----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:33:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.858442660000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.357418239999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.129885639999999 Atomic positions (fractional): *1 K 0.51477080126254 0.52678413035702 0.77064624789084 39.098 2 K 0.01477080126254 0.97321586964298 0.72935375210916 39.098 3 K 0.48522919873746 0.02678413035702 0.22935375210916 39.098 4 K 0.98522919873746 0.47321586964298 0.27064624789084 39.098 5 K 0.98522919873746 0.02678413035702 0.27064624789084 39.098 6 K 0.51477080126254 0.97321586964298 0.77064624789084 39.098 7 K 0.01477080126254 0.52678413035702 0.72935375210916 39.098 8 K 0.48522919873746 0.47321586964298 0.22935375210916 39.098 *9 K 0.73622540368773 0.02930627637028 0.40978656855352 39.098 10 K 0.76377459631227 0.97069372362972 0.90978656855352 39.098 11 K 0.26377459631227 0.52930627637028 0.59021343144648 39.098 12 K 0.76377459631227 0.52930627637028 0.90978656855352 39.098 13 K 0.26377459631227 0.97069372362972 0.59021343144648 39.098 14 K 0.23622540368773 0.02930627637028 0.09021343144648 39.098 15 K 0.73622540368773 0.47069372362972 0.40978656855352 39.098 16 K 0.23622540368773 0.47069372362972 0.09021343144648 39.098 *17 Ga 0.40482956833062 0.25000000000000 0.58411531025397 69.723 *18 Ga 0.32076374218098 0.75000000000000 0.28366677539768 69.723 19 Ga 0.82076374218098 0.75000000000000 0.21633322460232 69.723 20 Ga 0.67923625781902 0.25000000000000 0.71633322460232 69.723 21 Ga 0.09517043166938 0.75000000000000 0.08411531025397 69.723 22 Ga 0.90482956833062 0.25000000000000 0.91588468974603 69.723 23 Ga 0.59517043166938 0.75000000000000 0.41588468974603 69.723 24 Ga 0.17923625781902 0.25000000000000 0.78366677539768 69.723 *25 Sb 0.35289884188994 0.25000000000000 0.85331916615513 121.760 *26 Sb 0.93087893791226 0.75000000000000 0.99443451530696 121.760 27 Sb 0.43087893791227 0.75000000000000 0.50556548469304 121.760 28 Sb 0.06912106208773 0.25000000000000 0.00556548469304 121.760 29 Sb 0.56912106208774 0.25000000000000 0.49443451530696 121.760 30 Sb 0.14710115811006 0.75000000000000 0.35331916615513 121.760 31 Sb 0.64710115811006 0.75000000000000 0.14668083384487 121.760 32 Sb 0.85289884188994 0.25000000000000 0.64668083384487 121.760 *33 Sb 0.12227600009850 0.25000000000000 0.51487091190758 121.760 34 Sb 0.37772399990150 0.75000000000000 0.01487091190758 121.760 35 Sb 0.87772399990150 0.75000000000000 0.48512908809242 121.760 36 Sb 0.62227600009850 0.25000000000000 0.98512908809242 121.760 *37 Sb 0.29228278378692 0.25000000000000 0.36941777903902 121.760 38 Sb 0.20771721621309 0.75000000000000 0.86941777903902 121.760 39 Sb 0.70771721621309 0.75000000000000 0.63058222096098 121.760 40 Sb 0.79228278378691 0.25000000000000 0.13058222096098 121.760 -------------------------------- unit cell --------------------------------- Lattice vectors: a 14.858442660000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.357418239999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.129885639999999 Atomic positions (fractional): *1 K 0.51477080126254 0.52678413035702 0.77064624789084 39.098 > 1 2 K 0.01477080126254 0.97321586964298 0.72935375210916 39.098 > 2 3 K 0.48522919873746 0.02678413035702 0.22935375210916 39.098 > 3 4 K 0.98522919873746 0.47321586964298 0.27064624789084 39.098 > 4 5 K 0.98522919873746 0.02678413035702 0.27064624789084 39.098 > 5 6 K 0.51477080126254 0.97321586964298 0.77064624789084 39.098 > 6 7 K 0.01477080126254 0.52678413035702 0.72935375210916 39.098 > 7 8 K 0.48522919873746 0.47321586964298 0.22935375210916 39.098 > 8 *9 K 0.73622540368773 0.02930627637028 0.40978656855352 39.098 > 9 10 K 0.76377459631227 0.97069372362972 0.90978656855352 39.098 > 10 11 K 0.26377459631227 0.52930627637028 0.59021343144648 39.098 > 11 12 K 0.76377459631227 0.52930627637028 0.90978656855352 39.098 > 12 13 K 0.26377459631227 0.97069372362972 0.59021343144648 39.098 > 13 14 K 0.23622540368773 0.02930627637028 0.09021343144648 39.098 > 14 15 K 0.73622540368773 0.47069372362972 0.40978656855352 39.098 > 15 16 K 0.23622540368773 0.47069372362972 0.09021343144648 39.098 > 16 *17 Ga 0.40482956833062 0.25000000000000 0.58411531025397 69.723 > 17 *18 Ga 0.32076374218098 0.75000000000000 0.28366677539768 69.723 > 18 19 Ga 0.82076374218098 0.75000000000000 0.21633322460232 69.723 > 19 20 Ga 0.67923625781902 0.25000000000000 0.71633322460232 69.723 > 20 21 Ga 0.09517043166938 0.75000000000000 0.08411531025397 69.723 > 21 22 Ga 0.90482956833062 0.25000000000000 0.91588468974603 69.723 > 22 23 Ga 0.59517043166938 0.75000000000000 0.41588468974603 69.723 > 23 24 Ga 0.17923625781902 0.25000000000000 0.78366677539768 69.723 > 24 *25 Sb 0.35289884188994 0.25000000000000 0.85331916615513 121.760 > 25 *26 Sb 0.93087893791226 0.75000000000000 0.99443451530696 121.760 > 26 27 Sb 0.43087893791227 0.75000000000000 0.50556548469304 121.760 > 27 28 Sb 0.06912106208773 0.25000000000000 0.00556548469304 121.760 > 28 29 Sb 0.56912106208774 0.25000000000000 