 0.93878786554069 0.31534739823411 28.085 > 12 13 Si 0.68465260176589 0.42871517576004 0.93878786554069 28.085 > 13 14 Si 0.42871517576004 0.93878786554069 0.68465260176589 28.085 > 14 15 Si 0.68465260176589 0.57128482423996 0.06121213445931 28.085 > 15 16 Si 0.06607002560658 0.06607002560658 0.06607002560658 28.085 > 16 17 Si 0.42871517576004 0.06121213445931 0.31534739823411 28.085 > 17 18 Si 0.18465260176589 0.56121213445931 0.07128482423996 28.085 > 18 19 Si 0.81534739823411 0.43878786554069 0.07128482423996 28.085 > 19 20 Si 0.92871517576004 0.18465260176589 0.43878786554069 28.085 > 20 21 Si 0.07128482423996 0.18465260176589 0.56121213445931 28.085 > 21 22 Si 0.43878786554069 0.07128482423996 0.81534739823411 28.085 > 22 23 Si 0.43878786554069 0.92871517576004 0.18465260176589 28.085 > 23 24 Si 0.06121213445931 0.31534739823411 0.42871517576004 28.085 > 24 25 Si 0.56607002560658 0.56607002560658 0.56607002560658 28.085 > 25 26 Si 0.93392997439342 0.06607002560658 0.93392997439342 28.085 > 26 27 Si 0.06607002560658 0.93392997439342 0.93392997439342 28.085 > 27 28 Si 0.93392997439342 0.93392997439342 0.06607002560658 28.085 > 28 29 Si 0.56607002560658 0.43392997439342 0.43392997439342 28.085 > 29 30 Si 0.43392997439342 0.43392997439342 0.56607002560658 28.085 > 30 31 Si 0.43392997439342 0.56607002560658 0.43392997439342 28.085 > 31 32 Si 0.31534739823411 0.42871517576004 0.06121213445931 28.085 > 32 33 Rb 0.06530128744758 0.33624983508846 0.14128076816420 85.468 > 33 34 Rb 0.83624983508846 0.43469871255242 0.35871923183580 85.468 > 34 35 Rb 0.56530128744758 0.64128076816420 0.83624983508846 85.468 > 35 36 Rb 0.43469871255242 0.64128076816420 0.16375016491154 85.468 > 36 37 Rb 0.64128076816420 0.83624983508846 0.56530128744758 85.468 > 37 38 Rb 0.35871923183580 0.16375016491154 0.56530128744758 85.468 > 38 39 Rb 0.66375016491154 0.85871923183580 0.06530128744758 85.468 > 39 40 Rb 0.66375016491154 0.14128076816420 0.93469871255242 85.468 > 40 41 Rb 0.33624983508846 0.85871923183580 0.93469871255242 85.468 > 41 42 Rb 0.14128076816420 0.93469871255242 0.66375016491154 85.468 > 42 43 Rb 0.93469871255242 0.33624983508846 0.85871923183580 85.468 > 43 44 Rb 0.93469871255242 0.66375016491154 0.14128076816420 85.468 > 44 45 Rb 0.85871923183580 0.06530128744758 0.66375016491154 85.468 > 45 46 Rb 0.06530128744758 0.66375016491154 0.85871923183580 85.468 > 46 47 Rb 0.85871923183580 0.93469871255242 0.33624983508846 85.468 > 47 48 Rb 0.14128076816420 0.06530128744758 0.33624983508846 85.468 > 48 49 Rb 0.83624983508846 0.56530128744758 0.64128076816420 85.468 > 49 50 Rb 0.35871923183580 0.83624983508846 0.43469871255242 85.468 > 50 51 Rb 0.64128076816420 0.16375016491154 0.43469871255242 85.468 > 51 52 Rb 0.56530128744758 0.35871923183580 0.16375016491154 85.468 > 52 53 Rb 0.43469871255242 0.35871923183580 0.83624983508846 85.468 > 53 54 Rb 0.16375016491154 0.43469871255242 0.64128076816420 85.468 > 54 55 Rb 0.16375016491154 0.56530128744758 0.35871923183580 85.468 > 55 56 Rb 0.33624983508846 0.14128076816420 0.06530128744758 85.468 > 56 57 Rb 0.83292321747822 0.83292321747822 0.83292321747822 85.468 > 57 58 Rb 0.66707678252178 0.33292321747822 0.66707678252178 85.468 > 58 59 Rb 0.33292321747822 0.66707678252178 0.66707678252178 85.468 > 59 60 Rb 0.66707678252178 0.66707678252178 0.33292321747822 85.468 > 60 61 Rb 0.83292321747822 0.16707678252178 0.16707678252178 85.468 > 61 62 Rb 0.16707678252178 0.16707678252178 0.83292321747822 85.468 > 62 63 Rb 0.16707678252178 0.83292321747822 0.16707678252178 85.468 > 63 64 Rb 0.33292321747822 0.33292321747822 0.33292321747822 85.468 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.1423290 0.0000000 0.0000000 0.0000000 6.1423290 0.0000000 0.0000000 0.0000000 6.1423290 -------------------------- Born effective charges -------------------------- 1 Si -1.0712027 0.2936121 -0.2635031 0.4006849 -1.2305380 0.3056615 -0.3351823 0.4635362 -1.1096260 2 Si -1.0712027 -0.2936121 0.2635031 -0.4006849 -1.2305380 0.3056615 0.3351823 0.4635362 -1.1096260 3 Si -1.2305380 0.3056615 0.4006849 0.4635362 -1.1096260 -0.3351823 0.2936121 -0.2635031 -1.0712027 4 Si -1.2305380 -0.3056615 0.4006849 -0.4635362 -1.1096260 0.3351823 0.2936121 0.2635031 -1.0712027 5 Si -1.1096260 -0.3351823 0.4635362 -0.2635031 -1.0712027 0.2936121 0.3056615 0.4006849 -1.2305380 6 Si -1.1096260 -0.3351823 -0.4635362 -0.2635031 -1.0712027 -0.2936121 -0.3056615 -0.4006849 -1.2305380 7 Si -1.0712027 -0.2635031 -0.2936121 -0.3351823 -1.1096260 -0.4635362 -0.4006849 -0.3056615 -1.2305380 8 Si -1.0712027 0.2635031 0.2936121 0.3351823 -1.1096260 -0.4635362 0.4006849 -0.3056615 -1.2305380 9 Si -1.0712027 0.2635031 -0.2936121 0.3351823 -1.1096260 0.4635362 -0.4006849 0.3056615 -1.2305380 10 Si -1.1096260 -0.4635362 0.3351823 -0.3056615 -1.2305380 0.4006849 0.2635031 0.2936121 -1.0712027 11 Si -1.2305380 -0.4006849 0.3056615 -0.2936121 -1.0712027 0.2635031 0.4635362 0.3351823 -1.1096260 12 Si -1.2305380 0.4006849 -0.3056615 0.2936121 -1.0712027 0.2635031 -0.4635362 0.3351823 -1.1096260 13 Si -1.1096260 -0.4635362 -0.3351823 -0.3056615 -1.2305380 -0.4006849 -0.2635031 -0.2936121 -1.0712027 14 Si -1.2305380 -0.4006849 -0.3056615 -0.2936121 -1.0712027 -0.2635031 -0.4635362 -0.3351823 -1.1096260 15 Si -1.1096260 0.4635362 0.3351823 0.3056615 -1.2305380 -0.4006849 0.2635031 -0.2936121 -1.0712027 16 Si -1.0856606 -0.2805354 -0.2929406 -0.2929406 -1.0856606 -0.2805354 -0.2805354 -0.2929406 -1.0856606 17 Si -1.2305380 0.4006849 0.3056615 0.2936121 -1.0712027 -0.2635031 0.4635362 -0.3351823 -1.1096260 18 Si -1.1096260 0.3351823 0.4635362 0.2635031 -1.0712027 -0.2936121 0.3056615 -0.4006849 -1.2305380 19 Si -1.1096260 0.3351823 -0.4635362 0.2635031 -1.0712027 0.2936121 -0.3056615 0.4006849 -1.2305380 20 Si -1.2305380 -0.3056615 -0.4006849 -0.4635362 -1.1096260 -0.3351823 -0.2936121 -0.2635031 -1.0712027 21 Si -1.2305380 0.3056615 -0.4006849 0.4635362 -1.1096260 0.3351823 -0.2936121 0.2635031 -1.0712027 22 Si -1.0712027 0.2936121 0.2635031 0.4006849 -1.2305380 -0.3056615 0.3351823 -0.4635362 -1.1096260 23 Si -1.0712027 -0.2936121 -0.2635031 -0.4006849 -1.2305380 -0.3056615 -0.3351823 -0.4635362 -1.1096260 24 Si -1.0712027 -0.2635031 0.2936121 -0.3351823 -1.1096260 0.4635362 0.4006849 0.3056615 -1.2305380 25 Si -1.0856606 -0.2929406 -0.2805354 -0.2805354 -1.0856606 -0.2929406 -0.2929406 -0.2805354 -1.0856606 26 Si -1.0856606 0.2805354 -0.2929406 0.2929406 -1.0856606 0.2805354 -0.2805354 0.2929406 -1.0856606 27 Si -1.0856606 0.2805354 0.2929406 0.2929406 -1.0856606 -0.2805354 0.2805354 -0.2929406 -1.0856606 28 Si -1.0856606 -0.2805354 0.2929406 -0.2929406 -1.0856606 0.2805354 0.2805354 0.2929406 -1.0856606 29 Si -1.0856606 0.2929406 0.2805354 0.2805354 -1.0856606 -0.2929406 0.2929406 -0.2805354 -1.0856606 30 Si -1.0856606 -0.2929406 0.2805354 -0.2805354 -1.0856606 0.2929406 0.2929406 0.2805354 -1.0856606 31 Si -1.0856606 0.2929406 -0.2805354 0.2805354 -1.0856606 0.2929406 -0.2929406 0.2805354 -1.0856606 32 Si -1.1096260 0.4635362 -0.3351823 0.3056615 -1.2305380 0.4006849 -0.2635031 0.2936121 -1.0712027 33 Rb 1.0405289 0.1839399 -0.1789692 0.0948015 1.1763970 -0.2228504 -0.0848828 -0.1587756 1.1072546 34 Rb 1.1763970 -0.0948015 0.2228504 -0.1839399 1.0405289 -0.1789692 0.1587756 -0.0848828 1.1072546 35 Rb 1.0405289 -0.1789692 0.1839399 -0.0848828 1.1072546 -0.1587756 0.0948015 -0.2228504 1.1763970 36 Rb 1.0405289 0.1789692 0.1839399 0.0848828 1.1072546 0.1587756 0.0948015 0.2228504 1.1763970 37 Rb 1.1072546 -0.1587756 -0.0848828 -0.2228504 1.1763970 0.0948015 -0.1789692 0.1839399 1.0405289 38 Rb 1.1072546 -0.1587756 0.0848828 -0.2228504 1.1763970 -0.0948015 0.1789692 -0.1839399 1.0405289 39 Rb 1.1763970 -0.2228504 -0.0948015 -0.1587756 1.1072546 0.0848828 -0.1839399 0.1789692 1.0405289 40 Rb 1.1763970 0.2228504 0.0948015 0.1587756 1.1072546 0.0848828 0.1839399 0.1789692 1.0405289 41 Rb 1.1763970 0.2228504 -0.0948015 0.1587756 1.1072546 -0.0848828 -0.1839399 -0.1789692 1.0405289 42 Rb 1.1072546 0.0848828 0.1587756 0.1789692 1.0405289 0.1839399 0.2228504 0.0948015 1.1763970 43 Rb 1.0405289 -0.1839399 -0.1789692 -0.0948015 1.1763970 0.2228504 -0.0848828 0.1587756 1.1072546 44 Rb 1.0405289 0.1839399 0.1789692 0.0948015 1.1763970 0.2228504 0.0848828 0.1587756 1.1072546 45 Rb 1.1072546 0.0848828 -0.1587756 0.1789692 1.0405289 -0.1839399 -0.2228504 -0.0948015 1.1763970 46 Rb 1.0405289 -0.1839399 0.1789692 -0.0948015 1.1763970 -0.2228504 0.0848828 -0.1587756 1.1072546 47 Rb 1.1072546 -0.0848828 0.1587756 -0.1789692 1.0405289 -0.1839399 0.2228504 -0.0948015 1.1763970 48 Rb 1.1072546 -0.0848828 -0.1587756 -0.1789692 1.0405289 0.1839399 -0.2228504 0.0948015 1.1763970 49 Rb 1.1763970 0.0948015 -0.2228504 0.1839399 1.0405289 -0.1789692 -0.1587756 -0.0848828 1.1072546 50 Rb 1.1072546 0.1587756 -0.0848828 0.2228504 1.1763970 -0.0948015 -0.1789692 -0.1839399 1.0405289 51 Rb 1.1072546 0.1587756 0.0848828 0.2228504 1.1763970 0.0948015 0.1789692 0.1839399 1.0405289 52 Rb 1.0405289 0.1789692 -0.1839399 0.0848828 1.1072546 -0.1587756 -0.0948015 -0.2228504 1.1763970 53 Rb 1.0405289 -0.1789692 -0.1839399 -0.0848828 1.1072546 0.1587756 -0.0948015 0.2228504 1.1763970 54 Rb 1.1763970 0.0948015 0.2228504 0.1839399 1.0405289 0.1789692 0.1587756 0.0848828 1.1072546 55 Rb 1.1763970 -0.0948015 -0.2228504 -0.1839399 1.0405289 0.1789692 -0.1587756 0.0848828 1.1072546 56 Rb 1.1763970 -0.2228504 0.0948015 -0.1587756 1.1072546 -0.0848828 0.1839399 -0.1789692 1.0405289 57 Rb 1.1728466 0.1864501 0.0597560 0.0597560 1.1728466 0.1864501 0.1864501 0.0597560 1.1728466 58 Rb 1.1728466 -0.0597560 0.1864501 -0.1864501 1.1728466 -0.0597560 0.0597560 -0.1864501 1.1728466 59 Rb 1.1728466 -0.0597560 -0.1864501 -0.1864501 1.1728466 0.0597560 -0.0597560 0.1864501 1.1728466 60 Rb 1.1728466 0.0597560 -0.1864501 0.1864501 1.1728466 -0.0597560 -0.0597560 -0.1864501 1.1728466 61 Rb 1.1728466 -0.1864501 -0.0597560 -0.0597560 1.1728466 0.1864501 -0.1864501 0.0597560 1.1728466 62 Rb 1.1728466 0.1864501 -0.0597560 0.0597560 1.1728466 -0.1864501 -0.1864501 -0.0597560 1.1728466 63 Rb 1.1728466 -0.1864501 0.0597560 -0.0597560 1.1728466 -0.1864501 0.1864501 -0.0597560 1.1728466 64 Rb 1.1728466 0.0597560 0.1864501 0.1864501 1.1728466 0.0597560 0.0597560 0.1864501 1.1728466 ---------------------------------------------------------------------------- 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 (xxz) -0.00000000 (xxz) -0.00000000 (xzx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) 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 18:43:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:43:11]------------------------- Compiled with OpenMP support (max 48 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 12.963823270000004 0.000000000000000 0.000000000000000 b 0.000000000000000 12.963823270000004 0.000000000000000 c 0.000000000000000 0.000000000000000 12.963823270000004 Atomic positions (fractional): 1 Si 0.56121213445931 0.92871517576004 0.81534739823411 28.085 2 Si 0.56121213445931 0.07128482423996 0.18465260176589 28.085 3 Si 0.92871517576004 0.81534739823411 0.56121213445931 28.085 4 Si 0.07128482423996 0.81534739823411 0.43878786554069 28.085 5 Si 0.81534739823411 0.56121213445931 0.92871517576004 28.085 6 Si 0.18465260176589 0.43878786554069 0.92871517576004 28.085 7 Si 0.93878786554069 0.68465260176589 0.42871517576004 28.085 8 Si 0.93878786554069 0.31534739823411 0.57128482423996 28.085 9 Si 0.06121213445931 0.68465260176589 0.57128482423996 28.085 10 Si 0.31534739823411 0.57128482423996 0.93878786554069 28.085 11 Si 0.57128482423996 0.06121213445931 0.68465260176589 28.085 12 Si 0.57128482423996 0.93878786554069 0.31534739823411 28.085 13 Si 0.68465260176589 0.42871517576004 0.93878786554069 28.085 14 Si 0.42871517576004 0.93878786554069 0.68465260176589 28.085 15 Si 0.68465260176589 0.57128482423996 0.06121213445931 28.085 16 Si 0.06607002560658 0.06607002560658 0.06607002560658 28.085 17 Si 0.42871517576004 0.06121213445931 0.31534739823411 28.085 18 Si 0.18465260176589 0.56121213445931 0.07128482423996 28.085 19 Si 0.81534739823411 0.43878786554069 0.07128482423996 28.085 20 Si 0.92871517576004 0.18465260176589 0.43878786554069 28.085 21 Si 0.07128482423996 0.18465260176589 0.56121213445931 28.085 22 