0.49443451530696 121.760 > 29 30 Sb 0.14710115811006 0.75000000000000 0.35331916615513 121.760 > 30 31 Sb 0.64710115811006 0.75000000000000 0.14668083384487 121.760 > 31 32 Sb 0.85289884188994 0.25000000000000 0.64668083384487 121.760 > 32 *33 Sb 0.12227600009850 0.25000000000000 0.51487091190758 121.760 > 33 34 Sb 0.37772399990150 0.75000000000000 0.01487091190758 121.760 > 34 35 Sb 0.87772399990150 0.75000000000000 0.48512908809242 121.760 > 35 36 Sb 0.62227600009850 0.25000000000000 0.98512908809242 121.760 > 36 *37 Sb 0.29228278378692 0.25000000000000 0.36941777903902 121.760 > 37 38 Sb 0.20771721621309 0.75000000000000 0.86941777903902 121.760 > 38 39 Sb 0.70771721621309 0.75000000000000 0.63058222096098 121.760 > 39 40 Sb 0.79228278378691 0.25000000000000 0.13058222096098 121.760 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.858442660000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.357418239999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.259771279999999 Atomic positions (fractional): *1 K 0.51477080126254 0.52678413035702 0.38532312394542 39.098 > 1 2 K 0.51477080126254 0.52678413035702 0.88532312394542 39.098 > 1 3 K 0.01477080126254 0.97321586964298 0.36467687605458 39.098 > 2 4 K 0.01477080126254 0.97321586964298 0.86467687605458 39.098 > 2 5 K 0.48522919873746 0.02678413035702 0.11467687605458 39.098 > 3 6 K 0.48522919873746 0.02678413035702 0.61467687605458 39.098 > 3 7 K 0.98522919873746 0.47321586964298 0.13532312394542 39.098 > 4 8 K 0.98522919873746 0.47321586964298 0.63532312394542 39.098 > 4 9 K 0.98522919873746 0.02678413035702 0.13532312394542 39.098 > 5 10 K 0.98522919873746 0.02678413035702 0.63532312394542 39.098 > 5 11 K 0.51477080126254 0.97321586964298 0.38532312394542 39.098 > 6 12 K 0.51477080126254 0.97321586964298 0.88532312394542 39.098 > 6 13 K 0.01477080126254 0.52678413035702 0.36467687605458 39.098 > 7 14 K 0.01477080126254 0.52678413035702 0.86467687605458 39.098 > 7 15 K 0.48522919873746 0.47321586964298 0.11467687605458 39.098 > 8 16 K 0.48522919873746 0.47321586964298 0.61467687605458 39.098 > 8 *17 K 0.73622540368773 0.02930627637028 0.20489328427676 39.098 > 9 18 K 0.73622540368773 0.02930627637028 0.70489328427676 39.098 > 9 19 K 0.76377459631227 0.97069372362972 0.45489328427676 39.098 > 10 20 K 0.76377459631227 0.97069372362972 0.95489328427676 39.098 > 10 21 K 0.26377459631227 0.52930627637028 0.29510671572324 39.098 > 11 22 K 0.26377459631227 0.52930627637028 0.79510671572324 39.098 > 11 23 K 0.76377459631227 0.52930627637028 0.45489328427676 39.098 > 12 24 K 0.76377459631227 0.52930627637028 0.95489328427676 39.098 > 12 25 K 0.26377459631227 0.97069372362972 0.29510671572324 39.098 > 13 26 K 0.26377459631227 0.97069372362972 0.79510671572324 39.098 > 13 27 K 0.23622540368773 0.02930627637028 0.04510671572324 39.098 > 14 28 K 0.23622540368773 0.02930627637028 0.54510671572324 39.098 > 14 29 K 0.73622540368773 0.47069372362972 0.20489328427676 39.098 > 15 30 K 0.73622540368773 0.47069372362972 0.70489328427676 39.098 > 15 31 K 0.23622540368773 0.47069372362972 0.04510671572324 39.098 > 16 32 K 0.23622540368773 0.47069372362972 0.54510671572324 39.098 > 16 *33 Ga 0.40482956833062 0.25000000000000 0.29205765512698 69.723 > 17 34 Ga 0.40482956833062 0.25000000000000 0.79205765512698 69.723 > 17 *35 Ga 0.32076374218098 0.75000000000000 0.14183338769884 69.723 > 18 36 Ga 0.32076374218098 0.75000000000000 0.64183338769884 69.723 > 18 37 Ga 0.82076374218098 0.75000000000000 0.10816661230116 69.723 > 19 38 Ga 0.82076374218098 0.75000000000000 0.60816661230116 69.723 > 19 39 Ga 0.67923625781902 0.25000000000000 0.35816661230116 69.723 > 20 40 Ga 0.67923625781902 0.25000000000000 0.85816661230116 69.723 > 20 41 Ga 0.09517043166938 0.75000000000000 0.04205765512698 69.723 > 21 42 Ga 0.09517043166938 0.75000000000000 0.54205765512698 69.723 > 21 43 Ga 0.90482956833062 0.25000000000000 0.45794234487302 69.723 > 22 44 Ga 0.90482956833062 0.25000000000000 0.95794234487302 69.723 > 22 45 Ga 0.59517043166938 0.75000000000000 0.20794234487302 69.723 > 23 46 Ga 0.59517043166938 0.75000000000000 0.70794234487302 69.723 > 23 47 Ga 0.17923625781902 0.25000000000000 0.39183338769884 69.723 > 24 48 Ga 0.17923625781902 0.25000000000000 0.89183338769884 69.723 > 24 *49 Sb 0.35289884188994 0.25000000000000 0.42665958307756 121.760 > 25 50 Sb 0.35289884188994 0.25000000000000 0.92665958307756 121.760 > 25 *51 Sb 0.93087893791226 0.75000000000000 0.49721725765348 121.760 > 26 52 Sb 0.93087893791226 0.75000000000000 0.99721725765348 121.760 > 26 53 Sb 0.43087893791227 0.75000000000000 0.25278274234652 121.760 > 27 54 Sb 0.43087893791227 0.75000000000000 0.75278274234652 121.760 > 27 55 Sb 0.06912106208773 0.25000000000000 0.00278274234652 121.760 > 28 56 Sb 0.06912106208773 0.25000000000000 0.50278274234652 121.760 > 28 57 Sb 0.56912106208774 0.25000000000000 0.24721725765348 121.760 > 29 58 Sb 0.56912106208774 0.25000000000000 0.74721725765348 121.760 > 29 59 Sb 0.14710115811006 0.75000000000000 0.17665958307756 121.760 > 30 60 Sb 0.14710115811006 0.75000000000000 0.67665958307756 121.760 > 30 61 Sb 0.64710115811006 0.75000000000000 0.07334041692244 121.760 > 31 62 Sb 0.64710115811006 0.75000000000000 0.57334041692244 121.760 > 31 63 Sb 0.85289884188994 0.25000000000000 0.32334041692244 121.760 > 32 64 Sb 0.85289884188994 0.25000000000000 0.82334041692244 121.760 > 32 *65 Sb 0.12227600009850 0.25000000000000 0.25743545595379 121.760 > 33 66 Sb 0.12227600009850 0.25000000000000 0.75743545595379 121.760 > 33 67 Sb 0.37772399990150 0.75000000000000 0.00743545595379 121.760 > 34 68 Sb 0.37772399990150 0.75000000000000 0.50743545595379 121.760 > 34 69 Sb 0.87772399990150 0.75000000000000 0.24256454404621 121.760 > 35 70 Sb 0.87772399990150 0.75000000000000 0.74256454404621 121.760 > 35 71 Sb 0.62227600009850 0.25000000000000 0.49256454404621 121.760 > 36 72 Sb 0.62227600009850 0.25000000000000 0.99256454404621 121.760 > 36 *73 Sb 0.29228278378692 0.25000000000000 0.18470888951951 121.760 > 37 74 Sb 0.29228278378692 0.25000000000000 0.68470888951951 121.760 > 37 75 Sb 0.20771721621309 0.75000000000000 0.43470888951951 121.760 > 38 76 Sb 0.20771721621309 0.75000000000000 0.93470888951951 121.760 > 38 77 Sb 0.70771721621309 0.75000000000000 0.31529111048049 121.760 > 39 78 Sb 0.70771721621309 0.75000000000000 0.81529111048049 121.760 > 39 79 Sb 0.79228278378691 0.25000000000000 0.06529111048049 121.760 > 40 80 Sb 0.79228278378691 0.25000000000000 0.56529111048049 121.760 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.2038157 0.0000000 0.0000000 0.0000000 5.4773630 0.0000000 0.0000000 0.0000000 8.6897246 -------------------------- Born effective charges -------------------------- 1 K 1.0045708 -0.0097991 -0.0186790 -0.0003682 1.3455427 0.0219605 -0.2008905 -0.0660835 1.2245143 2 K 1.0045708 0.0097991 0.0186790 0.0003682 1.3455427 0.0219605 0.2008905 -0.0660835 1.2245143 3 K 1.0045708 0.0097991 -0.0186790 0.0003682 1.3455427 -0.0219605 -0.2008905 0.0660835 1.2245143 4 K 1.0045708 -0.0097991 0.0186790 -0.0003682 1.3455427 -0.0219605 0.2008905 0.0660835 1.2245143 5 K 1.0045708 0.0097991 0.0186790 0.0003682 1.3455427 0.0219605 0.2008905 -0.0660835 1.2245143 6 K 1.0045708 0.0097991 -0.0186790 0.0003682 1.3455427 -0.0219605 -0.2008905 0.0660835 1.2245143 7 K 1.0045708 -0.0097991 0.0186790 -0.0003682 1.3455427 -0.0219605 0.2008905 0.0660835 1.2245143 8 K 1.0045708 -0.0097991 -0.0186790 -0.0003682 1.3455427 0.0219605 -0.2008905 -0.0660835 1.2245143 9 K 0.4971975 -0.0455204 -0.1692314 -0.0136436 1.2887121 0.0725910 -0.1039923 0.2897262 1.0937128 10 K 0.4971975 -0.0455204 0.1692314 -0.0136436 1.2887121 -0.0725910 0.1039923 -0.2897262 1.0937128 11 K 0.4971975 0.0455204 -0.1692314 0.0136436 1.2887121 -0.0725910 -0.1039923 -0.2897262 1.0937128 12 K 0.4971975 0.0455204 0.1692314 0.0136436 1.2887121 0.0725910 0.1039923 0.2897262 1.0937128 13 K 0.4971975 -0.0455204 -0.1692314 -0.0136436 1.2887121 0.0725910 -0.1039923 0.2897262 1.0937128 14 K 0.4971975 -0.0455204 0.1692314 -0.0136436 1.2887121 -0.0725910 0.1039923 -0.2897262 1.0937128 15 K 0.4971975 0.0455204 -0.1692314 0.0136436 1.2887121 -0.0725910 -0.1039923 -0.2897262 1.0937128 16 K 0.4971975 0.0455204 0.1692314 0.0136436 1.2887121 0.0725910 0.1039923 0.2897262 1.0937128 17 Ga 2.9105269 0.0000000 -0.7215535 0.0000000 -0.3890530 0.0000000 0.0401680 0.0000000 1.1675955 18 Ga 2.3396907 0.0000000 1.5120533 0.0000000 -0.3026151 0.0000000 0.3735613 0.0000000 1.7941960 19 Ga 2.3396907 0.0000000 -1.5120533 0.0000000 -0.3026151 0.0000000 -0.3735613 0.0000000 1.7941960 20 Ga 2.3396907 0.0000000 1.5120533 0.0000000 -0.3026151 0.0000000 0.3735613 0.0000000 1.7941960 21 Ga 2.9105269 0.0000000 0.7215535 0.0000000 -0.3890530 0.0000000 -0.0401680 0.0000000 1.1675955 22 Ga 2.9105269 0.0000000 0.7215535 0.0000000 -0.3890530 0.0000000 -0.0401680 0.0000000 1.1675955 23 Ga 2.9105269 0.0000000 -0.7215535 0.0000000 -0.3890530 0.0000000 0.0401680 0.0000000 1.1675955 24 Ga 2.3396907 0.0000000 -1.5120533 0.0000000 -0.3026151 0.0000000 -0.3735613 0.0000000 1.7941960 25 Sb -2.0062164 0.0000000 0.7115516 0.0000000 -1.0344167 0.0000000 0.4169354 0.0000000 -2.0880774 26 Sb -3.5808891 0.0000000 0.4593348 0.0000000 -1.2277814 0.0000000 0.3142498 0.0000000 -1.9437064 27 Sb -3.5808891 0.0000000 -0.4593348 0.0000000 -1.2277814 0.0000000 -0.3142498 0.0000000 -1.9437064 28 Sb -3.5808891 0.0000000 0.4593348 0.0000000 -1.2277814 0.0000000 0.3142498 0.0000000 -1.9437064 29 Sb -3.5808891 0.0000000 -0.4593348 0.0000000 -1.2277814 0.0000000 -0.3142498 0.0000000 -1.9437064 30 Sb -2.0062164 0.0000000 -0.7115516 0.0000000 -1.0344167 0.0000000 -0.4169354 0.0000000 -2.0880774 31 Sb -2.0062164 0.0000000 0.7115516 0.0000000 -1.0344167 0.0000000 0.4169354 0.0000000 -2.0880774 32 Sb -2.0062164 0.0000000 -0.7115516 0.0000000 -1.0344167 0.0000000 -0.4169354 0.0000000 -2.0880774 33 Sb -0.7912981 0.0000000 -0.3726499 0.0000000 -1.1358940 0.0000000 -1.0106317 0.0000000 -1.6366501 34 Sb -0.7912981 0.0000000 0.3726499 0.0000000 -1.1358940 0.0000000 1.0106317 0.0000000 -1.6366501 35 Sb -0.7912981 0.0000000 -0.3726499 0.0000000 -1.1358940 0.0000000 -1.0106317 0.0000000 -1.6366501 36 Sb -0.7912981 0.0000000 0.3726499 0.0000000 -1.1358940 0.0000000 1.0106317 0.0000000 -1.6366501 37 Sb -1.8753505 0.0000000 -0.2488997 0.0000000 -1.1787491 0.0000000 0.0509363 0.0000000 -1.9298120 38 Sb -1.8753505 0.0000000 0.2488997 0.0000000 -1.1787491 0.0000000 -0.0509363 0.0000000 -1.9298120 39 Sb -1.8753505 0.0000000 -0.2488997 0.0000000 -1.1787491 0.0000000 0.0509363 0.0000000 -1.9298120 40 Sb -1.8753505 0.0000000 0.2488997 0.0000000 -1.1787491 0.0000000 -0.0509363 0.0000000 -1.9298120 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 14520/14520 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1962 Number of blocks in projector: 1962 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 234 eigenvectors found. (2) Block: 544 / 544 (2) 279 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 528 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 302 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 302 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 302 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 256 Use standard eigh solver. Tree of FC basis block matrices: - (1962, 1914), data: False |-- (256, 252), data: True |-- (256, 252), data: True |-- (302, 294), data: True |-- (302, 294), data: True |-- (302, 294), data: True |-- (544, 528), data: False |-- (544, 528), data: False |-- (544, 15), data: (544, 31) @ (31, 15) |-- (294, 279), data: True |-- (250, 234), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.006 Solver_block: 100 / 640 - Time: 2.478 Solver_block: 200 / 640 - Time: 2.446 Solver_block: 300 / 640 - Time: 2.427 Solver_block: 400 / 640 - Time: 2.456 Solver_block: 500 / 640 - Time: 2.472 Solver_block: 600 / 640 - Time: 2.503 Solver_block: 640 / 640 - Time: 1.125 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 16.117 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 240/240 Permutation basis: 14520/14520 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1962 Number of blocks in projector: 1962 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 544 Use submatrix version of eigh solver. (1) Block: 544 / 544 (2) Block: 250 / 544 (2) 234 eigenvectors found. (2) Block: 544 / 544 (2) 279 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 528 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 302 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 302 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 302 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 256 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 256 Use standard eigh solver. Tree of FC basis block matrices: - (1962, 1914), data: False |-- (256, 252), data: True |-- (256, 252), data: True |-- (302, 294), data: True |-- (302, 294), data: True |-- (302, 294), data: True |-- (544, 528), data: False |-- (544, 528), data: False |-- (544, 15), data: (544, 31) @ (31, 15) |-- (294, 279), 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 2026-01-08 08:34:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:34:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.858442660000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.357418239999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.129885639999999 Atomic positions (fractional): 1 K 0.51477080126254 0.52678413035702 0.77064624789084 39.098 2 K 0.01477080126254 0.97321586964298 0.72935375210916 39.098 3 K 0.48522919873746 0.02678413035702 0.22935375210916 39.098 4 K 0.98522919873746 0.47321586964298 0.27064624789084 39.098 5 K 0.98522919873746 0.02678413035702 0.27064624789084 39.098 6 K 0.51477080126254 0.97321586964298 0.77064624789084 39.098 7 K 0.01477080126254 0.52678413035702 0.72935375210916 39.098 8 K 0.48522919873746 0.47321586964298 0.22935375210916 39.098 9 K 0.73622540368773 0.02930627637028 0.40978656855352 39.098 10 K 0.76377459631227 0.97069372362972 0.90978656855352 39.098 11 K 0.26377459631227 0.52930627637028 0.59021343144648 39.098 12 K 0.76377459631227 0.52930627637028 0.90978656855352 39.098 13 K 0.26377459631227 0.97069372362972 0.59021343144648 39.098 14 K 0.23622540368773 0.02930627637028 0.09021343144648 39.098 15 K 0.73622540368773 0.47069372362972 0.40978656855352 39.098 16 K 0.23622540368773 0.47069372362972 0.09021343144648 39.098 17 Ga 0.40482956833062 0.25000000000000 0.58411531025397 69.723 18 Ga 0.32076374218098 0.75000000000000 0.28366677539768 69.723 19 Ga 0.82076374218098 0.75000000000000 0.21633322460232 69.723 20 Ga 0.67923625781902 0.25000000000000 0.71633322460232 69.723 21 Ga 0.09517043166938 0.75000000000000 0.08411531025397 69.723 22 Ga 0.90482956833062 0.25000000000000 0.91588468974603 69.723 23 Ga 0.59517043166938 0.75000000000000 0.41588468974603 69.723 24 Ga 0.17923625781902 0.25000000000000 0.78366677539768 69.723 25 Sb 0.35289884188994 0.25000000000000 0.85331916615513 121.760 26 Sb 0.93087893791226 0.75000000000000 0.99443451530696 121.760 27 Sb 0.43087893791227 0.75000000000000 0.50556548469304 121.760 28 Sb 0.06912106208773 0.25000000000000 0.00556548469304 121.760 29 Sb 0.56912106208774 0.25000000000000 