Si 0.43878786554069 0.07128482423996 0.81534739823411 28.085 23 Si 0.43878786554069 0.92871517576004 0.18465260176589 28.085 24 Si 0.06121213445931 0.31534739823411 0.42871517576004 28.085 25 Si 0.56607002560658 0.56607002560658 0.56607002560658 28.085 26 Si 0.93392997439342 0.06607002560658 0.93392997439342 28.085 27 Si 0.06607002560658 0.93392997439342 0.93392997439342 28.085 28 Si 0.93392997439342 0.93392997439342 0.06607002560658 28.085 29 Si 0.56607002560658 0.43392997439342 0.43392997439342 28.085 30 Si 0.43392997439342 0.43392997439342 0.56607002560658 28.085 31 Si 0.43392997439342 0.56607002560658 0.43392997439342 28.085 32 Si 0.31534739823411 0.42871517576004 0.06121213445931 28.085 33 Rb 0.06530128744758 0.33624983508846 0.14128076816420 85.468 34 Rb 0.83624983508846 0.43469871255242 0.35871923183580 85.468 35 Rb 0.56530128744758 0.64128076816420 0.83624983508846 85.468 36 Rb 0.43469871255242 0.64128076816420 0.16375016491154 85.468 37 Rb 0.64128076816420 0.83624983508846 0.56530128744758 85.468 38 Rb 0.35871923183580 0.16375016491154 0.56530128744758 85.468 39 Rb 0.66375016491154 0.85871923183580 0.06530128744758 85.468 40 Rb 0.66375016491154 0.14128076816420 0.93469871255242 85.468 41 Rb 0.33624983508846 0.85871923183580 0.93469871255242 85.468 42 Rb 0.14128076816420 0.93469871255242 0.66375016491154 85.468 43 Rb 0.93469871255242 0.33624983508846 0.85871923183580 85.468 44 Rb 0.93469871255242 0.66375016491154 0.14128076816420 85.468 45 Rb 0.85871923183580 0.06530128744758 0.66375016491154 85.468 46 Rb 0.06530128744758 0.66375016491154 0.85871923183580 85.468 47 Rb 0.85871923183580 0.93469871255242 0.33624983508846 85.468 48 Rb 0.14128076816420 0.06530128744758 0.33624983508846 85.468 49 Rb 0.83624983508846 0.56530128744758 0.64128076816420 85.468 50 Rb 0.35871923183580 0.83624983508846 0.43469871255242 85.468 51 Rb 0.64128076816420 0.16375016491154 0.43469871255242 85.468 52 Rb 0.56530128744758 0.35871923183580 0.16375016491154 85.468 53 Rb 0.43469871255242 0.35871923183580 0.83624983508846 85.468 54 Rb 0.16375016491154 0.43469871255242 0.64128076816420 85.468 55 Rb 0.16375016491154 0.56530128744758 0.35871923183580 85.468 56 Rb 0.33624983508846 0.14128076816420 0.06530128744758 85.468 57 Rb 0.83292321747822 0.83292321747822 0.83292321747822 85.468 58 Rb 0.66707678252178 0.33292321747822 0.66707678252178 85.468 59 Rb 0.33292321747822 0.66707678252178 0.66707678252178 85.468 60 Rb 0.66707678252178 0.66707678252178 0.33292321747822 85.468 61 Rb 0.83292321747822 0.16707678252178 0.16707678252178 85.468 62 Rb 0.16707678252178 0.16707678252178 0.83292321747822 85.468 63 Rb 0.16707678252178 0.83292321747822 0.16707678252178 85.468 64 Rb 0.33292321747822 0.33292321747822 0.33292321747822 85.468 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.963823270000004 0.000000000000000 0.000000000000000 b 0.000000000000000 12.963823270000004 0.000000000000000 c 0.000000000000000 0.000000000000000 12.963823270000004 Atomic positions (fractional): 1 Si 0.56121213445931 0.92871517576004 0.81534739823411 28.085 > 1 2 Si 0.56121213445931 0.07128482423996 0.18465260176589 28.085 > 2 3 Si 0.92871517576004 0.81534739823411 0.56121213445931 28.085 > 3 4 Si 0.07128482423996 0.81534739823411 0.43878786554069 28.085 > 4 5 Si 0.81534739823411 0.56121213445931 0.92871517576004 28.085 > 5 6 Si 0.18465260176589 0.43878786554069 0.92871517576004 28.085 > 6 7 Si 0.93878786554069 0.68465260176589 0.42871517576004 28.085 > 7 8 Si 0.93878786554069 0.31534739823411 0.57128482423996 28.085 > 8 9 Si 0.06121213445931 0.68465260176589 0.57128482423996 28.085 > 9 10 Si 0.31534739823411 0.57128482423996 0.93878786554069 28.085 > 10 11 Si 0.57128482423996 0.06121213445931 0.68465260176589 28.085 > 11 12 Si 0.57128482423996 0.93878786554069 0.31534739823411 28.085 > 12 13 Si 0.68465260176589 0.42871517576004 0.93878786554069 28.085 > 13 14 Si 0.42871517576004 0.93878786554069 0.68465260176589 28.085 > 14 15 Si 0.68465260176589 0.57128482423996 0.06121213445931 28.085 > 15 16 Si 0.06607002560658 0.06607002560658 0.06607002560658 28.085 > 16 17 Si 0.42871517576004 0.06121213445931 0.31534739823411 28.085 > 17 18 Si 0.18465260176589 0.56121213445931 0.07128482423996 28.085 > 18 19 Si 0.81534739823411 0.43878786554069 0.07128482423996 28.085 > 19 20 Si 0.92871517576004 0.18465260176589 0.43878786554069 28.085 > 20 21 Si 0.07128482423996 0.18465260176589 0.56121213445931 28.085 > 21 22 Si 0.43878786554069 0.07128482423996 0.81534739823411 28.085 > 22 23 Si 0.43878786554069 0.92871517576004 0.18465260176589 28.085 > 23 24 Si 0.06121213445931 0.31534739823411 0.42871517576004 28.085 > 24 25 Si 0.56607002560658 0.56607002560658 0.56607002560658 28.085 > 25 26 Si 0.93392997439342 0.06607002560658 0.93392997439342 28.085 > 26 27 Si 0.06607002560658 0.93392997439342 0.93392997439342 28.085 > 27 28 Si 0.93392997439342 0.93392997439342 0.06607002560658 28.085 > 28 29 Si 0.56607002560658 0.43392997439342 0.43392997439342 28.085 > 29 30 Si 0.43392997439342 0.43392997439342 0.56607002560658 28.085 > 30 31 Si 0.43392997439342 0.56607002560658 0.43392997439342 28.085 > 31 32 Si 0.31534739823411 0.42871517576004 0.06121213445931 28.085 > 32 33 Rb 0.06530128744758 0.33624983508846 0.14128076816420 85.468 > 33 34 Rb 0.83624983508846 0.43469871255242 0.35871923183580 85.468 > 34 35 Rb 0.56530128744758 0.64128076816420 0.83624983508846 85.468 > 35 36 Rb 0.43469871255242 0.64128076816420 0.16375016491154 85.468 > 36 37 Rb 0.64128076816420 0.83624983508846 0.56530128744758 85.468 > 37 38 Rb 0.35871923183580 0.16375016491154 0.56530128744758 85.468 > 38 39 Rb 0.66375016491154 0.85871923183580 0.06530128744758 85.468 > 39 40 Rb 0.66375016491154 0.14128076816420 0.93469871255242 85.468 > 40 41 Rb 0.33624983508846 0.85871923183580 0.93469871255242 85.468 > 41 42 Rb 0.14128076816420 0.93469871255242 0.66375016491154 85.468 > 42 43 Rb 0.93469871255242 0.33624983508846 0.85871923183580 85.468 > 43 44 Rb 0.93469871255242 0.66375016491154 0.14128076816420 85.468 > 44 45 Rb 0.85871923183580 0.06530128744758 0.66375016491154 85.468 > 45 46 Rb 0.06530128744758 0.66375016491154 0.85871923183580 85.468 > 46 47 Rb 0.85871923183580 0.93469871255242 0.33624983508846 85.468 > 47 48 Rb 0.14128076816420 0.06530128744758 0.33624983508846 85.468 > 48 49 Rb 0.83624983508846 0.56530128744758 0.64128076816420 85.468 > 49 50 Rb 0.35871923183580 0.83624983508846 0.43469871255242 85.468 > 50 51 Rb 0.64128076816420 0.16375016491154 0.43469871255242 85.468 > 51 52 Rb 0.56530128744758 0.35871923183580 0.16375016491154 85.468 > 52 53 Rb 0.43469871255242 0.35871923183580 0.83624983508846 85.468 > 53 54 Rb 0.16375016491154 0.43469871255242 0.64128076816420 85.468 > 54 55 Rb 0.16375016491154 0.56530128744758 0.35871923183580 85.468 > 55 56 Rb 0.33624983508846 0.14128076816420 0.06530128744758 85.468 > 56 57 Rb 0.83292321747822 0.83292321747822 0.83292321747822 85.468 > 57 58 Rb 0.66707678252178 0.33292321747822 0.66707678252178 85.468 > 58 59 Rb 0.33292321747822 0.66707678252178 0.66707678252178 85.468 > 59 60 Rb 0.66707678252178 0.66707678252178 0.33292321747822 85.468 > 60 61 Rb 0.83292321747822 0.16707678252178 0.16707678252178 85.468 > 61 62 Rb 0.16707678252178 0.16707678252178 0.83292321747822 85.468 > 62 63 Rb 0.16707678252178 0.83292321747822 0.16707678252178 85.468 > 63 64 Rb 0.33292321747822 0.33292321747822 0.33292321747822 85.468 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.1423290 0.0000000 0.0000000 0.0000000 6.1423290 0.0000000 0.0000000 0.0000000 6.1423290 -------------------------- Born effective charges -------------------------- 1 Si -1.0712027 0.2936121 -0.2635031 0.4006849 -1.2305380 0.3056615 -0.3351823 0.4635362 -1.1096260 2 Si -1.0712027 -0.2936121 0.2635031 -0.4006849 -1.2305380 0.3056615 0.3351823 0.4635362 -1.1096260 3 Si -1.2305380 0.3056615 0.4006849 0.4635362 -1.1096260 -0.3351823 0.2936121 -0.2635031 -1.0712027 4 Si -1.2305380 -0.3056615 0.4006849 -0.4635362 -1.1096260 0.3351823 0.2936121 0.2635031 -1.0712027 5 Si -1.1096260 -0.3351823 0.4635362 -0.2635031 -1.0712027 0.2936121 0.3056615 0.4006849 -1.2305380 6 Si -1.1096260 -0.3351823 -0.4635362 -0.2635031 -1.0712027 -0.2936121 -0.3056615 -0.4006849 -1.2305380 7 Si -1.0712027 -0.2635031 -0.2936121 -0.3351823 -1.1096260 -0.4635362 -0.4006849 -0.3056615 -1.2305380 8 Si -1.0712027 0.2635031 0.2936121 0.3351823 -1.1096260 -0.4635362 0.4006849 -0.3056615 -1.2305380 9 Si -1.0712027 0.2635031 -0.2936121 0.3351823 -1.1096260 0.4635362 -0.4006849 0.3056615 -1.2305380 10 Si -1.1096260 -0.4635362 0.3351823 -0.3056615 -1.2305380 0.4006849 0.2635031 0.2936121 -1.0712027 11 Si -1.2305380 -0.4006849 0.3056615 -0.2936121 -1.0712027 0.2635031 0.4635362 0.3351823 -1.1096260 12 Si -1.2305380 0.4006849 -0.3056615 0.2936121 -1.0712027 0.2635031 -0.4635362 0.3351823 -1.1096260 13 Si -1.1096260 -0.4635362 -0.3351823 -0.3056615 -1.2305380 -0.4006849 -0.2635031 -0.2936121 -1.0712027 14 Si -1.2305380 -0.4006849 -0.3056615 -0.2936121 -1.0712027 -0.2635031 -0.4635362 -0.3351823 -1.1096260 15 Si -1.1096260 0.4635362 0.3351823 0.3056615 -1.2305380 -0.4006849 0.2635031 -0.2936121 -1.0712027 16 Si -1.0856606 -0.2805354 -0.2929406 -0.2929406 -1.0856606 -0.2805354 -0.2805354 -0.2929406 -1.0856606 17 Si -1.2305380 0.4006849 0.3056615 0.2936121 -1.0712027 -0.2635031 0.4635362 -0.3351823 -1.1096260 18 Si -1.1096260 0.3351823 0.4635362 0.2635031 -1.0712027 -0.2936121 0.3056615 -0.4006849 -1.2305380 19 Si -1.1096260 0.3351823 -0.4635362 0.2635031 -1.0712027 0.2936121 -0.3056615 0.4006849 -1.2305380 20 Si -1.2305380 -0.3056615 -0.4006849 -0.4635362 -1.1096260 -0.3351823 -0.2936121 -0.2635031 -1.0712027 21 Si -1.2305380 0.3056615 -0.4006849 0.4635362 -1.1096260 0.3351823 -0.2936121 0.2635031 -1.0712027 22 Si -1.0712027 0.2936121 0.2635031 0.4006849 -1.2305380 -0.3056615 0.3351823 -0.4635362 -1.1096260 23 Si -1.0712027 -0.2936121 -0.2635031 -0.4006849 -1.2305380 -0.3056615 -0.3351823 -0.4635362 -1.1096260 24 Si -1.0712027 -0.2635031 0.2936121 -0.3351823 -1.1096260 0.4635362 0.4006849 0.3056615 -1.2305380 25 Si -1.0856606 -0.2929406 -0.2805354 -0.2805354 -1.0856606 -0.2929406 -0.2929406 -0.2805354 -1.0856606 26 Si -1.0856606 0.2805354 -0.2929406 0.2929406 -1.0856606 0.2805354 -0.2805354 0.2929406 -1.0856606 27 Si -1.0856606 0.2805354 0.2929406 0.2929406 -1.0856606 -0.2805354 0.2805354 -0.2929406 -1.0856606 28 Si -1.0856606 -0.2805354 0.2929406 -0.2929406 -1.0856606 0.2805354 0.2805354 0.2929406 -1.0856606 29 Si -1.0856606 0.2929406 0.2805354 0.2805354 -1.0856606 -0.2929406 0.2929406 -0.2805354 -1.0856606 30 Si -1.0856606 -0.2929406 0.2805354 -0.2805354 -1.0856606 0.2929406 0.2929406 0.2805354 -1.0856606 31 Si -1.0856606 0.2929406 -0.2805354 0.2805354 -1.0856606 0.2929406 -0.2929406 0.2805354 -1.0856606 32 Si -1.1096260 0.4635362 -0.3351823 0.3056615 -1.2305380 0.4006849 -0.2635031 0.2936121 -1.0712027 33 Rb 1.0405289 0.1839399 -0.1789692 0.0948015 1.1763970 -0.2228504 -0.0848828 -0.1587756 1.1072546 34 Rb 1.1763970 -0.0948015 0.2228504 -0.1839399 1.0405289 -0.1789692 0.1587756 -0.0848828 1.1072546 35 Rb 1.0405289 -0.1789692 0.1839399 -0.0848828 1.1072546 -0.1587756 0.0948015 -0.2228504 1.1763970 36 Rb 1.0405289 0.1789692 0.1839399 0.0848828 1.1072546 0.1587756 0.0948015 0.2228504 1.1763970 37 Rb 1.1072546 -0.1587756 -0.0848828 -0.2228504 1.1763970 0.0948015 -0.1789692 0.1839399 1.0405289 38 Rb 1.1072546 -0.1587756 0.0848828 -0.2228504 1.1763970 -0.0948015 0.1789692 -0.1839399 1.0405289 39 Rb 1.1763970 -0.2228504 -0.0948015 -0.1587756 1.1072546 0.0848828 -0.1839399 0.1789692 1.0405289 40 Rb 1.1763970 0.2228504 0.0948015 0.1587756 1.1072546 0.0848828 0.1839399 0.1789692 1.0405289 41 Rb 1.1763970 0.2228504 -0.0948015 0.1587756 1.1072546 -0.0848828 -0.1839399 -0.1789692 1.0405289 42 Rb 1.1072546 0.0848828 0.1587756 0.1789692 1.0405289 0.1839399 0.2228504 0.0948015 1.1763970 43 Rb 1.0405289 -0.1839399 -0.1789692 -0.0948015 1.1763970 0.2228504 -0.0848828 0.1587756 1.1072546 44 Rb 1.0405289 0.1839399 0.1789692 0.0948015 1.1763970 0.2228504 0.0848828 0.1587756 1.1072546 45 Rb 1.1072546 0.0848828 -0.1587756 0.1789692 1.0405289 -0.1839399 -0.2228504 -0.0948015 1.1763970 46 Rb 1.0405289 -0.1839399 0.1789692 -0.0948015 1.1763970 -0.2228504 0.0848828 -0.1587756 1.1072546 47 Rb 1.1072546 -0.0848828 