0.49443451530696 121.760 30 Sb 0.14710115811006 0.75000000000000 0.35331916615513 121.760 31 Sb 0.64710115811006 0.75000000000000 0.14668083384487 121.760 32 Sb 0.85289884188994 0.25000000000000 0.64668083384487 121.760 33 Sb 0.12227600009850 0.25000000000000 0.51487091190758 121.760 34 Sb 0.37772399990150 0.75000000000000 0.01487091190758 121.760 35 Sb 0.87772399990150 0.75000000000000 0.48512908809242 121.760 36 Sb 0.62227600009850 0.25000000000000 0.98512908809242 121.760 37 Sb 0.29228278378692 0.25000000000000 0.36941777903902 121.760 38 Sb 0.20771721621309 0.75000000000000 0.86941777903902 121.760 39 Sb 0.70771721621309 0.75000000000000 0.63058222096098 121.760 40 Sb 0.79228278378691 0.25000000000000 0.13058222096098 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.858442660000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.357418239999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.259771279999999 Atomic positions (fractional): 1 K 0.51477080126254 0.52678413035702 0.38532312394542 39.098 > 1 2 K 0.51477080126254 0.52678413035702 0.88532312394542 39.098 > 1 3 K 0.01477080126254 0.97321586964298 0.36467687605458 39.098 > 3 4 K 0.01477080126254 0.97321586964298 0.86467687605458 39.098 > 3 5 K 0.48522919873746 0.02678413035702 0.11467687605458 39.098 > 5 6 K 0.48522919873746 0.02678413035702 0.61467687605458 39.098 > 5 7 K 0.98522919873746 0.47321586964298 0.13532312394542 39.098 > 7 8 K 0.98522919873746 0.47321586964298 0.63532312394542 39.098 > 7 9 K 0.98522919873746 0.02678413035702 0.13532312394542 39.098 > 9 10 K 0.98522919873746 0.02678413035702 0.63532312394542 39.098 > 9 11 K 0.51477080126254 0.97321586964298 0.38532312394542 39.098 > 11 12 K 0.51477080126254 0.97321586964298 0.88532312394542 39.098 > 11 13 K 0.01477080126254 0.52678413035702 0.36467687605458 39.098 > 13 14 K 0.01477080126254 0.52678413035702 0.86467687605458 39.098 > 13 15 K 0.48522919873746 0.47321586964298 0.11467687605458 39.098 > 15 16 K 0.48522919873746 0.47321586964298 0.61467687605458 39.098 > 15 17 K 0.73622540368773 0.02930627637028 0.20489328427676 39.098 > 17 18 K 0.73622540368773 0.02930627637028 0.70489328427676 39.098 > 17 19 K 0.76377459631227 0.97069372362972 0.45489328427676 39.098 > 19 20 K 0.76377459631227 0.97069372362972 0.95489328427676 39.098 > 19 21 K 0.26377459631227 0.52930627637028 0.29510671572324 39.098 > 21 22 K 0.26377459631227 0.52930627637028 0.79510671572324 39.098 > 21 23 K 0.76377459631227 0.52930627637028 0.45489328427676 39.098 > 23 24 K 0.76377459631227 0.52930627637028 0.95489328427676 39.098 > 23 25 K 0.26377459631227 0.97069372362972 0.29510671572324 39.098 > 25 26 K 0.26377459631227 0.97069372362972 0.79510671572324 39.098 > 25 27 K 0.23622540368773 0.02930627637028 0.04510671572324 39.098 > 27 28 K 0.23622540368773 0.02930627637028 0.54510671572324 39.098 > 27 29 K 0.73622540368773 0.47069372362972 0.20489328427676 39.098 > 29 30 K 0.73622540368773 0.47069372362972 0.70489328427676 39.098 > 29 31 K 0.23622540368773 0.47069372362972 0.04510671572324 39.098 > 31 32 K 0.23622540368773 0.47069372362972 0.54510671572324 39.098 > 31 33 Ga 0.40482956833062 0.25000000000000 0.29205765512698 69.723 > 33 34 Ga 0.40482956833062 0.25000000000000 0.79205765512698 69.723 > 33 35 Ga 0.32076374218098 0.75000000000000 0.14183338769884 69.723 > 35 36 Ga 0.32076374218098 0.75000000000000 0.64183338769884 69.723 > 35 37 Ga 0.82076374218098 0.75000000000000 0.10816661230116 69.723 > 37 38 Ga 0.82076374218098 0.75000000000000 0.60816661230116 69.723 > 37 39 Ga 0.67923625781902 0.25000000000000 0.35816661230116 69.723 > 39 40 Ga 0.67923625781902 0.25000000000000 0.85816661230116 69.723 > 39 41 Ga 0.09517043166938 0.75000000000000 0.04205765512698 69.723 > 41 42 Ga 0.09517043166938 0.75000000000000 0.54205765512698 69.723 > 41 43 Ga 0.90482956833062 0.25000000000000 0.45794234487302 69.723 > 43 44 Ga 0.90482956833062 0.25000000000000 0.95794234487302 69.723 > 43 45 Ga 0.59517043166938 0.75000000000000 0.20794234487302 69.723 > 45 46 Ga 0.59517043166938 0.75000000000000 0.70794234487302 69.723 > 45 47 Ga 0.17923625781902 0.25000000000000 0.39183338769884 69.723 > 47 48 Ga 0.17923625781902 0.25000000000000 0.89183338769884 69.723 > 47 49 Sb 0.35289884188994 0.25000000000000 0.42665958307756 121.760 > 49 50 Sb 0.35289884188994 0.25000000000000 0.92665958307756 121.760 > 49 51 Sb 0.93087893791226 0.75000000000000 0.49721725765348 121.760 > 51 52 Sb 0.93087893791226 0.75000000000000 0.99721725765348 121.760 > 51 53 Sb 0.43087893791227 0.75000000000000 0.25278274234652 121.760 > 53 54 Sb 0.43087893791227 0.75000000000000 0.75278274234652 121.760 > 53 55 Sb 0.06912106208773 0.25000000000000 0.00278274234652 121.760 > 55 56 Sb 0.06912106208773 0.25000000000000 0.50278274234652 121.760 > 55 57 Sb 0.56912106208774 0.25000000000000 0.24721725765348 121.760 > 57 58 Sb 0.56912106208774 0.25000000000000 0.74721725765348 121.760 > 57 59 Sb 0.14710115811006 0.75000000000000 0.17665958307756 121.760 > 59 60 Sb 0.14710115811006 0.75000000000000 0.67665958307756 121.760 > 59 61 Sb 0.64710115811006 0.75000000000000 0.07334041692244 121.760 > 61 62 Sb 0.64710115811006 0.75000000000000 0.57334041692244 121.760 > 61 63 Sb 0.85289884188994 0.25000000000000 0.32334041692244 121.760 > 63 64 Sb 0.85289884188994 0.25000000000000 0.82334041692244 121.760 > 63 65 Sb 0.12227600009850 0.25000000000000 0.25743545595379 121.760 > 65 66 Sb 0.12227600009850 0.25000000000000 0.75743545595379 121.760 > 65 67 Sb 0.37772399990150 0.75000000000000 0.00743545595379 121.760 > 67 68 Sb 0.37772399990150 0.75000000000000 0.50743545595379 121.760 > 67 69 Sb 0.87772399990150 0.75000000000000 0.24256454404621 121.760 > 69 70 Sb 0.87772399990150 0.75000000000000 0.74256454404621 121.760 > 69 71 Sb 0.62227600009850 0.25000000000000 0.49256454404621 121.760 > 71 72 Sb 0.62227600009850 0.25000000000000 0.99256454404621 121.760 > 71 73 Sb 0.29228278378692 0.25000000000000 0.18470888951951 121.760 > 73 74 Sb 0.29228278378692 0.25000000000000 0.68470888951951 121.760 > 73 75 Sb 0.20771721621309 0.75000000000000 0.43470888951951 121.760 > 75 76 Sb 0.20771721621309 0.75000000000000 0.93470888951951 121.760 > 75 77 Sb 0.70771721621309 0.75000000000000 0.31529111048049 121.760 > 77 78 Sb 0.70771721621309 0.75000000000000 0.81529111048049 121.760 > 77 79 Sb 0.79228278378691 0.25000000000000 0.06529111048049 121.760 > 79 80 Sb 0.79228278378691 0.25000000000000 0.56529111048049 121.760 > 79 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.2038157 0.0000000 0.0000000 0.0000000 5.4773630 0.0000000 0.0000000 0.0000000 8.6897246 -------------------------- Born effective charges -------------------------- 1 K 1.0045708 -0.0097991 -0.0186790 -0.0003682 1.3455427 0.0219605 -0.2008905 -0.0660835 1.2245143 2 K 1.0045708 0.0097991 0.0186790 0.0003682 1.3455427 0.0219605 0.2008905 -0.0660835 1.2245143 3 K 1.0045708 0.0097991 -0.0186790 0.0003682 1.3455427 -0.0219605 -0.2008905 0.0660835 1.2245143 4 K 1.0045708 -0.0097991 0.0186790 -0.0003682 1.3455427 -0.0219605 0.2008905 0.0660835 1.2245143 5 K 1.0045708 0.0097991 0.0186790 0.0003682 1.3455427 0.0219605 0.2008905 -0.0660835 1.2245143 6 K 1.0045708 0.0097991 -0.0186790 0.0003682 1.3455427 -0.0219605 -0.2008905 0.0660835 1.2245143 7 K 1.0045708 -0.0097991 0.0186790 -0.0003682 1.3455427 -0.0219605 0.2008905 0.0660835 1.2245143 8 K 1.0045708 -0.0097991 -0.0186790 -0.0003682 1.3455427 0.0219605 -0.2008905 -0.0660835 1.2245143 9 K 0.4971975 -0.0455204 -0.1692314 -0.0136436 1.2887121 0.0725910 -0.1039923 0.2897262 1.0937128 10 K 0.4971975 -0.0455204 0.1692314 -0.0136436 1.2887121 -0.0725910 0.1039923 -0.2897262 1.0937128 11 K 0.4971975 0.0455204 -0.1692314 0.0136436 1.2887121 -0.0725910 -0.1039923 -0.2897262 1.0937128 12 K 0.4971975 0.0455204 0.1692314 0.0136436 1.2887121 0.0725910 0.1039923 0.2897262 1.0937128 13 K 0.4971975 -0.0455204 -0.1692314 -0.0136436 1.2887121 0.0725910 -0.1039923 0.2897262 1.0937128 14 K 0.4971975 -0.0455204 0.1692314 -0.0136436 1.2887121 -0.0725910 0.1039923 -0.2897262 1.0937128 15 K 0.4971975 0.0455204 -0.1692314 0.0136436 1.2887121 -0.0725910 -0.1039923 -0.2897262 1.0937128 16 K 0.4971975 0.0455204 0.1692314 0.0136436 1.2887121 0.0725910 0.1039923 0.2897262 1.0937128 17 Ga 2.9105269 0.0000000 -0.7215535 0.0000000 -0.3890530 0.0000000 0.0401680 0.0000000 1.1675955 18 Ga 2.3396907 0.0000000 1.5120533 0.0000000 -0.3026151 0.0000000 0.3735613 0.0000000 1.7941960 19 Ga 2.3396907 0.0000000 -1.5120533 0.0000000 -0.3026151 0.0000000 -0.3735613 0.0000000 1.7941960 20 Ga 2.3396907 0.0000000 1.5120533 0.0000000 -0.3026151 0.0000000 0.3735613 0.0000000 1.7941960 21 Ga 2.9105269 0.0000000 0.7215535 0.0000000 -0.3890530 0.0000000 -0.0401680 0.0000000 1.1675955 22 Ga 2.9105269 0.0000000 0.7215535 0.0000000 -0.3890530 0.0000000 -0.0401680 0.0000000 1.1675955 23 Ga 2.9105269 0.0000000 -0.7215535 0.0000000 -0.3890530 0.0000000 0.0401680 0.0000000 1.1675955 24 Ga 2.3396907 0.0000000 -1.5120533 0.0000000 -0.3026151 0.0000000 -0.3735613 0.0000000 1.7941960 25 Sb -2.0062164 0.0000000 0.7115516 0.0000000 -1.0344167 0.0000000 0.4169354 0.0000000 -2.0880774 26 Sb -3.5808891 0.0000000 0.4593348 0.0000000 -1.2277814 0.0000000 0.3142498 0.0000000 -1.9437064 27 Sb -3.5808891 0.0000000 -0.4593348 0.0000000 -1.2277814 0.0000000 -0.3142498 0.0000000 -1.9437064 28 Sb -3.5808891 0.0000000 0.4593348 0.0000000 -1.2277814 0.0000000 0.3142498 0.0000000 -1.9437064 29 Sb -3.5808891 0.0000000 -0.4593348 0.0000000 -1.2277814 0.0000000 -0.3142498 0.0000000 -1.9437064 30 Sb -2.0062164 0.0000000 -0.7115516 0.0000000 -1.0344167 0.0000000 -0.4169354 0.0000000 -2.0880774 31 Sb -2.0062164 0.0000000 0.7115516 0.0000000 -1.0344167 0.0000000 0.4169354 0.0000000 -2.0880774 32 Sb -2.0062164 0.0000000 -0.7115516 0.0000000 -1.0344167 0.0000000 -0.4169354 0.0000000 -2.0880774 33 Sb -0.7912981 0.0000000 -0.3726499 0.0000000 -1.1358940 0.0000000 -1.0106317 0.0000000 -1.6366501 34 Sb -0.7912981 0.0000000 0.3726499 0.0000000 -1.1358940 0.0000000 1.0106317 0.0000000 -1.6366501 35 Sb -0.7912981 0.0000000 -0.3726499 0.0000000 -1.1358940 0.0000000 -1.0106317 0.0000000 -1.6366501 36 Sb -0.7912981 0.0000000 