0.1587756 -0.1789692 1.0405289 -0.1839399 0.2228504 -0.0948015 1.1763970 48 Rb 1.1072546 -0.0848828 -0.1587756 -0.1789692 1.0405289 0.1839399 -0.2228504 0.0948015 1.1763970 49 Rb 1.1763970 0.0948015 -0.2228504 0.1839399 1.0405289 -0.1789692 -0.1587756 -0.0848828 1.1072546 50 Rb 1.1072546 0.1587756 -0.0848828 0.2228504 1.1763970 -0.0948015 -0.1789692 -0.1839399 1.0405289 51 Rb 1.1072546 0.1587756 0.0848828 0.2228504 1.1763970 0.0948015 0.1789692 0.1839399 1.0405289 52 Rb 1.0405289 0.1789692 -0.1839399 0.0848828 1.1072546 -0.1587756 -0.0948015 -0.2228504 1.1763970 53 Rb 1.0405289 -0.1789692 -0.1839399 -0.0848828 1.1072546 0.1587756 -0.0948015 0.2228504 1.1763970 54 Rb 1.1763970 0.0948015 0.2228504 0.1839399 1.0405289 0.1789692 0.1587756 0.0848828 1.1072546 55 Rb 1.1763970 -0.0948015 -0.2228504 -0.1839399 1.0405289 0.1789692 -0.1587756 0.0848828 1.1072546 56 Rb 1.1763970 -0.2228504 0.0948015 -0.1587756 1.1072546 -0.0848828 0.1839399 -0.1789692 1.0405289 57 Rb 1.1728466 0.1864501 0.0597560 0.0597560 1.1728466 0.1864501 0.1864501 0.0597560 1.1728466 58 Rb 1.1728466 -0.0597560 0.1864501 -0.1864501 1.1728466 -0.0597560 0.0597560 -0.1864501 1.1728466 59 Rb 1.1728466 -0.0597560 -0.1864501 -0.1864501 1.1728466 0.0597560 -0.0597560 0.1864501 1.1728466 60 Rb 1.1728466 0.0597560 -0.1864501 0.1864501 1.1728466 -0.0597560 -0.0597560 -0.1864501 1.1728466 61 Rb 1.1728466 -0.1864501 -0.0597560 -0.0597560 1.1728466 0.1864501 -0.1864501 0.0597560 1.1728466 62 Rb 1.1728466 0.1864501 -0.0597560 0.0597560 1.1728466 -0.1864501 -0.1864501 -0.0597560 1.1728466 63 Rb 1.1728466 -0.1864501 0.0597560 -0.0597560 1.1728466 -0.1864501 0.1864501 -0.0597560 1.1728466 64 Rb 1.1728466 0.0597560 0.1864501 0.1864501 1.1728466 0.0597560 0.0597560 0.1864501 1.1728466 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxz) -0.00000000 (xxz) -0.00000000 (xzx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.32, Number of G-points: 305, Lambda: 0.08 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 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-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 0.870 ( 0.000 0.000 0.000) 0.000 0.870 ( -0.000 -0.000 0.000) 0.000 0.870 ( 0.000 0.000 0.000) 0.000 0.888 ( 0.000 -0.000 0.000) 0.000 0.888 ( 0.000 -0.000 0.000) 0.000 0.888 ( -0.000 -0.000 0.000) 0.000 1.217 ( 0.000 0.000 0.000) 0.000 1.217 ( -0.000 -0.000 0.000) 0.000 1.217 ( -0.000 -0.000 0.000) 0.000 1.249 ( -0.000 -0.000 0.000) 0.000 1.249 ( 0.000 -0.000 0.000) 0.000 1.249 ( 0.000 0.000 0.000) 0.000 1.394 ( 0.000 0.000 0.000) 0.000 1.394 ( 0.000 0.000 0.000) 0.000 1.394 ( 0.000 0.000 0.000) 0.000 1.442 ( -0.000 -0.000 0.000) 0.000 1.442 ( -0.000 0.000 0.000) 0.000 1.442 ( -0.000 0.000 0.000) 0.000 1.444 ( 0.000 0.000 0.000) 0.000 1.444 ( -0.000 0.000 0.000) 0.000 1.499 ( 0.000 0.000 0.000) 0.000 1.499 ( 0.000 0.000 0.000) 0.000 1.499 ( -0.000 -0.000 0.000) 0.000 1.508 ( 0.000 0.000 0.000) 0.000 1.508 ( 0.000 0.000 0.000) 0.000 1.508 ( 0.000 0.000 0.000) 0.000 1.525 ( 0.000 -0.000 0.000) 0.000 1.525 ( -0.000 0.000 0.000) 0.000 1.600 ( -0.000 -0.000 0.000) 0.000 1.600 ( 0.000 0.000 0.000) 0.000 1.614 ( 0.000 0.000 0.000) 0.000 1.614 ( 0.000 0.000 0.000) 0.000 1.614 ( -0.000 -0.000 0.000) 0.000 1.621 ( -0.000 -0.000 0.000) 0.000 1.621 ( 0.000 0.000 0.000) 0.000 1.621 ( 0.000 0.000 0.000) 0.000 1.625 ( 0.000 0.000 0.000) 0.000 1.625 ( 0.000 0.000 0.000) 0.000 1.625 ( 0.000 0.000 0.000) 0.000 1.725 ( 0.000 0.000 0.000) 0.000 1.725 ( 0.000 -0.000 0.000) 0.000 1.725 ( 0.000 0.000 0.000) 0.000 1.726 ( -0.000 -0.000 0.000) 0.000 1.741 ( 0.000 0.000 0.000) 0.000 1.797 ( -0.000 -0.000 0.000) 0.000 1.797 ( -0.000 -0.000 0.000) 0.000 1.797 ( 0.000 0.000 0.000) 0.000 1.816 ( 0.000 -0.000 0.000) 0.000 1.816 ( 0.000 0.000 0.000) 0.000 1.816 ( 0.000 0.000 0.000) 0.000 1.862 ( -0.000 -0.000 0.000) 0.000 1.862 ( -0.000 -0.000 0.000) 0.000 1.885 ( 0.000 0.000 0.000) 0.000 1.887 ( 0.000 0.000 0.000) 0.000 1.887 ( 0.000 0.000 0.000) 0.000 1.887 ( -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 1.890 ( -0.000 0.000 0.000) 0.000 1.918 ( 0.000 -0.000 0.000) 0.000 1.918 ( -0.000 -0.000 0.000) 0.000 1.918 ( 0.000 0.000 0.000) 0.000 2.105 ( 0.000 0.000 0.000) 0.000 2.105 ( -0.000 0.000 0.000) 0.000 2.105 ( -0.000 -0.000 0.000) 0.000 2.133 ( 0.000 0.000 0.000) 0.000 2.133 ( 0.000 0.000 0.000) 0.000 2.169 ( 0.000 -0.000 0.000) 0.000 2.169 ( -0.000 -0.000 0.000) 0.000 2.169 ( 0.000 0.000 0.000) 0.000 2.181 ( 0.000 0.000 0.000) 0.000 2.181 ( -0.000 -0.000 0.000) 0.000 2.181 ( 0.000 -0.000 0.000) 0.000 2.194 ( 0.000 0.000 0.000) 0.000 2.194 ( -0.000 -0.000 0.000) 0.000 2.194 ( 0.000 0.000 0.000) 0.000 2.197 ( 0.000 -0.000 0.000) 0.000 2.254 ( 0.000 0.000 0.000) 0.000 2.254 ( 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 2.310 ( -0.000 -0.000 0.000) 0.000 2.345 ( 0.000 0.000 0.000) 0.000 2.345 ( -0.000 0.000 0.000) 0.000 2.440 ( 0.000 0.000 0.000) 0.000 2.528 ( 0.000 0.000 0.000) 0.000 2.738 ( 0.000 0.000 0.000) 0.000 2.833 ( 0.000 0.000 0.000) 0.000 2.833 ( 0.000 0.000 0.000) 0.000 2.833 ( 0.000 0.000 0.000) 0.000 2.847 ( 0.000 0.000 0.000) 0.000 2.847 ( 0.000 0.000 0.000) 0.000 3.215 ( 0.000 0.000 0.000) 0.000 3.215 ( 0.000 0.000 0.000) 0.000 3.215 ( -0.000 -0.000 0.000) 0.000 3.288 ( 0.000 0.000 0.000) 0.000 3.288 ( -0.000 -0.000 0.000) 0.000 3.288 ( -0.000 -0.000 0.000) 0.000 3.316 ( 0.000 0.000 0.000) 0.000 3.316 ( 0.000 0.000 0.000) 0.000 3.316 ( 0.000 0.000 0.000) 0.000 3.332 ( 0.000 0.000 0.000) 0.000 3.332 ( 0.000 0.000 0.000) 0.000 3.332 ( 0.000 0.000 0.000) 0.000 3.393 ( -0.000 0.000 0.000) 0.000 3.393 ( 0.000 0.000 0.000) 0.000 3.393 ( 0.000 -0.000 0.000) 0.000 3.402 ( -0.000 0.000 0.000) 0.000 3.402 ( -0.000 -0.000 0.000) 0.000 3.402 ( 0.000 0.000 0.000) 0.000 3.499 ( -0.000 -0.000 0.000) 0.000 3.499 ( 0.000 -0.000 0.000) 0.000 3.499 ( -0.000 0.000 0.000) 0.000 3.580 ( 0.000 0.000 0.000) 0.000 3.580 ( 0.000 -0.000 0.000) 0.000 3.580 ( 0.000 0.000 0.000) 0.000 3.658 ( 0.000 -0.000 0.000) 0.000 3.658 ( 0.000 0.000 0.000) 0.000 3.694 ( -0.000 -0.000 0.000) 0.000 3.694 ( 0.000 0.000 0.000) 0.000 3.694 ( 0.000 0.000 0.000) 0.000 3.737 ( 0.000 0.000 0.000) 0.000 3.782 ( 0.000 0.000 0.000) 0.000 3.782 ( 0.000 0.000 0.000) 0.000 3.782 ( -0.000 0.000 0.000) 0.000 3.799 ( 0.000 0.000 0.000) 0.000 3.799 ( -0.000 0.000 0.000) 0.000 3.799 ( 0.000 0.000 0.000) 0.000 3.804 ( 0.000 -0.000 0.000) 0.000 3.804 ( 0.000 -0.000 0.000) 0.000 3.804 ( 0.000 0.000 0.000) 0.000 3.854 ( -0.000 0.000 0.000) 0.000 3.854 ( -0.000 -0.000 0.000) 0.000 3.854 ( 0.000 -0.000 0.000) 0.000 3.945 ( 0.000 0.000 0.000) 0.000 3.945 ( 0.000 0.000 0.000) 0.000 4.000 ( 0.000 0.000 0.000) 0.000 4.000 ( 0.000 0.000 0.000) 0.000 4.000 ( 0.000 -0.000 0.000) 0.000 4.015 ( 0.000 -0.000 0.000) 0.000 8.165 ( 0.000 0.000 0.000) 0.000 8.165 ( 0.000 0.000 0.000) 0.000 8.165 ( 0.000 0.000 0.000) 0.000 8.258 ( 0.000 0.000 0.000) 0.000 8.258 ( 0.000 0.000 0.000) 0.000 8.264 ( 0.000 0.000 0.000) 0.000 8.463 ( 0.000 -0.000 0.000) 0.000 8.463 ( 0.000 0.000 0.000) 0.000 8.472 ( -0.000 0.000 0.000) 0.000 8.472 ( 0.000 0.000 0.000) 0.000 8.513 ( 0.000 -0.000 0.000) 0.000 8.513 ( 0.000 -0.000 0.000) 0.000 8.513 ( 0.000 0.000 0.000) 0.000 8.519 ( 0.000 0.000 0.000) 0.000 8.519 ( -0.000 -0.000 0.000) 0.000 8.546 ( -0.000 -0.000 0.000) 0.000 10.128 ( 0.000 0.000 0.000) 0.000 10.128 ( 0.000 -0.000 0.000) 0.000 10.128 ( 0.000 -0.000 0.000) 0.000 10.179 ( 0.000 -0.000 0.000) 0.000 10.196 ( 0.000 0.000 0.000) 0.000 10.196 ( 0.000 0.000 0.000) 0.000 10.702 ( 0.000 -0.000 0.000) 0.000 10.702 ( 0.000 -0.000 0.000) 0.000 10.702 ( 0.000 0.000 0.000) 0.000 10.703 ( 0.000 0.000 0.000) 0.000 10.703 ( -0.000 -0.000 0.000) 0.000 10.703 ( 0.000 0.000 0.000) 0.000 10.807 ( 0.000 0.000 0.000) 0.000 10.807 ( -0.000 -0.000 0.000) 0.000 10.807 ( 0.000 0.000 0.000) 0.000 10.821 ( 0.000 0.000 0.000) 0.000 10.821 ( -0.000 -0.000 0.000) 0.000 10.821 ( -0.000 -0.000 0.000) 0.000 10.823 ( 0.000 -0.000 0.000) 0.000 10.823 ( 0.000 0.000 0.000) 0.000 10.823 ( 0.000 0.000 0.000) 0.000 10.826 ( 0.000 0.000 0.000) 0.000 10.826 ( 0.000 -0.000 0.000) 0.000 10.826 ( -0.000 -0.000 0.000) 0.000 14.286 ( 0.000 0.000 0.000) 0.000 14.290 ( 0.000 -0.000 0.000) 0.000 14.290 ( 0.000 0.000 0.000) 0.000 14.290 ( -0.000 -0.000 0.000) 0.000 14.291 ( 0.000 0.000 0.000) 0.000 14.291 ( -0.000 -0.000 0.000) 0.000 14.303 ( 0.000 0.000 0.000) 0.000 14.303 ( -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 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.301 ( 15.107 0.000 0.000) 15.107 0.301 ( 15.107 0.000 0.000) 15.107 0.632 ( 31.566 0.000 0.000) 31.566 0.766 ( -7.395 0.000 0.000) 7.395 0.766 ( -7.395 0.000 0.000) 7.395 0.968 ( 8.863 0.000 0.000) 8.863 0.994 ( 6.317 0.000 0.000) 6.317 0.994 ( 6.317 0.000 0.000) 6.317 0.995 ( 9.587 0.000 0.000) 9.587 1.176 ( -1.615 0.000 0.000) 1.615 1.176 ( -1.615 0.000 0.000) 1.615 1.223 ( 0.206 0.000 0.000) 0.206 1.262 ( 0.012 0.000 0.000) 0.012 1.281 ( 0.103 0.000 0.000) 0.103 1.281 ( 0.103 0.000 0.000) 0.103 1.344 ( -3.124 0.000 0.000) 3.124 1.377 ( -0.702 0.000 0.000) 0.702 1.377 ( -0.702 0.000 0.000) 0.702 1.410 ( -1.518 0.000 0.000) 1.518 1.410 ( -1.518 0.000 0.000) 1.518 1.422 ( -2.653 0.000 0.000) 2.653 1.422 ( -2.607 0.000 0.000) 2.607 1.435 ( -1.650 0.000 0.000) 1.650 1.479 ( -1.312 0.000 0.000) 1.312 1.488 ( -0.813 0.000 0.000) 0.813 1.488 ( -0.813 0.000 0.000) 0.813 1.492 ( -3.071 0.000 0.000) 3.071 1.509 ( 0.940 0.000 0.000) 0.940 1.513 ( -0.100 0.000 0.000) 0.100 1.513 ( -0.100 0.000 0.000) 0.100 1.560 ( -3.748 0.000 0.000) 3.748 1.563 ( 1.869 0.000 0.000) 1.869 1.577 ( -2.407 0.000 0.000) 2.407 1.577 ( -2.407 0.000 0.000) 2.407 1.579 ( -3.396 0.000 0.000) 3.396 1.585 ( -1.141 0.000 0.000) 1.141 1.619 ( -1.604 0.000 0.000) 1.604 1.619 ( -1.604 0.000 0.000) 1.604 1.621 ( -0.356 0.000 0.000) 0.356 1.640 ( -0.381 0.000 0.000) 0.381 1.657 ( 0.925 0.000 0.000) 0.925 1.657 ( 0.925 0.000 0.000) 0.925 1.672 ( -3.406 0.000 0.000) 3.406 1.699 ( -7.058 0.000 0.000) 7.058 1.699 ( -0.597 0.000 0.000) 0.597 1.699 ( -1.235 0.000 0.000) 1.235 1.769 ( 1.378 0.000 0.000) 1.378 1.780 ( 3.130 0.000 0.000) 3.130 1.795 ( 0.393 0.000 0.000) 0.393 1.795 ( 0.393 0.000 0.000) 0.393 1.799 ( -0.462 0.000 0.000) 0.462 1.816 ( -0.342 0.000 0.000) 0.342 1.816 ( -0.342 0.000 0.000) 0.342 1.849 ( -1.666 0.000 0.000) 1.666 1.861 ( 0.240 0.000 0.000) 0.240 1.878 ( 0.489 0.000 0.000) 0.489 1.878 ( 0.489 0.000 0.000) 0.489 1.891 ( 0.504 0.000 0.000) 0.504 1.898 ( 0.872 0.000 0.000) 0.872 1.913 ( 2.080 0.000 0.000) 2.080 1.913 ( 2.080 0.000 0.000) 2.080 1.921 ( 2.732 0.000 0.000) 2.732 1.966 ( 4.576 0.000 0.000) 4.576 1.968 ( 2.744 0.000 0.000) 2.744 1.968 ( 2.744 0.000 0.000) 2.744 2.087 ( -1.374 0.000 0.000) 1.374 2.087 ( -1.374 0.000 0.000) 1.374 2.088 ( -3.913 0.000 0.000) 3.913 2.103 ( -2.305 0.000 0.000) 2.305 2.114 ( -0.567 0.000 0.000) 0.567 2.127 ( -2.569 0.000 0.000) 2.569 2.127 ( -2.569 0.000 0.000) 2.569 2.155 ( -0.468 0.000 0.000) 0.468 2.166 ( -0.674 0.000 0.000) 0.674 2.176 ( 0.496 0.000 0.000) 0.496 2.197 ( 1.663 0.000 0.000) 1.663 2.197 ( 1.663 0.000 0.000) 1.663 2.205 ( 0.229 0.000 0.000) 0.229 2.244 ( 2.339 0.000 0.000) 2.339 2.244 ( 2.339 0.000 0.000) 2.339 2.256 ( -0.083 0.000 0.000) 0.083 2.271 ( 0.079 0.000 0.000) 0.079 2.293 ( 0.311 0.000 0.000) 0.311 2.293 ( 0.311 0.000 0.000) 0.311 2.322 ( -1.318 0.000 0.000) 1.318 2.337 ( -0.432 0.000 0.000) 0.432 2.368 ( 3.426 0.000 0.000) 3.426 2.388 ( 2.002 0.000 0.000) 2.002 2.472 ( 2.059 0.000 0.000) 2.059 2.517 ( -0.928 0.000 0.000) 0.928 2.731 ( -0.451 0.000 0.000) 0.451 2.779 ( -2.831 0.000 0.000) 2.831 2.829 ( -0.262 0.000 0.000) 0.262 2.829 ( -0.262 0.000 0.000) 0.262 2.853 ( 0.723 0.000 0.000) 0.723 2.883 ( 0.885 0.000 0.000) 0.885 3.214 ( -0.090 0.000 0.000) 0.090 3.214 ( -0.090 0.000 0.000) 0.090 3.236 ( 1.910 0.000 0.000) 1.910 3.282 ( -0.039 0.000 0.000) 0.039 3.282 ( -0.039 0.000 0.000) 0.039 3.288 ( -0.408 0.000 0.000) 0.408 3.322 ( -0.909 0.000 0.000) 0.909 3.322 ( -0.909 0.000 0.000) 0.909 3.332 ( 0.151 0.000 0.000) 0.151 3.335 ( 1.065 0.000 0.000) 1.065 3.335 ( 1.065 0.000 0.000) 1.065 3.357 ( 0.523 0.000 0.000) 0.523 3.379 ( -0.677 0.000 0.000) 0.677 3.379 ( -0.677 0.000 0.000) 0.677 3.391 ( -0.239 0.000 0.000) 0.239 3.391 ( -1.113 0.000 0.000) 1.113 3.413 ( 0.647 0.000 0.000) 0.647 3.413 ( 0.647 0.000 0.000) 0.647 3.506 ( 0.807 0.000 0.000) 0.807 3.506 ( 0.807 0.000 0.000) 0.807 3.568 ( -1.335 0.000 0.000) 1.335 3.568 ( -1.335 0.000 0.000) 1.335 3.574 ( -0.565 0.000 0.000) 0.565 3.582 ( -1.354 0.000 0.000) 1.354 3.650 ( -0.469 0.000 0.000) 0.469 3.653 ( -0.410 0.000 0.000) 0.410 3.687 ( -0.504 0.000 0.000) 0.504 3.687 ( -0.504 0.000 0.000) 0.504 3.705 ( 0.884 0.000 0.000) 0.884 3.734 ( -0.350 0.000 0.000) 0.350 3.786 ( 0.356 0.000 0.000) 0.356 3.786 ( 0.356 0.000 0.000) 0.356 3.796 ( -0.261 0.000 0.000) 0.261 3.796 ( -0.261 0.000 0.000) 0.261 3.802 ( 0.201 0.000 0.000) 0.201 3.803 ( 0.136 0.000 0.000) 0.136 3.820 ( 1.347 0.000 0.000) 1.347 3.820 ( 1.347 0.000 0.000) 1.347 3.848 ( 0.883 0.000 0.000) 0.883 3.859 ( 0.448 0.000 0.000) 0.448 3.859 ( 0.448 0.000 0.000) 0.448 3.903 ( -2.308 0.000 0.000) 2.308 3.953 ( 0.670 0.000 0.000) 0.670 3.972 ( -2.502 0.000 0.000) 2.502 3.972 ( -2.502 0.000 0.000) 2.502 3.980 ( -0.781 0.000 0.000) 0.781 4.116 ( 6.957 0.000 0.000) 6.957 4.368 ( -4.351 0.000 0.000) 4.351 8.165 ( -0.027 0.000 0.000) 0.027 8.165 ( -0.027 0.000 0.000) 0.027 8.179 ( 1.368 0.000 0.000) 1.368 8.246 ( -1.298 0.000 0.000) 1.298 8.258 ( 0.083 0.000 0.000) 0.083 8.262 ( -0.104 0.000 0.000) 0.104 8.464 ( 0.106 0.000 0.000) 0.106 8.464 ( 0.117 0.000 0.000) 0.117 8.470 ( -0.154 0.000 0.000) 0.154 8.470 ( -0.146 0.000 0.000) 0.146 8.513 ( -0.018 0.000 0.000) 0.018 8.513 ( -0.018 0.000 0.000) 0.018 8.513 ( 0.039 0.000 0.000) 0.039 8.518 ( -0.126 0.000 0.000) 0.126 8.523 ( 0.386 0.000 0.000) 0.386 8.542 ( -0.384 0.000 0.000) 0.384 10.129 ( 0.077 0.000 0.000) 0.077 10.129 ( 0.077 0.000 0.000) 0.077 10.150 ( 0.627 0.000 0.000) 0.627 10.177 ( -0.292 0.000 0.000) 0.292 10.192 ( -0.283 0.000 0.000) 0.283 10.194 ( -0.194 0.000 0.000) 0.194 10.702 ( -0.001 0.000 0.000) 0.001 10.702 ( -0.001 0.000 0.000) 0.001 10.703 ( 0.100 0.000 0.000) 0.100 10.704 ( 0.028 0.000 0.000) 0.028 10.704 ( 0.028 0.000 0.000) 0.028 10.707 ( -0.082 0.000 0.000) 0.082 10.807 ( -0.017 0.000 0.000) 0.017 10.807 ( -0.017 0.000 0.000) 0.017 10.810 ( 0.281 0.000 0.000) 0.281 10.819 ( -0.094 0.000 0.000) 0.094 10.819 ( -0.094 0.000 0.000) 0.094 10.820 ( -0.127 0.000 0.000) 0.127 10.825 ( -0.009 0.000 0.000) 0.009 10.825 ( -0.009 0.000 0.000) 0.009 10.826 ( 0.287 0.000 0.000) 0.287 10.827 ( 0.125 0.000 0.000) 0.125 10.827 ( 0.125 0.000 0.000) 0.125 10.840 ( -0.285 0.000 0.000) 0.285 14.287 ( 0.085 0.000 0.000) 0.085 14.290 ( 0.004 0.000 0.000) 0.004 14.290 ( 0.005 0.000 0.000) 0.005 14.290 ( 0.004 0.000 0.000) 0.004 14.290 ( -0.023 0.000 0.000) 0.023 14.291 ( -0.007 0.000 0.000) 0.007 14.303 ( 0.002 0.000 0.000) 0.002 14.303 ( 0.004 0.000 0.000) 0.004 ======================= 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 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 0.000 0.000 0.000) 0.000 0.558 ( 0.000 0.000 0.000) 0.000 0.585 ( 0.000 0.000 0.000) 0.000 0.585 ( 0.000 0.000 0.000) 0.000 1.083 ( 0.000 0.000 0.000) 0.000 1.083 ( 0.000 0.000 0.000) 0.000 1.144 ( -5.081 0.000 0.000) 5.081 1.144 ( 5.081 0.000 0.000) 5.081 1.151 ( 0.000 0.000 0.000) 0.000 1.151 ( 0.000 0.000 0.000) 0.000 1.170 ( -13.776 0.000 0.000) 13.776 1.170 ( 13.776 0.000 0.000) 13.776 1.212 ( -14.172 0.000 0.000) 14.172 1.212 ( 14.172 0.000 0.000) 14.172 1.294 ( -0.000 0.000 0.000) 0.000 1.294 ( -0.000 0.000 0.000) 0.000 1.314 ( 0.000 0.000 0.000) 0.000 1.314 ( 0.000 0.000 0.000) 0.000 1.356 ( -2.865 0.000 0.000) 2.865 1.356 ( 2.865 0.000 0.000) 2.865 1.398 ( -1.692 0.000 0.000) 1.692 1.398 ( 1.692 0.000 0.000) 1.692 1.465 ( -0.000 0.000 0.000) 0.000 1.465 ( -0.000 0.000 0.000) 0.000 1.469 ( -0.238 0.000 0.000) 0.238 1.469 ( 0.238 0.000 0.000) 0.238 1.482 ( 0.000 0.000 0.000) 0.000 1.482 ( 0.000 0.000 0.000) 0.000 1.495 ( 0.000 0.000 0.000) 0.000 1.495 ( 0.000 0.000 0.000) 0.000 1.508 ( -0.000 0.000 0.000) 0.000 1.508 ( -0.000 0.000 0.000) 0.000 1.545 ( -2.074 0.000 0.000) 2.074 1.545 ( 2.074 0.000 0.000) 2.074 1.602 ( -0.840 0.000 0.000) 0.840 1.602 ( 0.840 0.000 0.000) 0.840 1.614 ( -1.359 0.000 0.000) 1.359 1.614 ( 1.359 0.000 0.000) 1.359 1.615 ( 0.000 0.000 0.000) 0.000 1.615 ( 0.000 0.000 0.000) 0.000 1.629 ( -0.174 0.000 0.000) 0.174 1.629 ( 0.174 0.000 0.000) 0.174 1.652 ( 0.000 0.000 0.000) 0.000 1.652 ( 0.000 0.000 0.000) 0.000 1.705 ( 0.000 0.000 0.000) 0.000 1.705 ( 0.000 0.000 0.000) 0.000 1.786 ( -0.526 0.000 0.000) 0.526 1.786 ( 0.526 0.000 0.000) 0.526 1.798 ( 0.000 0.000 0.000) 0.000 1.798 ( 0.000 0.000 0.000) 0.000 1.816 ( 0.000 0.000 0.000) 0.000 1.816 ( 0.000 0.000 0.000) 0.000 1.824 ( -1.180 0.000 0.000) 1.180 1.824 ( 1.180 0.000 0.000) 1.180 1.879 ( -1.274 0.000 0.000) 1.274 1.879 ( 1.274 0.000 0.000) 1.274 1.886 ( 0.000 0.000 0.000) 0.000 1.886 ( 0.000 0.000 0.000) 0.000 1.945 ( 0.000 0.000 0.000) 0.000 1.945 ( 0.000 0.000 0.000) 0.000 1.963 ( -4.382 0.000 0.000) 4.382 1.963 ( 4.382 0.000 0.000) 4.382 1.999 ( 0.000 0.000 0.000) 0.000 1.999 ( 0.000 0.000 0.000) 0.000 2.002 ( -4.594 0.000 0.000) 4.594 2.002 ( 4.594 0.000 0.000) 4.594 2.079 ( -0.000 0.000 0.000) 0.000 2.079 ( -0.000 0.000 0.000) 0.000 2.080 ( 0.000 0.000 0.000) 0.000 2.080 ( 0.000 0.000 0.000) 0.000 2.099 ( -1.537 0.000 0.000) 1.537 2.099 ( 1.537 0.000 0.000) 1.537 2.157 ( -0.299 0.000 0.000) 0.299 2.157 ( 0.299 0.000 0.000) 0.299 2.191 ( -1.083 0.000 0.000) 1.083 2.191 ( 1.083 0.000 0.000) 1.083 2.225 ( 0.000 0.000 0.000) 0.000 2.225 ( 0.000 0.000 0.000) 0.000 2.259 ( 0.000 0.000 0.000) 0.000 2.259 ( 0.000 0.000 0.000) 0.000 2.264 ( -0.759 0.000 0.000) 0.759 2.264 ( 0.759 0.000 0.000) 0.759 2.300 ( 0.000 0.000 0.000) 0.000 2.300 ( 0.000 0.000 0.000) 0.000 2.322 ( -0.823 0.000 0.000) 0.823 2.322 ( 0.823 0.000 0.000) 0.823 2.406 ( -0.417 0.000 0.000) 0.417 2.406 ( 0.417 0.000 0.000) 0.417 2.500 ( -0.930 0.000 0.000) 0.930 2.500 ( 0.930 0.000 0.000) 0.930 2.737 ( -1.316 0.000 0.000) 1.316 2.737 ( 1.316 0.000 0.000) 1.316 2.826 ( 0.000 0.000 0.000) 0.000 2.826 ( 0.000 0.000 0.000) 0.000 2.875 ( -1.283 0.000 0.000) 1.283 2.875 ( 1.283 0.000 0.000) 1.283 3.213 ( 0.000 0.000 0.000) 0.000 3.213 ( 0.000 0.000 0.000) 0.000 3.272 ( -1.392 0.000 0.000) 1.392 3.272 ( 1.392 0.000 0.000) 1.392 3.294 ( 0.000 0.000 0.000) 0.000 3.294 ( 0.000 0.000 0.000) 0.000 3.297 ( -0.000 0.000 0.000) 0.000 3.297 ( -0.000 0.000 0.000) 0.000 3.347 ( -1.385 0.000 0.000) 1.385 3.347 ( 1.385 0.000 0.000) 1.385 3.347 ( 0.000 0.000 0.000) 0.000 3.347 ( 0.000 0.000 0.000) 0.000 3.374 ( 0.000 0.000 0.000) 0.000 3.374 ( 0.000 0.000 0.000) 0.000 3.383 ( -0.435 0.000 0.000) 0.435 3.383 ( 0.435 0.000 0.000) 0.435 3.420 ( 0.000 0.000 0.000) 0.000 3.420 ( 0.000 0.000 0.000) 0.000 3.532 ( -0.000 0.000 0.000) 0.000 3.532 ( -0.000 0.000 0.000) 0.000 3.534 ( 0.000 0.000 0.000) 0.000 3.534 ( 0.000 0.000 0.000) 0.000 3.566 ( -0.043 0.000 0.000) 0.043 3.566 ( 0.043 0.000 0.000) 0.043 3.647 ( -0.115 0.000 0.000) 0.115 3.647 ( 0.115 0.000 0.000) 0.115 3.682 ( 0.000 0.000 0.000) 0.000 3.682 ( 0.000 0.000 0.000) 0.000 3.722 ( -0.850 0.000 0.000) 0.850 3.722 ( 0.850 0.000 0.000) 0.850 3.790 ( 0.000 0.000 0.000) 0.000 3.790 ( 0.000 0.000 0.000) 0.000 3.793 ( 0.000 0.000 0.000) 0.000 3.793 ( 0.000 0.000 0.000) 0.000 3.805 ( -0.034 0.000 0.000) 0.034 3.805 ( 0.034 0.000 0.000) 0.034 3.837 ( 0.000 0.000 0.000) 0.000 3.837 ( 0.000 0.000 0.000) 0.000 3.868 ( 0.000 0.000 0.000) 0.000 3.868 ( 0.000 0.000 0.000) 0.000 3.870 ( -1.329 0.000 0.000) 1.329 3.870 ( 1.329 0.000 0.000) 1.329 3.936 ( 0.000 0.000 0.000) 0.000 3.936 ( 0.000 0.000 0.000) 0.000 3.966 ( -0.652 0.000 0.000) 0.652 3.966 ( 0.652 0.000 0.000) 0.652 4.255 ( -6.954 0.000 0.000) 6.954 4.255 ( 6.954 0.000 0.000) 6.954 8.165 ( 0.000 0.000 0.000) 0.000 8.165 ( 0.000 0.000 0.000) 0.000 8.213 ( -1.916 0.000 0.000) 1.916 8.213 ( 1.916 0.000 0.000) 1.916 8.260 ( -0.102 0.000 0.000) 0.102 8.260 ( 0.102 0.000 0.000) 0.102 8.467 ( -0.132 0.000 0.000) 0.132 8.467 ( 0.132 0.000 0.000) 0.132 8.467 ( -0.127 0.000 0.000) 0.127 8.467 ( 0.127 0.000 0.000) 0.127 8.513 ( 0.000 0.000 0.000) 0.000 8.513 ( 0.000 0.000 0.000) 0.000 8.515 ( -0.139 0.000 0.000) 0.139 8.515 ( 0.139 0.000 0.000) 0.139 8.532 ( -0.517 0.000 0.000) 0.517 8.532 ( 0.517 0.000 0.000) 0.517 10.130 ( 0.000 0.000 0.000) 0.000 10.130 ( 0.000 0.000 0.000) 0.000 10.165 ( -0.819 0.000 0.000) 0.819 10.165 ( 0.819 0.000 0.000) 0.819 10.190 ( -0.107 0.000 0.000) 0.107 10.190 ( 0.107 0.000 0.000) 0.107 10.702 ( 0.000 0.000 0.000) 0.000 10.702 ( 0.000 0.000 0.000) 0.000 10.704 ( 0.000 0.000 0.000) 0.000 10.704 ( 0.000 0.000 0.000) 0.000 10.705 ( -0.125 0.000 0.000) 0.125 10.705 ( 0.125 0.000 0.000) 0.125 10.807 ( 0.000 0.000 0.000) 0.000 10.807 ( 0.000 0.000 0.000) 0.000 10.816 ( -0.289 0.000 0.000) 0.289 10.816 ( 0.289 0.000 0.000) 0.289 10.818 ( 0.000 0.000 0.000) 0.000 10.818 ( 0.000 0.000 0.000) 0.000 10.824 ( 0.000 0.000 0.000) 0.000 10.824 ( 0.000 0.000 0.000) 0.000 10.828 ( 0.000 0.000 0.000) 0.000 10.828 ( 0.000 0.000 0.000) 0.000 10.833 ( -0.407 0.000 0.000) 0.407 10.833 ( 0.407 0.000 0.000) 0.407 14.289 ( -0.080 0.000 0.000) 0.080 14.289 ( 0.080 0.000 0.000) 0.080 14.290 ( 0.000 0.000 0.000) 0.000 14.290 ( 0.000 0.000 0.000) 0.000 14.290 ( -0.013 0.000 0.000) 0.013 14.290 ( 0.013 0.000 0.000) 0.013 14.303 ( -0.000 0.000 0.000) 0.000 14.303 ( 0.000 0.000 0.000) 0.000 ======================= 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 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.435 ( 11.117 11.117 0.000) 15.721 0.562 ( 13.387 13.387 0.000) 18.932 0.783 ( 17.913 17.913 0.000) 25.333 0.807 ( 0.122 0.122 0.000) 0.173 0.816 ( 0.969 0.969 0.000) 1.371 0.948 ( 2.068 2.068 0.000) 2.925 0.975 ( 2.220 2.220 0.000) 3.140 1.053 ( 4.805 4.805 0.000) 6.795 1.086 ( 5.657 5.657 0.000) 8.001 1.163 ( -0.357 -0.357 0.000) 0.505 1.173 ( -0.084 -0.084 0.000) 0.119 1.231 ( -3.551 -3.551 0.000) 5.022 1.232 ( 0.506 0.506 0.000) 0.716 1.292 ( -2.213 -2.213 0.000) 3.129 1.302 ( 1.417 1.417 0.000) 2.003 1.333 ( 0.995 0.995 0.000) 1.408 1.346 ( -1.136 -1.136 0.000) 1.606 1.349 ( -3.212 -3.212 0.000) 4.542 1.359 ( -1.363 -1.363 0.000) 1.928 1.398 ( -2.881 -2.881 0.000) 4.074 1.408 ( -0.953 -0.953 0.000) 1.348 1.419 ( -1.713 -1.713 0.000) 2.423 1.422 ( -0.018 -0.018 0.000) 0.025 1.460 ( -1.630 -1.630 0.000) 2.305 1.463 ( -0.271 -0.271 0.000) 0.383 1.467 ( -1.803 -1.803 0.000) 2.550 1.474 ( -2.150 -2.150 0.000) 3.041 1.495 ( -0.959 -0.959 0.000) 1.356 1.507 ( -1.093 -1.093 0.000) 1.546 1.515 ( -0.220 -0.220 0.000) 0.311 1.549 ( 0.672 0.672 0.000) 0.950 1.556 ( -0.459 -0.459 0.000) 0.650 1.579 ( -0.887 -0.887 0.000) 1.254 1.585 ( -0.695 -0.695 0.000) 0.983 1.586 ( -0.796 -0.796 0.000) 1.125 1.603 ( 0.008 0.008 0.000) 0.012 1.619 ( 0.582 0.582 0.000) 0.823 1.620 ( -0.154 -0.154 0.000) 0.218 1.624 ( -1.638 -1.638 0.000) 2.316 1.638 ( -0.077 -0.077 0.000) 0.108 1.652 ( 0.525 0.525 0.000) 0.742 1.659 ( 0.251 0.251 0.000) 0.354 1.679 ( -0.827 -0.827 0.000) 1.169 1.706 ( 0.144 0.144 0.000) 0.204 1.706 ( -0.845 -0.845 0.000) 1.195 1.730 ( 0.011 0.011 0.000) 0.015 1.739 ( -0.841 -0.841 0.000) 1.189 1.750 ( -0.487 -0.487 0.000) 0.689 1.779 ( 0.176 0.176 0.000) 0.248 1.792 ( -0.570 -0.570 0.000) 0.807 1.794 ( -0.218 -0.218 0.000) 0.309 1.807 ( -0.685 -0.685 0.000) 0.969 1.821 ( -0.113 -0.113 0.000) 0.159 1.847 ( -0.785 -0.785 0.000) 1.111 1.847 ( -0.353 -0.353 0.000) 0.499 1.856 ( -0.917 -0.917 0.000) 1.297 1.873 ( -0.773 -0.773 0.000) 1.093 1.885 ( 0.604 0.604 0.000) 0.854 1.903 ( 0.171 0.171 0.000) 0.242 1.912 ( 2.078 2.078 0.000) 2.939 1.919 ( 1.493 1.493 0.000) 2.111 1.956 ( 2.257 2.257 0.000) 3.192 1.979 ( -1.452 -1.452 0.000) 2.053 1.984 ( 1.689 1.689 0.000) 2.388 2.007 ( 2.153 2.153 0.000) 3.045 2.036 ( -1.720 -1.720 0.000) 2.432 2.059 ( -1.043 -1.043 0.000) 1.475 2.079 ( -2.095 -2.095 0.000) 2.963 2.094 ( -1.053 -1.053 0.000) 1.489 2.111 ( -1.689 -1.689 0.000) 2.388 2.123 ( -0.567 -0.567 0.000) 0.802 2.139 ( -0.480 -0.480 0.000) 0.679 2.143 ( -0.008 -0.008 0.000) 0.011 2.158 ( -0.377 -0.377 0.000) 0.533 2.186 ( 0.622 0.622 0.000) 0.879 2.191 ( 1.237 1.237 0.000) 1.749 2.206 ( 0.519 0.519 0.000) 0.734 2.215 ( 0.938 0.938 0.000) 1.326 2.219 ( 0.743 0.743 0.000) 1.050 2.254 ( 0.613 0.613 0.000) 0.866 2.272 ( -1.294 -1.294 0.000) 1.829 2.273 ( 1.407 1.407 0.000) 1.989 2.303 ( -0.830 -0.830 0.000) 1.174 2.329 ( 1.704 1.704 0.000) 2.409 2.333 ( 1.675 1.675 0.000) 