0.3726499 0.0000000 -1.1358940 0.0000000 1.0106317 0.0000000 -1.6366501 37 Sb -1.8753505 0.0000000 -0.2488997 0.0000000 -1.1787491 0.0000000 0.0509363 0.0000000 -1.9298120 38 Sb -1.8753505 0.0000000 0.2488997 0.0000000 -1.1787491 0.0000000 -0.0509363 0.0000000 -1.9298120 39 Sb -1.8753505 0.0000000 -0.2488997 0.0000000 -1.1787491 0.0000000 0.0509363 0.0000000 -1.9298120 40 Sb -1.8753505 0.0000000 0.2488997 0.0000000 -1.1787491 0.0000000 -0.0509363 0.0000000 -1.9298120 ---------------------------------------------------------------------------- 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[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 35, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 51, 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[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:35:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:35:00]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 14.858442660000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.357418239999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.129885639999999 Atomic positions (fractional): 1 K 0.51477080126254 0.52678413035702 0.77064624789084 39.098 2 K 0.01477080126254 0.97321586964298 0.72935375210916 39.098 3 K 0.48522919873746 0.02678413035702 0.22935375210916 39.098 4 K 0.98522919873746 0.47321586964298 0.27064624789084 39.098 5 K 0.98522919873746 0.02678413035702 0.27064624789084 39.098 6 K 0.51477080126254 0.97321586964298 0.77064624789084 39.098 7 K 0.01477080126254 0.52678413035702 0.72935375210916 39.098 8 K 0.48522919873746 0.47321586964298 0.22935375210916 39.098 9 K 0.73622540368773 0.02930627637028 0.40978656855352 39.098 10 K 0.76377459631227 0.97069372362972 0.90978656855352 39.098 11 K 0.26377459631227 0.52930627637028 0.59021343144648 39.098 12 K 0.76377459631227 0.52930627637028 0.90978656855352 39.098 13 K 0.26377459631227 0.97069372362972 0.59021343144648 39.098 14 K 0.23622540368773 0.02930627637028 0.09021343144648 39.098 15 K 0.73622540368773 0.47069372362972 0.40978656855352 39.098 16 K 0.23622540368773 0.47069372362972 0.09021343144648 39.098 17 Ga 0.40482956833062 0.25000000000000 0.58411531025397 69.723 18 Ga 0.32076374218098 0.75000000000000 0.28366677539768 69.723 19 Ga 0.82076374218098 0.75000000000000 0.21633322460232 69.723 20 Ga 0.67923625781902 0.25000000000000 0.71633322460232 69.723 21 Ga 0.09517043166938 0.75000000000000 0.08411531025397 69.723 22 Ga 0.90482956833062 0.25000000000000 0.91588468974603 69.723 23 Ga 0.59517043166938 0.75000000000000 0.41588468974603 69.723 24 Ga 0.17923625781902 0.25000000000000 0.78366677539768 69.723 25 Sb 0.35289884188994 0.25000000000000 0.85331916615513 121.760 26 Sb 0.93087893791226 0.75000000000000 0.99443451530696 121.760 27 Sb 0.43087893791227 0.75000000000000 0.50556548469304 121.760 28 Sb 0.06912106208773 0.25000000000000 0.00556548469304 121.760 29 Sb 0.56912106208774 0.25000000000000 0.49443451530696 121.760 30 Sb 0.14710115811006 0.75000000000000 0.35331916615513 121.760 31 Sb 0.64710115811006 0.75000000000000 0.14668083384487 121.760 32 Sb 0.85289884188994 0.25000000000000 0.64668083384487 121.760 33 Sb 0.12227600009850 0.25000000000000 0.51487091190758 121.760 34 Sb 0.37772399990150 0.75000000000000 0.01487091190758 121.760 35 Sb 0.87772399990150 0.75000000000000 0.48512908809242 121.760 36 Sb 0.62227600009850 0.25000000000000 0.98512908809242 121.760 37 Sb 0.29228278378692 0.25000000000000 0.36941777903902 121.760 38 Sb 0.20771721621309 0.75000000000000 0.86941777903902 121.760 39 Sb 0.70771721621309 0.75000000000000 0.63058222096098 121.760 40 Sb 0.79228278378691 0.25000000000000 0.13058222096098 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.858442660000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.357418239999999 0.000000000000000 c 0.000000000000000 0.000000000000000 18.259771279999999 Atomic positions (fractional): 1 K 0.51477080126254 0.52678413035702 0.38532312394542 39.098 > 1 2 K 0.51477080126254 0.52678413035702 0.88532312394542 39.098 > 1 3 K 0.01477080126254 0.97321586964298 0.36467687605458 39.098 > 3 4 K 0.01477080126254 0.97321586964298 0.86467687605458 39.098 > 3 5 K 0.48522919873746 0.02678413035702 0.11467687605458 39.098 > 5 6 K 0.48522919873746 0.02678413035702 0.61467687605458 39.098 > 5 7 K 0.98522919873746 0.47321586964298 0.13532312394542 39.098 > 7 8 K 0.98522919873746 0.47321586964298 0.63532312394542 39.098 > 7 9 K 0.98522919873746 0.02678413035702 0.13532312394542 39.098 > 9 10 K 0.98522919873746 0.02678413035702 0.63532312394542 39.098 > 9 11 K 0.51477080126254 0.97321586964298 0.38532312394542 39.098 > 11 12 K 0.51477080126254 0.97321586964298 0.88532312394542 39.098 > 11 13 K 0.01477080126254 0.52678413035702 0.36467687605458 39.098 > 13 14 K 0.01477080126254 0.52678413035702 0.86467687605458 39.098 > 13 15 K 0.48522919873746 0.47321586964298 0.11467687605458 39.098 > 15 16 K 0.48522919873746 0.47321586964298 0.61467687605458 39.098 > 15 17 K 0.73622540368773 0.02930627637028 0.20489328427676 39.098 > 17 18 K 0.73622540368773 0.02930627637028 