2.369 2.364 ( 0.719 0.719 0.000) 1.017 2.386 ( 1.788 1.788 0.000) 2.528 2.395 ( 1.215 1.215 0.000) 1.719 2.480 ( 0.942 0.942 0.000) 1.332 2.508 ( -0.632 -0.632 0.000) 0.894 2.724 ( -0.529 -0.529 0.000) 0.748 2.757 ( -1.756 -1.756 0.000) 2.484 2.798 ( -1.142 -1.142 0.000) 1.616 2.830 ( -0.273 -0.273 0.000) 0.386 2.862 ( -1.146 -1.146 0.000) 1.620 2.896 ( 1.629 1.629 0.000) 2.304 3.216 ( -0.440 -0.440 0.000) 0.623 3.220 ( 0.562 0.562 0.000) 0.795 3.244 ( 1.551 1.551 0.000) 2.194 3.283 ( 0.645 0.645 0.000) 0.913 3.292 ( -0.006 -0.006 0.000) 0.008 3.299 ( 0.476 0.476 0.000) 0.673 3.313 ( -0.534 -0.534 0.000) 0.755 3.323 ( -0.184 -0.184 0.000) 0.260 3.328 ( 0.130 0.130 0.000) 0.184 3.335 ( 0.244 0.244 0.000) 0.345 3.344 ( 0.460 0.460 0.000) 0.651 3.358 ( -0.349 -0.349 0.000) 0.494 3.371 ( -0.531 -0.531 0.000) 0.751 3.382 ( 0.572 0.572 0.000) 0.809 3.393 ( -0.406 -0.406 0.000) 0.574 3.393 ( -0.052 -0.052 0.000) 0.073 3.401 ( -0.630 -0.630 0.000) 0.891 3.418 ( 0.413 0.413 0.000) 0.585 3.483 ( -0.688 -0.688 0.000) 0.973 3.506 ( 0.266 0.266 0.000) 0.377 3.531 ( -2.094 -2.094 0.000) 2.962 3.554 ( -1.346 -1.346 0.000) 1.903 3.605 ( 1.433 1.433 0.000) 2.027 3.612 ( 1.033 1.033 0.000) 1.461 3.650 ( -0.107 -0.107 0.000) 0.152 3.651 ( 0.088 0.088 0.000) 0.125 3.687 ( -0.192 -0.192 0.000) 0.271 3.691 ( 0.185 0.185 0.000) 0.262 3.703 ( 0.164 0.164 0.000) 0.232 3.729 ( -0.492 -0.492 0.000) 0.696 3.793 ( 0.573 0.573 0.000) 0.811 3.800 ( 0.194 0.194 0.000) 0.274 3.801 ( 0.188 0.188 0.000) 0.266 3.802 ( 0.256 0.256 0.000) 0.362 3.810 ( 1.240 1.240 0.000) 1.754 3.813 ( 0.517 0.517 0.000) 0.732 3.828 ( 0.859 0.859 0.000) 1.215 3.828 ( 1.117 1.117 0.000) 1.580 3.850 ( 0.481 0.481 0.000) 0.681 3.855 ( -0.251 -0.251 0.000) 0.354 3.861 ( 0.327 0.327 0.000) 0.463 3.910 ( -0.126 -0.126 0.000) 0.178 3.918 ( -0.860 -0.860 0.000) 1.216 3.945 ( -2.103 -2.103 0.000) 2.974 3.970 ( 0.111 0.111 0.000) 0.158 4.032 ( -0.309 -0.309 0.000) 0.437 4.088 ( 0.640 0.640 0.000) 0.905 4.287 ( -5.869 -5.869 0.000) 8.300 8.165 ( -0.025 -0.025 0.000) 0.036 8.179 ( 0.657 0.657 0.000) 0.930 8.179 ( 0.691 0.691 0.000) 0.977 8.244 ( -0.663 -0.663 0.000) 0.937 8.248 ( -0.661 -0.661 0.000) 0.934 8.261 ( -0.021 -0.021 0.000) 0.029 8.464 ( 0.066 0.066 0.000) 0.093 8.465 ( 0.073 0.073 0.000) 0.103 8.469 ( -0.118 -0.118 0.000) 0.166 8.469 ( -0.112 -0.112 0.000) 0.158 8.512 ( -0.033 -0.033 0.000) 0.047 8.513 ( -0.010 -0.010 0.000) 0.014 8.514 ( 0.091 0.091 0.000) 0.129 8.519 ( 0.010 0.010 0.000) 0.014 8.523 ( 0.135 0.135 0.000) 0.191 8.538 ( -0.347 -0.347 0.000) 0.491 10.130 ( 0.099 0.099 0.000) 0.140 10.137 ( 0.431 0.431 0.000) 0.610 10.150 ( 0.292 0.292 0.000) 0.413 10.175 ( -0.242 -0.242 0.000) 0.342 10.188 ( -0.383 -0.383 0.000) 0.542 10.191 ( -0.184 -0.184 0.000) 0.260 10.701 ( -0.022 -0.022 0.000) 0.032 10.703 ( 0.032 0.032 0.000) 0.045 10.703 ( 0.061 0.061 0.000) 0.087 10.704 ( 0.040 0.040 0.000) 0.057 10.704 ( 0.046 0.046 0.000) 0.065 10.707 ( -0.047 -0.047 0.000) 0.066 10.808 ( 0.078 0.078 0.000) 0.111 10.809 ( 0.054 0.054 0.000) 0.076 10.810 ( 0.071 0.071 0.000) 0.100 10.816 ( -0.070 -0.070 0.000) 0.099 10.816 ( -0.142 -0.142 0.000) 0.201 10.822 ( -0.145 -0.145 0.000) 0.206 10.823 ( 0.056 0.056 0.000) 0.079 10.825 ( -0.012 -0.012 0.000) 0.017 10.826 ( -0.014 -0.014 0.000) 0.020 10.830 ( 0.230 0.230 0.000) 0.325 10.830 ( 0.207 0.207 0.000) 0.293 10.842 ( -0.057 -0.057 0.000) 0.080 14.288 ( 0.067 0.067 0.000) 0.095 14.290 ( 0.005 0.005 0.000) 0.007 14.290 ( 0.008 0.008 0.000) 0.011 14.290 ( 0.005 0.005 0.000) 0.008 14.290 ( -0.009 -0.009 0.000) 0.013 14.290 ( -0.008 -0.008 0.000) 0.011 14.303 ( 0.004 0.004 0.000) 0.006 14.303 ( 0.005 0.005 0.000) 0.008 ======================= 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 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 0.000 7.964 0.000) 7.964 0.677 ( 0.000 8.532 0.000) 8.532 0.746 ( 0.000 15.018 0.000) 15.018 0.753 ( -0.000 13.504 0.000) 13.504 1.011 ( 0.000 -6.739 0.000) 6.739 1.062 ( 0.000 -7.106 0.000) 7.106 1.105 ( -0.000 -2.242 0.000) 2.242 1.108 ( 0.000 0.413 0.000) 0.413 1.151 ( -0.000 -1.120 0.000) 1.120 1.164 ( 0.000 1.130 0.000) 1.130 1.202 ( 0.000 2.619 0.000) 2.619 1.213 ( -0.000 -1.084 0.000) 1.084 1.214 ( 0.000 2.766 0.000) 2.766 1.250 ( -0.000 3.811 0.000) 3.811 1.274 ( 0.000 -0.059 0.000) 0.059 1.293 ( 0.000 0.193 0.000) 0.193 1.314 ( -0.000 -1.584 0.000) 1.584 1.338 ( 0.000 1.601 0.000) 1.601 1.363 ( 0.000 0.991 0.000) 0.991 1.364 ( -0.000 -0.085 0.000) 0.085 1.375 ( 0.000 1.678 0.000) 1.678 1.394 ( 0.000 0.152 0.000) 0.152 1.410 ( 0.000 -2.506 0.000) 2.506 1.436 ( 0.000 -2.239 0.000) 2.239 1.448 ( 0.000 -4.127 0.000) 4.127 1.454 ( -0.000 0.154 0.000) 0.154 1.476 ( 0.000 -1.345 0.000) 1.345 1.485 ( 0.000 -0.243 0.000) 0.243 1.498 ( 0.000 -0.822 0.000) 0.822 1.502 ( 0.000 2.208 0.000) 2.208 1.515 ( 0.000 1.890 0.000) 1.890 1.536 ( 0.000 2.377 0.000) 2.377 1.557 ( 0.000 -1.043 0.000) 1.043 1.560 ( 0.000 0.850 0.000) 0.850 1.572 ( 0.000 -0.517 0.000) 0.517 1.583 ( 0.000 -1.258 0.000) 1.258 1.599 ( 0.000 0.418 0.000) 0.418 1.616 ( 0.000 0.380 0.000) 0.380 1.630 ( 0.000 -0.261 0.000) 0.261 1.636 ( 0.000 0.348 0.000) 0.348 1.645 ( 0.000 -1.770 0.000) 1.770 1.651 ( 0.000 2.263 0.000) 2.263 1.682 ( 0.000 2.412 0.000) 2.412 1.697 ( 0.000 0.552 0.000) 0.552 1.719 ( 0.000 1.323 0.000) 1.323 1.733 ( 0.000 2.517 0.000) 2.517 1.751 ( -0.000 1.203 0.000) 1.203 1.757 ( 0.000 -1.341 0.000) 1.341 1.785 ( 0.000 -0.611 0.000) 0.611 1.785 ( -0.000 -0.610 0.000) 0.610 1.790 ( 0.000 -1.938 0.000) 1.938 1.797 ( 0.000 -2.954 0.000) 2.954 1.801 ( -0.000 -1.193 0.000) 1.193 1.854 ( 0.000 -1.504 0.000) 1.504 1.855 ( 0.000 -1.041 0.000) 1.041 1.868 ( 0.000 -2.992 0.000) 2.992 1.874 ( -0.000 0.640 0.000) 0.640 1.902 ( -0.000 0.490 0.000) 0.490 1.908 ( 0.000 -3.915 0.000) 3.915 1.924 ( 0.000 1.229 0.000) 1.229 1.930 ( -0.000 -5.856 0.000) 5.856 1.964 ( 0.000 2.068 0.000) 2.068 1.989 ( 0.000 0.149 0.000) 0.149 1.997 ( -0.000 -1.181 0.000) 1.181 2.001 ( 0.000 1.282 0.000) 1.282 2.012 ( 0.000 -3.538 0.000) 3.538 2.065 ( 0.000 -0.824 0.000) 0.824 2.070 ( -0.000 1.942 0.000) 1.942 2.073 ( 0.000 -2.665 0.000) 2.665 2.077 ( -0.000 1.135 0.000) 1.135 2.110 ( 0.000 1.734 0.000) 1.734 2.123 ( 0.000 0.716 0.000) 0.716 2.157 ( -0.000 -0.497 0.000) 0.497 2.158 ( 0.000 0.782 0.000) 0.782 2.197 ( 0.000 2.008 0.000) 2.008 2.198 ( -0.000 0.927 0.000) 0.927 2.219 ( 0.000 -0.285 0.000) 0.285 2.226 ( 0.000 -0.239 0.000) 0.239 2.243 ( 0.000 -0.428 0.000) 0.428 2.252 ( 0.000 -0.341 0.000) 0.341 2.256 ( 0.000 -0.438 0.000) 0.438 2.290 ( 0.000 -0.566 0.000) 0.566 2.305 ( 0.000 2.486 0.000) 2.486 2.331 ( -0.000 1.852 0.000) 1.852 2.349 ( 0.000 2.621 0.000) 2.621 2.370 ( 0.000 2.528 0.000) 2.528 2.408 ( 0.000 -0.041 0.000) 0.041 2.410 ( -0.000 -0.062 0.000) 0.062 2.497 ( -0.000 -0.042 0.000) 0.042 2.498 ( 0.000 -0.010 0.000) 0.010 2.718 ( 0.000 -1.485 0.000) 1.485 2.736 ( 0.000 -0.045 0.000) 0.045 2.790 ( 0.000 -1.932 0.000) 1.932 2.824 ( 0.000 -0.505 0.000) 0.505 2.845 ( 0.000 -2.439 0.000) 2.439 2.913 ( 0.000 2.176 0.000) 2.176 3.209 ( 0.000 -0.544 0.000) 0.544 3.229 ( 0.000 1.365 0.000) 1.365 3.280 ( 0.000 1.574 0.000) 1.574 3.282 ( -0.000 0.972 0.000) 0.972 3.296 ( 0.000 -0.093 0.000) 0.093 3.297 ( -0.000 0.268 0.000) 0.268 3.304 ( 0.000 0.243 0.000) 0.243 3.315 ( 0.000 1.280 0.000) 1.280 3.330 ( 0.000 -0.565 0.000) 0.565 3.342 ( 0.000 -0.664 0.000) 0.664 3.348 ( 0.000 0.143 0.000) 0.143 3.355 ( 0.000 -0.004 0.000) 0.004 3.363 ( -0.000 -0.338 0.000) 0.338 3.376 ( 0.000 0.019 0.000) 0.019 3.391 ( 0.000 0.622 0.000) 0.622 3.394 ( 0.000 0.404 0.000) 0.404 3.401 ( 0.000 -1.861 0.000) 1.861 3.423 ( 0.000 0.289 0.000) 0.289 3.481 ( 0.000 -2.761 0.000) 2.761 3.503 ( 0.000 -1.301 0.000) 1.301 3.523 ( -0.000 -0.757 0.000) 0.757 3.525 ( 0.000 -0.795 0.000) 0.795 3.617 ( 0.000 2.479 0.000) 2.479 3.622 ( 0.000 3.219 0.000) 3.219 3.649 ( 0.000 0.236 0.000) 0.236 3.655 ( 0.000 1.033 0.000) 1.033 3.681 ( 0.000 -0.070 0.000) 0.070 3.694 ( 0.000 0.892 0.000) 0.892 3.710 ( 0.000 -1.085 0.000) 1.085 3.720 ( -0.000 -0.017 0.000) 0.017 3.800 ( 0.000 0.558 0.000) 0.558 3.801 ( 0.000 0.715 0.000) 0.715 3.802 ( 0.000 0.659 0.000) 0.659 3.807 ( 0.000 0.345 0.000) 0.345 3.816 ( 0.000 1.007 0.000) 1.007 3.821 ( 0.000 2.585 0.000) 2.585 3.840 ( 0.000 0.073 0.000) 0.073 3.842 ( 0.000 0.380 0.000) 0.380 3.853 ( 0.000 -1.013 0.000) 1.013 3.869 ( -0.000 0.266 0.000) 0.266 3.871 ( 0.000 0.182 0.000) 0.182 3.889 ( 0.000 1.362 0.000) 1.362 3.913 ( 0.000 -1.905 0.000) 1.905 3.948 ( 0.000 1.463 0.000) 1.463 3.966 ( 0.000 0.156 0.000) 0.156 3.974 ( 0.000 0.488 0.000) 0.488 4.173 ( 0.000 -7.032 0.000) 7.032 4.176 ( -0.000 -6.891 0.000) 6.891 8.164 ( 0.000 -0.024 0.000) 0.024 8.179 ( 0.000 1.374 0.000) 1.374 8.213 ( 0.000 -0.018 0.000) 0.018 8.213 ( -0.000 -0.009 0.000) 0.009 8.246 ( 0.000 -1.373 0.000) 1.373 8.260 ( 0.000 0.011 0.000) 0.011 8.466 ( -0.064 -0.038 0.000) 0.074 8.466 ( 0.064 -0.038 0.000) 0.074 8.467 ( -0.055 -0.015 0.000) 0.057 8.467 ( 0.055 -0.015 0.000) 0.057 8.512 ( 0.000 -0.042 0.000) 0.042 8.513 ( 0.000 -0.001 0.000) 0.001 8.516 ( -0.000 0.155 0.000) 0.155 8.517 ( 0.000 0.174 0.000) 0.174 8.529 ( -0.000 -0.279 0.000) 0.279 8.530 ( 0.000 -0.193 0.000) 0.193 10.131 ( 0.000 0.121 0.000) 0.121 10.140 ( 0.000 0.883 0.000) 0.883 10.163 ( 0.000 -0.178 0.000) 0.178 10.164 ( -0.000 -0.089 0.000) 0.089 10.184 ( 0.000 -0.605 0.000) 0.605 10.189 ( 0.000 -0.116 0.000) 0.116 10.701 ( 0.000 -0.035 0.000) 0.035 10.703 ( 0.000 0.082 0.000) 0.082 10.704 ( 0.000 0.028 0.000) 0.028 10.705 ( 0.000 0.045 0.000) 0.045 10.705 ( 0.000 -0.003 0.000) 0.003 10.706 ( -0.000 0.033 0.000) 0.033 10.808 ( 0.000 0.128 0.000) 0.128 10.809 ( 0.000 0.201 0.000) 0.201 10.812 ( 0.000 -0.206 0.000) 0.206 10.815 ( 0.000 -0.209 0.000) 0.209 10.816 ( 0.000 -0.004 0.000) 0.004 10.820 ( 0.000 -0.216 0.000) 0.216 10.822 ( 0.000 0.183 0.000) 0.183 10.824 ( 0.000 0.003 0.000) 0.003 10.826 ( 0.000 -0.153 0.000) 0.153 10.831 ( 0.000 0.275 0.000) 0.275 10.834 ( 0.000 0.077 0.000) 0.077 10.839 ( 0.000 0.265 0.000) 0.265 14.289 ( -0.060 0.030 0.000) 0.067 14.290 ( 0.060 0.030 0.000) 0.067 14.290 ( 0.000 0.005 0.000) 0.005 14.290 ( 0.000 0.008 0.000) 0.008 14.290 ( -0.007 -0.003 0.000) 0.008 14.290 ( 0.007 -0.002 0.000) 0.008 14.303 ( -0.001 0.006 0.000) 0.006 14.303 ( 0.001 0.006 0.000) 0.006 ======================= 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 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 0.000 0.000 0.000) 0.000 0.855 ( -0.000 -0.000 0.000) 0.000 0.870 ( 0.000 0.000 0.000) 0.000 0.870 ( 0.000 0.000 0.000) 0.000 0.981 ( -0.000 -0.000 0.000) 0.000 1.006 ( -0.000 -0.000 0.000) 0.000 1.019 ( 0.000 0.000 0.000) 0.000 1.019 ( 0.000 0.000 0.000) 0.000 1.169 ( 0.000 0.000 0.000) 0.000 1.169 ( 0.000 0.000 0.000) 0.000 1.193 ( 0.000 0.000 0.000) 0.000 1.232 ( 0.000 0.000 0.000) 0.000 1.281 ( 0.000 0.000 0.000) 0.000 1.283 ( -0.000 -0.000 0.000) 0.000 1.283 ( 0.000 0.000 0.000) 0.000 1.326 ( 0.000 0.000 0.000) 0.000 1.335 ( -0.000 -0.000 0.000) 0.000 1.335 ( 0.000 0.000 0.000) 0.000 1.355 ( 0.000 0.000 0.000) 0.000 1.355 ( 0.000 0.000 0.000) 0.000 1.368 ( 0.000 0.000 0.000) 0.000 1.386 ( 0.000 0.000 0.000) 0.000 1.395 ( 0.000 0.000 0.000) 0.000 1.399 ( 0.000 0.000 0.000) 0.000 1.413 ( 0.000 0.000 0.000) 0.000 1.482 ( 0.000 0.000 0.000) 0.000 1.482 ( 0.000 0.000 0.000) 0.000 1.489 ( 0.000 0.000 0.000) 0.000 1.492 ( 0.000 0.000 0.000) 0.000 1.506 ( 0.000 0.000 0.000) 0.000 1.538 ( -0.000 -0.000 0.000) 0.000 1.538 ( 0.000 0.000 0.000) 0.000 1.562 ( -0.000 -0.000 0.000) 0.000 1.564 ( 0.000 0.000 0.000) 0.000 1.581 ( 0.000 0.000 0.000) 0.000 1.592 ( 0.000 0.000 0.000) 0.000 1.596 ( 0.000 0.000 0.000) 0.000 1.596 ( 0.000 0.000 0.000) 0.000 1.619 ( 0.000 0.000 0.000) 0.000 1.646 ( -0.000 -0.000 0.000) 0.000 1.646 ( 0.000 0.000 0.000) 0.000 1.665 ( 0.000 0.000 0.000) 0.000 1.669 ( 0.000 0.000 0.000) 0.000 1.706 ( 0.000 0.000 0.000) 0.000 1.716 ( -0.000 -0.000 0.000) 0.000 1.716 ( 0.000 0.000 0.000) 0.000 1.758 ( 0.000 0.000 0.000) 0.000 1.767 ( 0.000 0.000 0.000) 0.000 1.772 ( 0.000 0.000 0.000) 0.000 1.778 ( 0.000 0.000 0.000) 0.000 1.778 ( 0.000 0.000 0.000) 0.000 1.800 ( -0.000 -0.000 0.000) 0.000 1.800 ( 0.000 0.000 0.000) 0.000 1.823 ( 0.000 0.000 0.000) 0.000 1.823 ( 0.000 0.000 0.000) 0.000 1.829 ( -0.000 -0.000 0.000) 0.000 1.869 ( 0.000 0.000 0.000) 0.000 1.869 ( 0.000 0.000 0.000) 0.000 1.874 ( 0.000 0.000 0.000) 0.000 1.903 ( 0.000 0.000 0.000) 0.000 1.957 ( 0.000 0.000 0.000) 0.000 1.957 ( 0.000 0.000 0.000) 0.000 1.965 ( -0.000 -0.000 0.000) 0.000 1.998 ( 0.000 0.000 0.000) 0.000 2.019 ( -0.000 -0.000 0.000) 0.000 2.019 ( 0.000 0.000 0.000) 0.000 2.027 ( 0.000 0.000 0.000) 0.000 2.066 ( 0.000 0.000 0.000) 0.000 2.067 ( 0.000 0.000 0.000) 0.000 2.106 ( 0.000 0.000 0.000) 0.000 2.127 ( 0.000 0.000 0.000) 0.000 2.127 ( 0.000 0.000 0.000) 0.000 2.156 ( 0.000 0.000 0.000) 0.000 2.169 ( 0.000 0.000 0.000) 0.000 2.216 ( 0.000 0.000 0.000) 0.000 2.216 ( 0.000 0.000 0.000) 0.000 2.217 ( -0.000 -0.000 0.000) 0.000 2.218 ( -0.000 -0.000 0.000) 0.000 2.240 ( 0.000 0.000 0.000) 0.000 2.248 ( 0.000 0.000 0.000) 0.000 2.248 ( 0.000 0.000 0.000) 0.000 2.285 ( 0.000 0.000 0.000) 0.000 2.349 ( 0.000 0.000 0.000) 0.000 2.349 ( 0.000 0.000 0.000) 0.000 2.392 ( -0.000 -0.000 0.000) 0.000 2.394 ( 0.000 0.000 0.000) 0.000 2.394 ( 0.000 0.000 0.000) 0.000 2.399 ( 0.000 0.000 0.000) 0.000 2.500 ( 0.000 0.000 0.000) 0.000 2.500 ( 0.000 0.000 0.000) 0.000 2.699 ( 0.000 0.000 0.000) 0.000 2.737 ( 0.000 0.000 0.000) 0.000 2.772 ( 0.000 0.000 0.000) 0.000 2.814 ( 0.000 0.000 0.000) 0.000 2.814 ( 0.000 0.000 0.000) 0.000 2.935 ( 0.000 0.000 0.000) 0.000 3.201 ( 0.000 0.000 0.000) 0.000 3.249 ( 0.000 0.000 0.000) 0.000 3.290 ( 0.000 0.000 0.000) 0.000 3.290 ( 0.000 0.000 0.000) 0.000 3.299 ( 0.000 0.000 0.000) 0.000 3.310 ( -0.000 -0.000 0.000) 0.000 3.322 ( 0.000 0.000 0.000) 0.000 3.322 ( 0.000 0.000 0.000) 0.000 3.326 ( -0.000 -0.000 0.000) 0.000 3.344 ( -0.000 -0.000 0.000) 0.000 3.344 ( 0.000 0.000 0.000) 0.000 3.347 ( 0.000 0.000 0.000) 0.000 3.361 ( 0.000 0.000 0.000) 0.000 3.361 ( 0.000 0.000 0.000) 0.000 3.383 ( 0.000 0.000 0.000) 0.000 3.398 ( 0.000 0.000 0.000) 0.000 3.398 ( 0.000 0.000 0.000) 0.000 3.427 ( 0.000 0.000 0.000) 0.000 3.450 ( 0.000 0.000 0.000) 0.000 3.493 ( 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 3.641 ( 0.000 0.000 0.000) 0.000 3.649 ( 0.000 0.000 0.000) 0.000 3.652 ( 0.000 0.000 0.000) 0.000 3.680 ( 0.000 0.000 0.000) 0.000 3.680 ( 0.000 0.000 0.000) 0.000 3.694 ( 0.000 0.000 0.000) 0.000 3.705 ( 0.000 0.000 0.000) 0.000 3.723 ( 0.000 0.000 0.000) 0.000 3.807 ( 0.000 0.000 0.000) 0.000 3.807 ( 0.000 0.000 0.000) 0.000 3.810 ( 0.000 0.000 0.000) 0.000 3.813 ( 0.000 0.000 0.000) 0.000 3.829 ( 0.000 0.000 0.000) 0.000 3.839 ( 0.000 0.000 0.000) 0.000 3.839 ( 0.000 0.000 0.000) 0.000 3.851 ( 0.000 0.000 0.000) 0.000 3.851 ( 0.000 0.000 0.000) 0.000 3.872 ( 0.000 0.000 0.000) 0.000 3.888 ( 0.000 0.000 0.000) 0.000 3.888 ( 0.000 0.000 0.000) 0.000 3.897 ( -0.000 -0.000 0.000) 0.000 3.979 ( 0.000 0.000 0.000) 0.000 3.982 ( 0.000 0.000 0.000) 0.000 3.987 ( 0.000 0.000 0.000) 0.000 4.071 ( 0.000 0.000 0.000) 0.000 4.071 ( 0.000 0.000 0.000) 0.000 8.164 ( 0.000 0.000 0.000) 0.000 8.210 ( 0.000 0.000 0.000) 0.000 8.212 ( -0.000 -0.000 0.000) 0.000 8.212 ( 0.000 0.000 0.000) 0.000 8.215 ( -0.000 -0.000 0.000) 0.000 8.261 ( 0.000 0.000 0.000) 0.000 8.466 ( 0.000 0.000 0.000) 0.000 8.466 ( 0.000 0.000 0.000) 0.000 8.467 ( 0.000 0.000 0.000) 0.000 8.467 ( 0.000 0.000 0.000) 0.000 8.512 ( 0.000 0.000 0.000) 0.000 8.513 ( 0.000 0.000 0.000) 0.000 8.520 ( 0.000 0.000 0.000) 0.000 8.520 ( 0.000 0.000 0.000) 0.000 8.525 ( 0.000 0.000 0.000) 0.000 8.527 ( 0.000 0.000 0.000) 0.000 10.133 ( 0.000 0.000 0.000) 0.000 10.155 ( 0.000 0.000 0.000) 0.000 10.161 ( -0.000 -0.000 0.000) 0.000 10.161 ( 0.000 0.000 0.000) 0.000 10.174 ( 0.000 0.000 0.000) 0.000 10.187 ( 0.000 0.000 0.000) 0.000 10.701 ( 0.000 0.000 0.000) 0.000 10.704 ( 0.000 0.000 0.000) 0.000 10.705 ( 0.000 0.000 0.000) 0.000 10.705 ( 0.000 0.000 0.000) 0.000 10.705 ( 0.000 0.000 0.000) 0.000 10.706 ( 0.000 0.000 0.000) 0.000 10.810 ( 0.000 0.000 0.000) 0.000 10.810 ( 0.000 0.000 0.000) 0.000 10.813 ( 0.000 0.000 0.000) 0.000 10.813 ( 0.000 0.000 0.000) 0.000 10.814 ( 0.000 0.000 0.000) 0.000 10.819 ( 0.000 0.000 0.000) 0.000 10.824 ( 0.000 0.000 0.000) 0.000 10.824 ( 0.000 0.000 0.000) 0.000 10.825 ( 0.000 0.000 0.000) 0.000 10.835 ( 0.000 0.000 0.000) 0.000 10.835 ( 0.000 0.000 0.000) 0.000 10.841 ( 0.000 0.000 0.000) 0.000 14.290 ( 0.000 0.000 0.000) 0.000 14.290 ( 0.000 0.000 0.000) 0.000 14.290 ( -0.007 -0.007 0.000) 0.010 14.290 ( 0.000 0.000 0.000) 0.000 14.290 ( 0.000 0.000 0.000) 0.000 14.290 ( 0.007 0.007 0.000) 0.010 14.303 ( 0.000 0.000 0.000) 0.000 14.303 ( 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 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 10 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 9.862 9.862 9.862) 17.081 0.630 ( 9.862 9.862 9.862) 17.081 0.861 ( 2.510 2.510 2.510) 4.347 0.861 ( 2.510 2.510 2.510) 4.347 0.905 ( 12.522 12.522 12.522) 21.688 0.998 ( 3.016 3.016 3.016) 5.224 1.017 ( 4.286 4.286 4.286) 7.424 1.066 ( 1.249 1.249 1.249) 2.163 1.066 ( 1.249 1.249 1.249) 2.163 1.171 ( -0.054 -0.054 -0.054) 0.093 1.171 ( -0.054 -0.054 -0.054) 0.093 1.212 ( -0.874 -0.874 -0.874) 1.514 1.245 ( -0.901 -0.901 -0.901) 1.560 1.265 ( -1.747 -1.747 -1.747) 3.027 1.265 ( -1.747 -1.747 -1.747) 3.027 1.316 ( -3.008 -3.008 -3.008) 5.211 1.316 ( -3.008 -3.008 -3.008) 5.211 1.355 ( -2.067 -2.067 -2.067) 3.581 1.372 ( 1.075 1.075 1.075) 1.861 1.374 ( 0.311 0.311 0.311) 0.539 1.374 ( 0.311 0.311 0.311) 0.539 1.406 ( -1.252 -1.252 -1.252) 2.168 1.406 ( -1.252 -1.252 -1.252) 2.168 1.437 ( -1.345 -1.345 -1.345) 2.330 1.453 ( -1.118 -1.118 -1.118) 1.936 1.463 ( -0.191 -0.191 -0.191) 0.331 1.463 ( -0.191 -0.191 -0.191) 0.331 1.508 ( -0.333 -0.333 -0.333) 0.577 1.508 ( -0.333 -0.333 -0.333) 0.577 1.539 ( 0.511 0.511 0.511) 0.885 1.539 ( 0.511 0.511 0.511) 0.885 1.561 ( -0.430 -0.430 -0.430) 0.744 1.561 ( -0.430 -0.430 -0.430) 0.744 1.592 ( -0.546 -0.546 -0.546) 0.946 1.592 ( -0.546 -0.546 -0.546) 0.946 1.618 ( -0.158 -0.158 -0.158) 0.274 1.619 ( -0.252 -0.252 -0.252) 0.436 1.619 ( -0.252 -0.252 -0.252) 0.436 1.631 ( 0.711 0.711 0.711) 1.231 1.644 ( 0.495 0.495 0.495) 0.857 1.647 ( 0.286 0.286 0.286) 0.496 1.675 ( -0.014 -0.014 -0.014) 0.025 1.675 ( -0.014 -0.014 -0.014) 0.025 1.709 ( -0.211 -0.211 -0.211) 0.365 1.709 ( -0.211 -0.211 -0.211) 0.365 1.710 ( -0.289 -0.289 -0.289) 0.501 1.757 ( 0.418 0.418 0.418) 0.724 1.757 ( -0.030 -0.030 -0.030) 0.052 1.757 ( -0.030 -0.030 -0.030) 0.052 1.795 ( -0.197 -0.197 -0.197) 0.342 1.805 ( -0.136 -0.136 -0.136) 0.236 1.805 ( -0.136 -0.136 -0.136) 0.236 1.831 ( 0.891 0.891 0.891) 1.543 1.840 ( -0.389 -0.389 -0.389) 0.673 1.840 ( -0.389 -0.389 -0.389) 0.673 1.853 ( -1.045 -1.045 -1.045) 1.810 1.878 ( 0.149 0.149 0.149) 0.258 1.878 ( 0.149 0.149 0.149) 0.258 1.879 ( -0.455 -0.455 -0.455) 0.789 1.922 ( 0.807 0.807 0.807) 1.397 1.922 ( 0.807 0.807 0.807) 1.397 1.963 ( 1.854 1.854 1.854) 3.211 1.979 ( -0.783 -0.783 -0.783) 1.355 1.979 ( -0.783 -0.783 -0.783) 1.355 2.014 ( -0.662 -0.662 -0.662) 1.147 2.044 ( -0.060 -0.060 -0.060) 0.104 2.044 ( -0.060 -0.060 -0.060) 0.104 2.065 ( -1.654 -1.654 -1.654) 2.866 2.091 ( -0.740 -0.740 -0.740) 1.282 2.091 ( -0.740 -0.740 -0.740) 1.282 2.128 ( -0.881 -0.881 -0.881) 1.526 2.128 ( -0.881 -0.881 -0.881) 1.526 2.135 ( -0.034 -0.034 -0.034) 0.058 2.164 ( -0.333 -0.333 -0.333) 0.577 2.165 ( -0.173 -0.173 -0.173) 0.301 2.165 ( -0.173 -0.173 -0.173) 0.301 2.204 ( -0.986 -0.986 -0.986) 1.707 2.217 ( -0.243 -0.243 -0.243) 0.421 2.246 ( 1.801 1.801 1.801) 3.120 2.246 ( 1.801 1.801 1.801) 3.120 2.267 ( -0.728 -0.728 -0.728) 1.261 2.311 ( 0.358 0.358 0.358) 0.620 2.311 ( 0.358 0.358 0.358) 0.620 2.333 ( 0.850 0.850 0.850) 1.473 2.333 ( 0.850 0.850 0.850) 1.473 2.389 ( 0.552 0.552 0.552) 0.955 2.389 ( 0.552 0.552 0.552) 0.955 2.394 ( 0.703 0.703 0.703) 1.217 2.489 ( 0.888 0.888 0.888) 1.537 2.508 ( 0.066 0.066 0.066) 0.113 2.725 ( 0.021 0.021 0.021) 0.037 2.755 ( -1.119 -1.119 -1.119) 1.939 2.755 ( -1.119 -1.119 -1.119) 1.939 2.857 ( -0.171 -0.171 -0.171) 0.297 2.864 ( -0.788 -0.788 -0.788) 1.366 2.864 ( -0.788 -0.788 -0.788) 1.366 3.228 ( 0.597 0.597 0.597) 1.034 3.228 ( 0.597 0.597 0.597) 1.034 3.257 ( 1.684 1.684 1.684) 2.917 3.281 ( -0.040 -0.040 -0.040) 0.069 3.306 ( 0.756 0.756 0.756) 1.309 3.306 ( 0.756 0.756 0.756) 1.309 3.312 ( -0.354 -0.354 -0.354) 0.613 3.325 ( 0.269 0.269 0.269) 0.465 3.325 ( 0.269 0.269 0.269) 0.465 3.350 ( 0.418 0.418 0.418) 0.723 3.350 ( 0.418 0.418 0.418) 0.723 3.363 ( -0.328 -0.328 -0.328) 0.568 3.363 ( -0.328 -0.328 -0.328) 0.568 3.368 ( 0.114 0.114 0.114) 0.198 3.397 ( 0.068 0.068 0.068) 0.117 3.398 ( -0.104 -0.104 -0.104) 0.180 3.401 ( -0.463 -0.463 -0.463) 0.802 3.401 ( -0.463 -0.463 -0.463) 0.802 3.498 ( 0.290 0.290 0.290) 0.502 3.498 ( 0.290 0.290 0.290) 0.502 3.499 ( -1.725 -1.725 -1.725) 2.988 3.590 ( 0.233 0.233 0.233) 0.403 3.590 ( 0.233 0.233 0.233) 0.403 3.619 ( 0.496 0.496 0.496) 0.858 3.654 ( 0.270 0.270 0.270) 0.467 3.654 ( 0.270 0.270 0.270) 0.467 3.684 ( -0.045 -0.045 -0.045) 0.078 3.700 ( 0.098 0.098 0.098) 0.170 3.700 ( 0.098 0.098 0.098) 0.170 3.725 ( -0.551 -0.551 -0.551) 0.954 3.806 ( 0.567 0.567 0.567) 0.981 3.806 ( 0.567 0.567 0.567) 0.981 3.807 ( 0.497 0.497 0.497) 0.861 3.816 ( 0.855 0.855 0.855) 1.481 3.816 ( 0.855 0.855 0.855) 1.481 3.819 ( 0.602 0.602 0.602) 1.043 3.833 ( 0.646 0.646 0.646) 1.119 3.833 ( 0.646 0.646 0.646) 1.119 3.851 ( 0.523 0.523 0.523) 0.905 3.856 ( -0.119 -0.119 -0.119) 0.206 3.856 ( -0.119 -0.119 -0.119) 0.206 3.913 ( -0.298 -0.298 -0.298) 0.516 3.913 ( -0.298 -0.298 -0.298) 0.516 3.923 ( -0.650 -0.650 -0.650) 1.127 3.998 ( -1.238 -1.238 -1.238) 2.144 3.998 ( -1.238 -1.238 -1.238) 2.144 4.058 ( -1.118 -1.118 -1.118) 1.936 4.214 ( -5.818 -5.818 -5.818) 10.077 8.178 ( 0.436 0.436 0.436) 0.755 8.179 ( 0.449 0.449 0.449) 0.778 8.179 ( 0.449 0.449 0.449) 0.778 8.245 ( -0.427 -0.427 -0.427) 0.739 8.245 ( -0.427 -0.427 -0.427) 0.739 8.249 ( -0.507 -0.507 -0.507) 0.878 8.465 ( 0.044 0.044 0.044) 0.076 8.465 ( 0.044 0.044 0.044) 0.076 8.468 ( -0.088 -0.088 -0.088) 0.152 8.468 ( -0.088 -0.088 -0.088) 0.152 8.513 ( 0.019 0.019 0.019) 0.032 8.513 ( 0.049 0.049 0.049) 0.085 8.513 ( 0.049 0.049 0.049) 0.085 8.521 ( 0.016 0.016 0.016) 0.029 8.521 ( 0.016 0.016 0.016) 0.029 8.535 ( -0.314 -0.314 -0.314) 0.544 10.138 ( 0.337 0.337 0.337) 0.583 10.138 ( 0.337 0.337 0.337) 0.583 10.149 ( 0.172 0.172 0.172) 0.298 10.174 ( -0.163 -0.163 -0.163) 0.283 10.185 ( -0.339 -0.339 -0.339) 0.586 10.185 ( -0.339 -0.339 -0.339) 0.586 10.702 ( 0.018 0.018 0.018) 0.031 10.702 ( 0.018 0.018 0.018) 0.031 10.703 ( 0.034 0.034 0.034) 0.058 10.705 ( 0.040 0.040 0.040) 0.070 10.705 ( 0.040 0.040 0.040) 0.070 10.707 ( -0.037 -0.037 -0.037) 0.065 10.809 ( 0.044 0.044 0.044) 0.076 10.809 ( 0.044 0.044 0.044) 0.076 10.812 ( 0.181 0.181 0.181) 0.313 10.813 ( -0.139 -0.139 -0.139) 0.241 10.813 ( -0.139 -0.139 -0.139) 0.241 10.822 ( -0.067 -0.067 -0.067) 0.116 10.822 ( -0.067 -0.067 -0.067) 0.116 10.827 ( 0.150 0.150 0.150) 0.259 10.829 ( 0.058 0.058 0.058) 0.101 10.829 ( 0.058 0.058 0.058) 0.101 10.832 ( 0.234 0.234 0.234) 0.405 10.842 ( -0.071 -0.071 -0.071) 0.123 14.289 ( 0.054 0.054 0.054) 0.094 14.290 ( 0.007 0.007 0.007) 0.012 14.290 ( 0.008 0.008 0.008) 0.014 14.290 ( 0.008 0.008 0.008) 0.014 14.290 ( -0.003 -0.003 -0.003) 0.005 14.290 ( -0.003 -0.003 -0.003) 0.005 14.303 ( 0.006 0.006 0.006) 0.011 14.303 ( 0.007 0.007 0.007) 0.012 ======================= 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 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( -7.508 8.422 8.422) 14.079 0.776 ( 7.508 8.422 8.422) 14.079 0.833 ( -7.642 8.897 8.897) 14.721 0.833 ( 7.642 8.897 8.897) 14.721 1.040 ( -1.967 -1.252 -1.252) 2.647 1.040 ( 1.967 -1.252 -1.252) 2.647 1.108 ( -3.545 -0.139 -0.139) 3.551 1.108 ( 3.545 -0.139 -0.139) 3.551 1.168 ( -0.007 -0.876 -0.876) 1.238 1.168 ( 0.007 -0.876 -0.876) 1.238 1.195 ( -5.218 -2.167 -2.167) 6.052 1.195 ( 5.218 -2.167 -2.167) 6.052 1.212 ( -0.449 1.047 1.047) 1.547 1.212 ( 0.449 1.047 1.047) 1.547 1.267 ( -0.012 -1.968 -1.968) 2.783 1.267 ( 0.012 -1.968 -1.968) 2.783 1.315 ( -5.919 1.400 1.400) 6.241 1.315 ( 5.919 1.400 1.400) 6.241 1.350 ( -0.029 -1.274 -1.274) 1.802 1.350 ( 0.029 -1.274 -1.274) 1.802 1.387 ( -1.796 -0.097 -0.097) 1.802 1.387 ( 1.796 -0.097 -0.097) 1.802 1.416 ( -0.572 -0.997 -0.997) 1.522 1.416 ( 0.572 -0.997 -0.997) 1.522 1.452 ( -3.625 1.538 1.538) 4.227 1.452 ( 3.625 1.538 1.538) 4.227 1.490 ( -1.301 -0.212 -0.212) 1.335 1.490 ( 1.301 -0.212 -0.212) 1.335 1.506 ( -0.057 1.192 1.192) 1.687 1.506 ( 0.057 1.192 1.192) 1.687 1.539 ( -1.292 1.293 1.293) 2.239 1.539 ( 1.292 1.293 1.293) 2.239 1.568 ( -0.830 0.629 0.629) 1.216 1.568 ( 0.830 0.629 0.629) 1.216 1.589 ( -1.482 -0.292 -0.292) 1.539 1.589 ( 1.482 -0.292 -0.292) 1.539 1.613 ( -0.086 0.533 0.533) 0.758 1.613 ( 0.086 0.533 0.533) 0.758 1.633 ( -0.662 0.265 0.265) 0.761 1.633 ( 0.662 0.265 0.265) 0.761 1.657 ( -0.511 0.030 0.030) 0.512 1.657 ( 0.511 0.030 0.030) 0.512 1.680 ( -0.012 -0.816 -0.816) 1.154 1.680 ( 0.012 -0.816 -0.816) 1.154 1.732 ( -0.245 0.680 0.680) 0.992 1.732 ( 0.245 0.680 0.680) 0.992 1.759 ( -0.389 0.370 0.370) 0.652 1.759 ( 0.389 0.370 0.370) 0.652 1.773 ( -0.610 0.464 0.464) 0.896 1.773 ( 0.610 0.464 0.464) 0.896 1.811 ( -0.985 0.806 0.806) 1.507 1.811 ( 0.985 0.806 0.806) 1.507 1.836 ( -0.326 -0.445 -0.445) 0.708 1.836 ( 0.326 -0.445 -0.445) 0.708 1.855 ( -0.225 -0.117 -0.117) 0.279 1.855 ( 0.225 -0.117 -0.117) 0.279 1.876 ( -0.601 -0.567 -0.567) 1.002 1.876 ( 0.601 -0.567 -0.567) 1.002 1.913 ( -1.470 -1.715 -1.715) 2.836 1.913 ( 1.470 -1.715 -1.715) 2.836 1.945 ( -1.522 -2.056 -2.056) 3.282 1.945 ( 1.522 -2.056 -2.056) 3.282 1.963 ( -0.055 0.668 0.668) 0.947 1.963 ( 0.055 0.668 0.668) 0.947 2.017 ( -2.820 -0.020 -0.020) 2.820 2.017 ( 2.820 -0.020 -0.020) 2.820 2.058 ( -0.320 -0.416 -0.416) 0.669 2.058 ( 0.320 -0.416 -0.416) 0.669 2.086 ( -0.670 -1.118 -1.118) 1.717 2.086 ( 0.670 -1.118 -1.118) 1.717 2.109 ( -0.299 0.673 0.673) 0.997 2.109 ( 0.299 0.673 0.673) 0.997 2.151 ( -0.019 -0.737 -0.737) 1.043 2.151 ( 0.019 -0.737 -0.737) 1.043 2.169 ( -0.002 -1.342 -1.342) 1.897 2.169 ( 0.002 -1.342 -1.342) 1.897 2.200 ( -1.032 -1.785 -1.785) 2.727 2.200 ( 1.032 -1.785 -1.785) 2.727 2.263 ( -0.027 1.865 1.865) 2.637 2.263 ( 0.027 1.865 1.865) 2.637 2.292 ( -1.190 0.759 0.759) 1.602 2.292 ( 1.190 0.759 0.759) 1.602 2.323 ( -0.937 0.638 0.638) 1.300 2.323 ( 0.937 0.638 0.638) 1.300 2.368 ( -1.518 0.598 0.598) 1.738 2.368 ( 1.518 0.598 0.598) 1.738 2.405 ( -0.120 -0.505 -0.505) 0.724 2.405 ( 0.120 -0.505 -0.505) 0.724 2.506 ( -0.539 0.748 0.748) 1.187 2.506 ( 0.539 0.748 0.748) 1.187 2.725 ( -0.193 0.004 0.004) 0.193 2.725 ( 0.193 0.004 0.004) 0.193 2.791 ( -3.169 -0.847 -0.847) 3.388 2.791 ( 3.169 -0.847 -0.847) 3.388 2.869 ( -0.005 -1.470 -1.470) 2.080 2.869 ( 0.005 -1.470 -1.470) 2.080 3.234 ( -0.037 1.221 1.221) 1.728 3.234 ( 0.037 1.221 1.221) 1.728 3.289 ( -0.081 0.600 0.600) 0.853 3.289 ( 0.081 0.600 0.600) 0.853 3.306 ( -0.984 1.146 1.146) 1.896 3.306 ( 0.984 1.146 1.146) 1.896 3.317 ( -0.339 0.588 0.588) 0.898 3.317 ( 0.339 0.588 0.588) 0.898 3.341 ( -0.366 0.367 0.367) 0.635 3.341 ( 0.366 0.367 0.367) 0.635 3.353 ( -0.672 -0.061 -0.061) 0.678 3.353 ( 0.672 -0.061 -0.061) 0.678 3.370 ( -0.230 0.080 0.080) 0.257 3.370 ( 0.230 0.080 0.080) 0.257 3.390 ( -0.765 -0.369 -0.369) 0.926 3.390 ( 0.765 -0.369 -0.369) 0.926 3.404 ( -0.001 -0.742 -0.742) 1.050 3.404 ( 0.001 -0.742 -0.742) 1.050 3.482 ( -0.054 -0.092 -0.092) 0.141 3.482 ( 0.054 -0.092 -0.092) 0.141 3.543 ( -2.800 0.470 0.470) 2.877 3.543 ( 2.800 0.470 0.470) 2.877 3.619 ( -0.661 0.390 0.390) 0.861 3.619 ( 0.661 0.390 0.390) 0.861 3.657 ( -0.011 0.579 0.579) 0.818 3.657 ( 0.011 0.579 0.579) 0.818 3.689 ( -0.461 0.094 0.094) 0.480 3.689 ( 0.461 0.094 0.094) 0.480 3.712 ( -0.527 -0.461 -0.461) 0.838 3.712 ( 0.527 -0.461 -0.461) 0.838 3.811 ( -0.006 0.948 0.948) 1.341 3.811 ( 0.006 0.948 0.948) 1.341 3.818 ( -0.392 0.851 0.851) 1.266 3.818 ( 0.392 0.851 0.851) 1.266 3.825 ( -0.029 1.034 1.034) 1.463 3.825 ( 0.029 1.034 1.034) 1.463 3.842 ( -0.145 0.090 0.090) 0.193 3.842 ( 0.145 0.090 0.090) 0.193 3.859 ( -0.029 -0.175 -0.175) 0.249 3.859 ( 0.029 -0.175 -0.175) 0.249 3.884 ( -1.871 0.497 0.497) 1.998 3.884 ( 1.871 0.497 0.497) 1.998 3.919 ( -0.007 -0.673 -0.673) 0.951 3.919 ( 0.007 -0.673 -0.673) 0.951 3.964 ( -0.714 -0.607 -0.607) 1.117 3.964 ( 0.714 -0.607 -0.607) 1.117 4.108 ( -4.698 -5.759 -5.759) 9.403 4.108 ( 4.698 -5.759 -5.759) 9.403 8.179 ( -0.000 0.681 0.681) 0.964 8.179 ( 0.000 0.681 0.681) 0.964 8.212 ( -1.933 -0.008 -0.008) 1.933 8.212 ( 1.933 -0.008 -0.008) 1.933 8.246 ( -0.010 -0.689 -0.689) 0.975 8.246 ( 0.010 -0.689 -0.689) 0.975 8.466 ( -0.047 -0.018 -0.018) 0.053 8.466 ( 0.047 -0.018 -0.018) 0.053 8.466 ( -0.044 -0.026 -0.026) 0.057 8.466 ( 0.044 -0.026 -0.026) 0.057 8.513 ( -0.000 0.066 0.066) 0.093 8.513 ( 0.000 0.066 0.066) 0.093 8.517 ( -0.230 0.067 0.067) 0.249 8.517 ( 0.230 0.067 0.067) 0.249 8.527 ( -0.387 -0.223 -0.223) 0.499 8.527 ( 0.387 -0.223 -0.223) 0.499 10.141 ( -0.024 0.481 0.481) 0.681 10.141 ( 0.024 0.481 0.481) 0.681 10.163 ( -0.921 -0.068 -0.068) 0.926 10.163 ( 0.921 -0.068 -0.068) 0.926 10.182 ( -0.035 -0.414 -0.414) 0.586 10.182 ( 0.035 -0.414 -0.414) 0.586 10.702 ( -0.001 0.041 0.041) 0.058 10.702 ( 0.001 0.041 0.041) 0.058 10.705 ( -0.069 0.010 0.010) 0.070 10.705 ( 0.069 0.010 0.010) 0.070 10.706 ( -0.058 0.011 0.011) 0.060 10.706 ( 0.058 0.011 0.011) 0.060 10.809 ( -0.009 0.054 0.054) 0.076 10.809 ( 0.009 0.054 0.054) 0.076 10.812 ( -0.005 -0.107 -0.107) 0.152 10.812 ( 0.005 -0.107 -0.107) 0.152 10.818 ( -0.246 0.027 0.027) 0.249 10.818 ( 0.246 0.027 0.027) 0.249 10.824 ( -0.188 0.046 0.046) 0.199 10.824 ( 0.188 0.046 0.046) 0.199 10.831 ( -0.012 0.080 0.080) 0.114 10.831 ( 0.012 0.080 0.080) 0.114 10.838 ( -0.289 0.066 0.066) 0.303 10.838 ( 0.289 0.066 0.066) 0.303 14.290 ( -0.043 0.026 0.026) 0.056 14.290 ( 0.043 0.026 0.026) 0.056 14.290 ( -0.003 0.009 0.009) 0.013 14.290 ( 0.003 0.009 0.009) 0.013 14.290 ( -0.005 0.002 0.002) 0.006 14.290 ( 0.005 0.002 0.002) 0.006 14.303 ( -0.001 0.009 0.009) 0.012 14.303 ( 0.001 0.009 0.009) 0.012 ======================= 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 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( -0.000 -0.000 10.265) 10.265 0.930 ( 0.000 0.000 5.533) 5.533 0.930 ( 0.000 0.000 5.533) 5.533 0.940 ( -0.000 -0.000 7.802) 7.802 1.013 ( 0.000 0.000 2.862) 2.862 1.031 ( -0.000 -0.000 2.522) 2.522 1.033 ( 0.000 0.000 1.480) 1.480 1.033 ( 0.000 0.000 1.480) 1.480 1.161 ( -0.000 -0.000 -3.036) 3.036 1.173 ( 0.000 0.000 -1.341) 1.341 1.173 ( 0.000 0.000 -1.341) 1.341 1.222 ( 0.000 0.000 -6.573) 6.573 1.222 ( 0.000 0.000 -6.573) 6.573 1.224 ( 0.000 0.000 -3.722) 3.722 1.231 ( 0.000 0.000 -1.405) 1.405 1.269 ( 0.000 0.000 -3.640) 3.640 1.318 ( 0.000 0.000 1.629) 1.629 1.318 ( 0.000 0.000 1.629) 1.629 1.336 ( 0.000 0.000 -3.826) 3.826 1.353 ( 0.000 0.000 -1.504) 1.504 1.369 ( 0.000 0.000 -2.125) 2.125 1.403 ( -0.000 -0.000 5.321) 5.321 1.403 ( 0.000 0.000 5.321) 5.321 1.412 ( 0.000 0.000 -1.525) 1.525 1.438 ( 0.000 0.000 3.278) 3.278 1.491 ( 0.000 0.000 -1.366) 1.366 1.511 ( 0.000 0.000 1.015) 1.015 1.516 ( 0.000 0.000 0.842) 0.842 1.518 ( -0.000 -0.000 2.515) 2.515 1.518 ( 0.000 0.000 2.515) 2.515 1.536 ( 0.000 0.000 2.482) 2.482 1.565 ( 0.000 0.000 1.177) 1.177 1.565 ( 0.000 0.000 1.177) 1.177 1.590 ( 0.000 0.000 -1.024) 1.024 1.590 ( 0.000 0.000 -1.024) 1.024 1.596 ( -0.000 -0.000 -1.241) 1.241 1.597 ( 0.000 0.000 0.225) 0.225 1.630 ( 0.000 0.000 -1.958) 1.958 1.630 ( 0.000 0.000 -1.958) 1.958 1.635 ( -0.000 -0.000 2.962) 2.962 1.640 ( 0.000 0.000 2.573) 2.573 1.644 ( 0.000 0.000 -3.146) 3.146 1.677 ( 0.000 0.000 2.175) 2.175 1.703 ( -0.000 -0.000 0.227) 0.227 1.703 ( 0.000 0.000 0.227) 0.227 1.709 ( 0.000 0.000 3.305) 3.305 1.742 ( 0.000 0.000 -1.448) 1.448 1.797 ( 0.000 0.000 1.377) 1.377 1.799 ( -0.000 -0.000 1.335) 1.335 1.804 ( 0.000 0.000 0.312) 0.312 1.804 ( 0.000 0.000 0.312) 0.312 1.810 ( 0.000 0.000 1.880) 1.880 1.810 ( 0.000 0.000 1.880) 1.880 1.839 ( 0.000 0.000 1.304) 1.304 1.839 ( 0.000 0.000 1.304) 1.304 1.846 ( -0.000 -0.000 2.888) 2.888 1.861 ( 0.000 0.000 -0.280) 0.280 1.861 ( 0.000 0.000 -0.280) 0.280 1.864 ( -0.000 -0.000 -0.866) 0.866 1.923 ( 0.000 0.000 0.035) 0.035 1.930 ( 0.000 0.000 -1.915) 1.915 1.930 ( 0.000 0.000 -1.915) 1.915 1.960 ( 0.000 0.000 -0.512) 0.512 2.000 ( 0.000 0.000 -0.083) 0.083 2.013 ( 0.000 0.000 -0.801) 0.801 2.026 ( -0.000 -0.000 0.501) 0.501 2.026 ( 0.000 0.000 0.501) 0.501 2.049 ( 0.000 0.000 -0.946) 0.946 2.063 ( 0.000 0.000 -3.050) 3.050 2.099 ( 0.000 0.000 1.742) 1.742 2.112 ( 0.000 0.000 -3.889) 3.889 2.124 ( 0.000 0.000 -1.469) 1.469 2.124 ( 0.000 0.000 -1.469) 1.469 2.146 ( 0.000 0.000 -0.744) 0.744 2.152 ( 0.000 0.000 -4.144) 4.144 2.152 ( 0.000 0.000 -4.144) 4.144 2.186 ( 0.000 0.000 -1.970) 1.970 2.187 ( 0.000 0.000 -4.096) 4.096 2.277 ( 0.000 0.000 4.063) 4.063 2.285 ( 0.000 0.000 2.722) 2.722 2.285 ( 0.000 0.000 2.722) 2.722 2.316 ( 0.000 0.000 2.342) 2.342 2.338 ( 0.000 0.000 -0.922) 0.922 2.338 ( 0.000 0.000 -0.922) 0.922 2.381 ( -0.000 -0.000 -0.889) 0.889 2.381 ( 0.000 0.000 -1.262) 1.262 2.381 ( 0.000 0.000 -1.262) 1.262 2.398 ( 0.000 0.000 -0.785) 0.785 2.516 ( 0.000 0.000 1.342) 1.342 2.516 ( 0.000 0.000 1.342) 1.342 2.708 ( 0.000 0.000 1.772) 1.772 2.760 ( 0.000 0.000 1.346) 1.346 2.775 ( 0.000 0.000 0.209) 0.209 2.795 ( 0.000 0.000 -1.561) 1.561 2.795 ( 0.000 0.000 -1.561) 1.561 2.879 ( 0.000 0.000 -5.057) 5.057 3.236 ( 0.000 0.000 3.211) 3.211 3.263 ( 0.000 0.000 1.606) 1.606 3.296 ( 0.000 0.000 0.438) 0.438 3.296 ( 0.000 0.000 0.438) 0.438 3.312 ( 0.000 0.000 0.107) 0.107 3.329 ( 0.000 0.000 1.955) 1.955 3.335 ( 0.000 0.000 0.071) 0.071 3.338 ( 0.000 0.000 1.266) 1.266 3.338 ( 0.000 0.000 1.266) 1.266 3.349 ( -0.000 -0.000 0.488) 0.488 3.349 ( -0.000 -0.000 0.488) 0.488 3.349 ( 0.000 0.000 0.618) 0.618 3.360 ( 0.000 0.000 -0.026) 0.026 3.360 ( 0.000 0.000 -0.026) 0.026 3.380 ( 0.000 0.000 -0.377) 0.377 3.389 ( 0.000 0.000 -0.844) 0.844 3.389 ( 0.000 0.000 -0.844) 0.844 3.405 ( 0.000 0.000 -2.088) 2.088 3.479 ( 0.000 0.000 2.991) 2.991 3.501 ( 0.000 0.000 1.377) 1.377 3.535 ( 0.000 0.000 1.801) 1.801 3.535 ( 0.000 0.000 1.801) 1.801 3.626 ( 0.000 0.000 -2.078) 2.078 3.634 ( 0.000 0.000 -2.337) 2.337 3.662 ( 0.000 0.000 0.943) 0.943 3.680 ( 0.000 0.000 -0.419) 0.419 3.684 ( 0.000 0.000 0.241) 0.241 3.684 ( 0.000 0.000 0.241) 0.241 3.699 ( 0.000 0.000 -0.563) 0.563 3.713 ( 0.000 0.000 -1.215) 1.215 3.820 ( 0.000 0.000 1.135) 1.135 3.820 ( 0.000 0.000 1.135) 1.135 3.827 ( 0.000 0.000 1.575) 1.575 3.828 ( 0.000 0.000 1.737) 1.737 3.840 ( 0.000 0.000 0.990) 0.990 3.843 ( 0.000 0.000 -0.323) 0.323 3.843 ( 0.000 0.000 -0.323) 0.323 3.848 ( 0.000 0.000 0.403) 0.403 3.848 ( 0.000 0.000 0.403) 0.403 3.869 ( 0.000 0.000 -0.364) 0.364 3.887 ( 0.000 0.000 0.301) 0.301 3.887 ( 0.000 0.000 0.301) 0.301 3.900 ( 0.000 0.000 0.513) 0.513 3.944 ( 0.000 0.000 -2.639) 2.639 3.960 ( 0.000 0.000 -1.863) 1.863 3.964 ( 0.000 0.000 -2.375) 2.375 4.021 ( 0.000 0.000 -4.484) 4.484 4.021 ( 0.000 0.000 -4.484) 4.484 8.178 ( 0.000 0.000 1.389) 1.389 8.211 ( 0.000 0.000 0.054) 0.054 8.212 ( -0.000 -0.000 0.001) 0.001 8.212 ( 0.000 0.000 0.001) 0.001 8.214 ( -0.000 -0.000 -0.080) 0.080 8.246 ( 0.000 0.000 -1.392) 1.392 8.466 ( 0.000 0.000 -0.001) 0.001 8.466 ( 0.000 0.000 -0.001) 0.001 8.466 ( 0.000 0.000 -0.035) 0.035 8.466 ( 0.000 0.000 -0.035) 0.035 8.513 ( 0.000 0.000 0.191) 0.191 8.514 ( 0.000 0.000 0.167) 0.167 8.519 ( 0.000 0.000 -0.044) 0.044 8.519 ( 0.000 0.000 -0.044) 0.044 8.523 ( 0.000 0.000 -0.181) 0.181 8.525 ( 0.000 0.000 -0.267) 0.267 10.142 ( 0.000 0.000 0.867) 0.867 10.156 ( 0.000 0.000 0.187) 0.187 10.161 ( -0.000 -0.000 0.035) 0.035 10.161 ( 0.000 0.000 0.035) 0.035 10.170 ( -0.000 -0.000 -0.415) 0.415 10.180 ( 0.000 0.000 -0.728) 0.728 10.702 ( 0.000 0.000 0.121) 0.121 10.704 ( 0.000 0.000 0.022) 0.022 10.705 ( 0.000 0.000 -0.004) 0.004 10.705 ( 0.000 0.000 -0.004) 0.004 10.705 ( 0.000 0.000 -0.013) 0.013 10.706 ( 0.000 0.000 -0.014) 0.014 10.809 ( 0.000 0.000 -0.024) 0.024 10.809 ( 0.000 0.000 -0.024) 0.024 10.811 ( 0.000 0.000 -0.158) 0.158 10.811 ( 0.000 0.000 -0.158) 0.158 10.817 ( 0.000 0.000 0.331) 0.331 10.822 ( 0.000 0.000 0.211) 0.211 10.825 ( 0.000 0.000 0.084) 0.084 10.825 ( 0.000 0.000 0.084) 0.084 10.826 ( -0.000 -0.000 0.091) 0.091 10.836 ( 0.000 0.000 -0.455) 0.455 10.838 ( 0.000 0.000 0.175) 0.175 10.838 ( 0.000 0.000 0.175) 0.175 14.290 ( -0.014 -0.014 0.014) 0.024 14.290 ( -0.005 -0.005 0.012) 0.014 14.290 ( 0.000 0.000 0.012) 0.012 14.290 ( 0.002 0.002 0.014) 0.014 14.290 ( 0.003 0.003 0.014) 0.015 14.290 ( 0.014 0.014 0.015) 0.025 14.303 ( 0.000 0.000 0.011) 0.011 14.303 ( 0.000 0.000 0.011) 0.011 ======================= 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 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 Number of triplets: 6 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( -0.000 -0.000 -0.000) 0.000 1.057 ( -0.000 -0.000 -0.000) 0.000 1.057 ( 0.000 0.000 0.000) 0.000 1.057 ( 0.000 0.000 0.000) 0.000 1.064 ( -1.120 -1.120 -1.120) 1.940 1.064 ( -1.144 -1.144 -1.144) 1.982 1.064 ( -0.713 -0.713 -0.713) 1.235 1.064 ( 0.713 0.713 0.713) 1.235 1.064 ( 1.144 1.144 1.144) 1.982 1.064 ( 1.120 1.120 1.120) 1.940 1.167 ( -2.484 -2.484 -2.484) 4.302 1.167 ( -2.484 -2.484 -2.484) 4.302 1.167 ( -2.482 -2.482 -2.482) 4.299 1.167 ( 2.482 2.482 2.482) 4.299 1.167 ( 2.484 2.484 2.484) 4.302 1.167 ( 2.484 2.484 2.484) 4.302 1.342 ( -1.321 -1.321 -1.321) 2.288 1.342 ( -1.322 -1.322 -1.322) 2.290 1.342 ( -1.282 -1.282 -1.282) 2.220 1.342 ( 1.282 1.282 1.282) 2.220 1.342 ( 1.322 1.322 1.322) 2.290 1.342 ( 1.321 1.321 1.321) 2.288 1.505 ( -1.362 -1.362 -1.362) 2.359 1.505 ( -0.953 -0.953 -0.953) 1.650 1.505 ( -0.850 -0.850 -0.850) 1.472 1.505 ( 0.850 0.850 0.850) 1.472 1.505 ( 0.953 0.953 0.953) 1.650 1.505 ( 1.362 1.362 1.362) 2.359 1.562 ( -0.000 -0.000 -0.000) 0.000 1.562 ( -0.000 -0.000 -0.000) 0.000 1.569 ( -0.000 -0.000 -0.000) 0.000 1.569 ( -0.000 -0.000 -0.000) 0.000 1.569 ( 0.000 0.000 0.000) 0.000 1.569 ( 0.000 0.000 0.000) 0.000 1.579 ( -0.766 -0.766 -0.766) 1.326 1.579 ( -0.766 -0.766 -0.766) 1.326 1.579 ( -0.759 -0.759 -0.759) 1.314 1.579 ( 0.759 0.759 0.759) 1.314 1.579 ( 0.766 0.766 0.766) 1.326 1.579 ( 0.766 0.766 0.766) 1.326 1.699 ( -1.102 -1.102 -1.102) 1.909 1.699 ( -1.117 -1.117 -1.117) 1.934 1.699 ( -0.900 -0.900 -0.900) 1.559 1.699 ( 0.900 0.900 0.900) 1.559 1.699 ( 1.117 1.117 1.117) 1.934 1.699 ( 1.102 1.102 1.102) 1.909 1.804 ( -1.756 -1.756 -1.756) 3.042 1.804 ( -1.751 -1.751 -1.751) 3.033 1.804 ( -1.720 -1.720 -1.720) 2.979 1.804 ( 1.720 1.720 1.720) 2.979 1.804 ( 1.751 1.751 1.751) 3.033 1.804 ( 1.756 1.756 1.756) 3.042 1.848 ( 0.000 0.000 0.000) 0.000 1.848 ( 0.000 0.000 0.000) 0.000 1.848 ( 0.000 0.000 0.000) 0.000 1.848 ( 0.000 0.000 0.000) 0.000 1.851 ( 0.000 0.000 0.000) 0.000 1.851 ( 0.000 0.000 0.000) 0.000 1.935 ( -2.194 -2.194 -2.194) 3.799 1.935 ( -2.206 -2.206 -2.206) 3.822 1.935 ( -0.207 -0.207 -0.207) 0.358 1.935 ( 0.207 0.207 0.207) 0.358 1.935 ( 2.206 2.206 2.206) 3.822 1.935 ( 2.194 2.194 2.194) 3.799 2.037 ( 0.000 0.000 0.000) 0.000 2.037 ( 0.000 0.000 0.000) 0.000 2.038 ( -1.235 -1.235 -1.235) 2.138 2.038 ( -1.157 -1.157 -1.157) 2.005 2.038 ( -1.055 -1.055 -1.055) 1.827 2.038 ( 1.055 1.055 1.055) 1.827 2.038 ( 1.157 1.157 1.157) 2.005 2.038 ( 1.235 1.235 1.235) 2.138 2.141 ( -0.874 -0.874 -0.874) 1.515 2.141 ( -0.884 -0.884 -0.884) 1.530 2.141 ( -0.746 -0.746 -0.746) 1.291 2.141 ( 0.746 0.746 0.746) 1.291 2.141 ( 0.884 0.884 0.884) 1.530 2.141 ( 0.874 0.874 0.874) 1.515 2.326 ( 0.000 0.000 0.000) 0.000 2.326 ( 0.000 0.000 0.000) 0.000 2.326 ( 0.000 0.000 0.000) 0.000 2.326 ( 0.000 0.000 0.000) 0.000 2.357 ( -1.531 -1.531 -1.531) 2.652 2.357 ( -1.140 -1.140 -1.140) 1.974 2.357 ( -1.008 -1.008 -1.008) 1.747 2.357 ( 1.008 1.008 1.008) 1.747 2.357 ( 1.140 1.140 1.140) 1.974 2.357 ( 1.531 1.531 1.531) 2.652 2.534 ( 0.000 0.000 0.000) 0.000 2.534 ( 0.000 0.000 0.000) 0.000 2.775 ( -1.662 -1.662 -1.662) 2.879 2.775 ( -1.660 -1.660 -1.660) 2.875 2.775 ( -1.644 -1.644 -1.644) 2.848 2.775 ( 1.644 1.644 1.644) 2.848 2.775 ( 1.660 1.660 1.660) 2.875 2.775 ( 1.662 1.662 1.662) 2.879 3.301 ( -1.215 -1.215 -1.215) 2.104 3.301 ( -1.240 -1.240 -1.240) 2.148 3.301 ( -0.520 -0.520 -0.520) 0.900 3.301 ( 0.520 0.520 0.520) 0.900 3.301 ( 1.240 1.240 1.240) 2.148 3.301 ( 1.215 1.215 1.215) 2.104 3.355 ( 0.000 0.000 0.000) 0.000 3.355 ( 0.000 0.000 0.000) 0.000 3.355 ( 0.000 0.000 0.000) 0.000 3.355 ( 0.000 0.000 0.000) 0.000 3.366 ( -0.830 -0.830 -0.830) 1.438 3.366 ( -0.434 -0.434 -0.434) 0.752 3.366 ( -0.420 -0.420 -0.420) 0.728 3.366 ( 0.420 0.420 0.420) 0.728 3.366 ( 0.434 0.434 0.434) 0.752 3.366 ( 0.830 0.830 0.830) 1.438 3.372 ( 0.000 0.000 0.000) 0.000 3.372 ( 0.000 0.000 0.000) 0.000 3.558 ( -2.866 -2.866 -2.866) 4.964 3.558 ( -1.484 -1.484 -1.484) 2.571 3.558 ( -1.442 -1.442 -1.442) 2.497 3.558 ( 1.442 1.442 1.442) 2.497 3.558 ( 1.484 1.484 1.484) 2.571 3.558 ( 2.866 2.866 2.866) 4.964 3.686 ( -0.568 -0.568 -0.568) 0.984 3.686 ( -0.581 -0.581 -0.581) 1.006 3.686 ( -0.320 -0.320 -0.320) 0.555 3.686 ( 0.320 0.320 0.320) 0.555 3.686 ( 0.581 0.581 0.581) 1.006 3.686 ( 0.568 0.568 0.568) 0.984 3.833 ( 0.000 0.000 0.000) 0.000 3.833 ( 0.000 0.000 0.000) 0.000 3.833 ( 0.000 0.000 0.000) 0.000 3.833 ( 0.000 0.000 0.000) 0.000 3.856 ( -0.415 -0.415 -0.415) 0.720 3.856 ( -0.423 -0.423 -0.423) 0.733 3.856 ( -0.147 -0.147 -0.147) 0.255 3.856 ( 0.147 0.147 0.147) 0.255 3.856 ( 0.423 0.423 0.423) 0.733 3.856 ( 0.415 0.415 0.415) 0.720 3.920 ( -0.769 -0.769 -0.769) 1.331 3.920 ( -0.780 -0.780 -0.780) 1.351 3.920 ( -0.202 -0.202 -0.202) 0.350 3.920 ( 0.202 0.202 0.202) 0.350 3.920 ( 0.780 0.780 0.780) 1.351 3.920 ( 0.769 0.769 0.769) 1.331 3.939 ( -0.000 -0.000 -0.000) 0.000 3.939 ( 0.000 0.000 0.000) 0.000 8.212 ( -0.655 -0.655 -0.655) 1.134 8.212 ( -0.654 -0.654 -0.654) 1.134 8.212 ( -0.651 -0.651 -0.651) 1.127 8.212 ( 0.651 0.651 0.651) 1.127 8.212 ( 0.654 0.654 0.654) 1.134 8.212 ( 0.655 0.655 0.655) 1.134 8.466 ( 0.000 0.000 0.000) 0.000 8.466 ( 0.000 0.000 0.000) 0.000 8.466 ( 0.000 0.000 0.000) 0.000 8.466 ( 0.000 0.000 0.000) 0.000 8.519 ( -0.183 -0.183 -0.183) 0.317 8.519 ( -0.099 -0.099 -0.099) 0.172 8.519 ( -0.095 -0.095 -0.095) 0.164 8.519 ( 0.095 0.095 0.095) 0.164 8.519 ( 0.099 0.099 0.099) 0.172 8.519 ( 0.183 0.183 0.183) 0.317 10.162 ( -0.403 -0.403 -0.403) 0.698 10.162 ( -0.411 -0.411 -0.411) 0.711 10.162 ( -0.290 -0.290 -0.290) 0.502 10.162 ( 0.290 0.290 0.290) 0.502 10.162 ( 0.411 0.411 0.411) 0.711 10.162 ( 0.403 0.403 0.403) 0.698 10.705 ( -0.043 -0.043 -0.043) 0.074 10.705 ( -0.043 -0.043 -0.043) 0.075 10.705 ( -0.036 -0.036 -0.036) 0.063 10.705 ( 0.036 0.036 0.036) 0.063 10.705 ( 0.043 0.043 0.043) 0.075 10.705 ( 0.043 0.043 0.043) 0.074 10.809 ( 0.000 0.000 0.000) 0.000 10.809 ( 0.000 0.000 0.000) 0.000 10.809 ( 0.000 0.000 0.000) 0.000 10.809 ( 0.000 0.000 0.000) 0.000 10.826 ( -0.195 -0.195 -0.195) 0.337 10.826 ( -0.181 -0.181 -0.181) 0.314 10.826 ( -0.165 -0.165 -0.165) 0.285 10.826 ( 0.165 0.165 0.165) 0.285 10.826 ( 0.181 0.181 0.181) 0.314 10.826 ( 0.195 0.195 0.195) 0.337 10.840 ( 0.000 0.000 0.000) 0.000 10.840 ( 0.000 0.000 0.000) 0.000 14.290 ( -0.001 -0.001 -0.001) 0.002 14.290 ( -0.001 -0.001 -0.001) 0.002 14.290 ( -0.001 -0.001 -0.001) 0.002 14.290 ( 0.001 0.001 0.001) 0.002 14.290 ( 0.001 0.001 0.001) 0.002 14.290 ( 0.001 0.001 0.001) 0.002 14.303 ( 0.000 0.000 0.000) 0.000 14.303 ( 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 50.857 50.857 50.857 -0.000 -0.000 0.000 3/12288 20.0 8.144 8.144 8.144 -0.000 -0.000 0.000 3/12288 30.0 3.737 3.737 3.737 -0.000 -0.000 0.000 3/12288 40.0 2.364 2.364 2.364 -0.000 -0.000 0.000 3/12288 50.0 1.727 1.727 1.727 -0.000 -0.000 0.000 3/12288 60.0 1.364 1.364 1.364 -0.000 -0.000 0.000 3/12288 70.0 1.131 1.131 1.131 -0.000 -0.000 0.000 3/12288 80.0 0.967 0.967 0.967 -0.000 -0.000 0.000 3/12288 90.0 0.847 0.847 0.847 -0.000 -0.000 0.000 3/12288 100.0 0.753 0.753 0.753 -0.000 -0.000 0.000 3/12288 110.0 0.679 0.679 0.679 -0.000 -0.000 0.000 3/12288 120.0 0.618 0.618 0.618 -0.000 -0.000 0.000 3/12288 130.0 0.568 0.568 0.568 -0.000 -0.000 0.000 3/12288 140.0 0.525 0.525 0.525 -0.000 -0.000 0.000 3/12288 150.0 0.489 0.489 0.489 -0.000 -0.000 0.000 3/12288 160.0 0.457 0.457 0.457 -0.000 -0.000 0.000 3/12288 170.0 0.429 0.429 0.429 -0.000 -0.000 0.000 3/12288 180.0 0.405 0.405 0.405 -0.000 -0.000 0.000 3/12288 190.0 0.383 0.383 0.383 -0.000 -0.000 0.000 3/12288 200.0 0.363 0.363 0.363 -0.000 -0.000 0.000 3/12288 210.0 0.345 0.345 0.345 -0.000 -0.000 0.000 3/12288 220.0 0.329 0.329 0.329 -0.000 -0.000 0.000 3/12288 230.0 0.315 0.315 0.315 -0.000 -0.000 0.000 3/12288 240.0 0.302 0.302 0.302 -0.000 -0.000 0.000 3/12288 250.0 0.289 0.289 0.289 -0.000 -0.000 0.000 3/12288 260.0 0.278 0.278 0.278 -0.000 -0.000 0.000 3/12288 270.0 0.268 0.268 0.268 -0.000 -0.000 0.000 3/12288 280.0 0.258 0.258 0.258 -0.000 -0.000 0.000 3/12288 290.0 0.249 0.249 0.249 -0.000 -0.000 0.000 3/12288 300.0 0.241 0.241 0.241 -0.000 -0.000 0.000 3/12288 310.0 0.233 0.233 0.233 -0.000 -0.000 0.000 3/12288 320.0 0.225 0.225 0.225 -0.000 -0.000 0.000 3/12288 330.0 0.218 0.218 0.218 -0.000 -0.000 0.000 3/12288 340.0 0.212 0.212 0.212 -0.000 -0.000 0.000 3/12288 350.0 0.206 0.206 0.206 -0.000 -0.000 0.000 3/12288 360.0 0.200 0.200 0.200 -0.000 -0.000 0.000 3/12288 370.0 0.195 0.195 0.195 -0.000 -0.000 0.000 3/12288 380.0 0.190 0.190 0.190 -0.000 -0.000 0.000 3/12288 390.0 0.185 0.185 0.185 -0.000 -0.000 0.000 3/12288 400.0 0.180 0.180 0.180 -0.000 -0.000 0.000 3/12288 410.0 0.176 0.176 0.176 -0.000 -0.000 0.000 3/12288 420.0 0.171 0.171 0.171 -0.000 -0.000 0.000 3/12288 430.0 0.167 0.167 0.167 -0.000 -0.000 0.000 3/12288 440.0 0.164 0.164 0.164 -0.000 -0.000 0.000 3/12288 450.0 0.160 0.160 0.160 -0.000 -0.000 0.000 3/12288 460.0 0.156 0.156 0.156 -0.000 -0.000 0.000 3/12288 470.0 0.153 0.153 0.153 -0.000 -0.000 0.000 3/12288 480.0 0.150 0.150 0.150 -0.000 -0.000 0.000 3/12288 490.0 0.147 0.147 0.147 -0.000 -0.000 0.000 3/12288 500.0 0.144 0.144 0.144 -0.000 -0.000 0.000 3/12288 510.0 0.141 0.141 0.141 -0.000 -0.000 0.000 3/12288 520.0 0.138 0.138 0.138 -0.000 -0.000 0.000 3/12288 530.0 0.136 0.136 0.136 -0.000 -0.000 0.000 3/12288 540.0 0.133 0.133 0.133 -0.000 -0.000 0.000 3/12288 550.0 0.131 0.131 0.131 -0.000 -0.000 0.000 3/12288 560.0 0.128 0.128 0.128 -0.000 -0.000 0.000 3/12288 570.0 0.126 0.126 0.126 -0.000 -0.000 0.000 3/12288 580.0 0.124 0.124 0.124 -0.000 -0.000 0.000 3/12288 590.0 0.122 0.122 0.122 -0.000 -0.000 0.000 3/12288 600.0 0.120 0.120 0.120 -0.000 -0.000 0.000 3/12288 610.0 0.118 0.118 0.118 -0.000 -0.000 0.000 3/12288 620.0 0.116 0.116 0.116 -0.000 -0.000 0.000 3/12288 630.0 0.114 0.114 0.114 -0.000 -0.000 0.000 3/12288 640.0 0.112 0.112 0.112 -0.000 -0.000 0.000 3/12288 650.0 0.111 0.111 0.111 -0.000 -0.000 0.000 3/12288 660.0 0.109 0.109 0.109 -0.000 -0.000 0.000 3/12288 670.0 0.107 0.107 0.107 -0.000 -0.000 0.000 3/12288 680.0 0.106 0.106 0.106 -0.000 -0.000 0.000 3/12288 690.0 0.104 0.104 0.104 -0.000 -0.000 0.000 3/12288 700.0 0.103 0.103 0.103 -0.000 -0.000 0.000 3/12288 710.0 0.101 0.101 0.101 -0.000 -0.000 0.000 3/12288 720.0 0.100 0.100 0.100 -0.000 -0.000 0.000 3/12288 730.0 0.099 0.099 0.099 -0.000 -0.000 0.000 3/12288 740.0 0.097 0.097 0.097 -0.000 -0.000 0.000 3/12288 750.0 0.096 0.096 0.096 -0.000 -0.000 0.000 3/12288 760.0 0.095 0.095 0.095 -0.000 -0.000 0.000 3/12288 770.0 0.093 0.093 0.093 -0.000 -0.000 0.000 3/12288 780.0 0.092 0.092 0.092 -0.000 -0.000 0.000 3/12288 790.0 0.091 0.091 0.091 -0.000 -0.000 0.000 3/12288 800.0 0.090 0.090 0.090 -0.000 -0.000 0.000 3/12288 810.0 0.089 0.089 0.089 -0.000 -0.000 0.000 3/12288 820.0 0.088 0.088 0.088 -0.000 -0.000 0.000 3/12288 830.0 0.087 0.087 0.087 -0.000 -0.000 0.000 3/12288 840.0 0.086 0.086 0.086 -0.000 -0.000 0.000 3/12288 850.0 0.085 0.085 0.085 -0.000 -0.000 0.000 3/12288 860.0 0.084 0.084 0.084 -0.000 -0.000 0.000 3/12288 870.0 0.083 0.083 0.083 -0.000 -0.000 0.000 3/12288 880.0 0.082 0.082 0.082 -0.000 -0.000 0.000 3/12288 890.0 0.081 0.081 0.081 -0.000 -0.000 0.000 3/12288 900.0 0.080 0.080 0.080 -0.000 -0.000 0.000 3/12288 910.0 0.079 0.079 0.079 -0.000 -0.000 0.000 3/12288 920.0 0.078 0.078 0.078 -0.000 -0.000 0.000 3/12288 930.0 0.077 0.077 0.077 -0.000 -0.000 0.000 3/12288 940.0 0.076 0.076 0.076 -0.000 -0.000 0.000 3/12288 950.0 0.076 0.076 0.076 -0.000 -0.000 0.000 3/12288 960.0 0.075 0.075 0.075 -0.000 -0.000 0.000 3/12288 970.0 0.074 0.074 0.074 -0.000 -0.000 0.000 3/12288 980.0 0.073 0.073 0.073 -0.000 -0.000 0.000 3/12288 990.0 0.073 0.073 0.073 -0.000 -0.000 0.000 3/12288 1000.0 0.072 0.072 0.072 -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 18:45:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|