0.70489328427676 39.098 > 17 19 K 0.76377459631227 0.97069372362972 0.45489328427676 39.098 > 19 20 K 0.76377459631227 0.97069372362972 0.95489328427676 39.098 > 19 21 K 0.26377459631227 0.52930627637028 0.29510671572324 39.098 > 21 22 K 0.26377459631227 0.52930627637028 0.79510671572324 39.098 > 21 23 K 0.76377459631227 0.52930627637028 0.45489328427676 39.098 > 23 24 K 0.76377459631227 0.52930627637028 0.95489328427676 39.098 > 23 25 K 0.26377459631227 0.97069372362972 0.29510671572324 39.098 > 25 26 K 0.26377459631227 0.97069372362972 0.79510671572324 39.098 > 25 27 K 0.23622540368773 0.02930627637028 0.04510671572324 39.098 > 27 28 K 0.23622540368773 0.02930627637028 0.54510671572324 39.098 > 27 29 K 0.73622540368773 0.47069372362972 0.20489328427676 39.098 > 29 30 K 0.73622540368773 0.47069372362972 0.70489328427676 39.098 > 29 31 K 0.23622540368773 0.47069372362972 0.04510671572324 39.098 > 31 32 K 0.23622540368773 0.47069372362972 0.54510671572324 39.098 > 31 33 Ga 0.40482956833062 0.25000000000000 0.29205765512698 69.723 > 33 34 Ga 0.40482956833062 0.25000000000000 0.79205765512698 69.723 > 33 35 Ga 0.32076374218098 0.75000000000000 0.14183338769884 69.723 > 35 36 Ga 0.32076374218098 0.75000000000000 0.64183338769884 69.723 > 35 37 Ga 0.82076374218098 0.75000000000000 0.10816661230116 69.723 > 37 38 Ga 0.82076374218098 0.75000000000000 0.60816661230116 69.723 > 37 39 Ga 0.67923625781902 0.25000000000000 0.35816661230116 69.723 > 39 40 Ga 0.67923625781902 0.25000000000000 0.85816661230116 69.723 > 39 41 Ga 0.09517043166938 0.75000000000000 0.04205765512698 69.723 > 41 42 Ga 0.09517043166938 0.75000000000000 0.54205765512698 69.723 > 41 43 Ga 0.90482956833062 0.25000000000000 0.45794234487302 69.723 > 43 44 Ga 0.90482956833062 0.25000000000000 0.95794234487302 69.723 > 43 45 Ga 0.59517043166938 0.75000000000000 0.20794234487302 69.723 > 45 46 Ga 0.59517043166938 0.75000000000000 0.70794234487302 69.723 > 45 47 Ga 0.17923625781902 0.25000000000000 0.39183338769884 69.723 > 47 48 Ga 0.17923625781902 0.25000000000000 0.89183338769884 69.723 > 47 49 Sb 0.35289884188994 0.25000000000000 0.42665958307756 121.760 > 49 50 Sb 0.35289884188994 0.25000000000000 0.92665958307756 121.760 > 49 51 Sb 0.93087893791226 0.75000000000000 0.49721725765348 121.760 > 51 52 Sb 0.93087893791226 0.75000000000000 0.99721725765348 121.760 > 51 53 Sb 0.43087893791227 0.75000000000000 0.25278274234652 121.760 > 53 54 Sb 0.43087893791227 0.75000000000000 0.75278274234652 121.760 > 53 55 Sb 0.06912106208773 0.25000000000000 0.00278274234652 121.760 > 55 56 Sb 0.06912106208773 0.25000000000000 0.50278274234652 121.760 > 55 57 Sb 0.56912106208774 0.25000000000000 0.24721725765348 121.760 > 57 58 Sb 0.56912106208774 0.25000000000000 0.74721725765348 121.760 > 57 59 Sb 0.14710115811006 0.75000000000000 0.17665958307756 121.760 > 59 60 Sb 0.14710115811006 0.75000000000000 0.67665958307756 121.760 > 59 61 Sb 0.64710115811006 0.75000000000000 0.07334041692244 121.760 > 61 62 Sb 0.64710115811006 0.75000000000000 0.57334041692244 121.760 > 61 63 Sb 0.85289884188994 0.25000000000000 0.32334041692244 121.760 > 63 64 Sb 0.85289884188994 0.25000000000000 0.82334041692244 121.760 > 63 65 Sb 0.12227600009850 0.25000000000000 0.25743545595379 121.760 > 65 66 Sb 0.12227600009850 0.25000000000000 0.75743545595379 121.760 > 65 67 Sb 0.37772399990150 0.75000000000000 0.00743545595379 121.760 > 67 68 Sb 0.37772399990150 0.75000000000000 0.50743545595379 121.760 > 67 69 Sb 0.87772399990150 0.75000000000000 0.24256454404621 121.760 > 69 70 Sb 0.87772399990150 0.75000000000000 0.74256454404621 121.760 > 69 71 Sb 0.62227600009850 0.25000000000000 0.49256454404621 121.760 > 71 72 Sb 0.62227600009850 0.25000000000000 0.99256454404621 121.760 > 71 73 Sb 0.29228278378692 0.25000000000000 0.18470888951951 121.760 > 73 74 Sb 0.29228278378692 0.25000000000000 0.68470888951951 121.760 > 73 75 Sb 0.20771721621309 0.75000000000000 0.43470888951951 121.760 > 75 76 Sb 0.20771721621309 0.75000000000000 0.93470888951951 121.760 > 75 77 Sb 0.70771721621309 0.75000000000000 0.31529111048049 121.760 > 77 78 Sb 0.70771721621309 0.75000000000000 0.81529111048049 121.760 > 77 79 Sb 0.79228278378691 0.25000000000000 0.06529111048049 121.760 > 79 80 Sb 0.79228278378691 0.25000000000000 0.56529111048049 121.760 > 79 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.2038157 0.0000000 0.0000000 0.0000000 5.4773630 0.0000000 0.0000000 0.0000000 8.6897246 -------------------------- Born effective charges -------------------------- 1 K 1.0045708 -0.0097991 -0.0186790 -0.0003682 1.3455427 0.0219605 -0.2008905 -0.0660835 1.2245143 2 K 1.0045708 0.0097991 0.0186790 0.0003682 1.3455427 0.0219605 0.2008905 -0.0660835 1.2245143 3 K 1.0045708 0.0097991 -0.0186790 0.0003682 1.3455427 -0.0219605 -0.2008905 0.0660835 1.2245143 4 K 1.0045708 -0.0097991 0.0186790 -0.0003682 1.3455427 -0.0219605 0.2008905 0.0660835 1.2245143 5 K 1.0045708 0.0097991 0.0186790 0.0003682 1.3455427 0.0219605 0.2008905 -0.0660835 1.2245143 6 K 1.0045708 0.0097991 -0.0186790 0.0003682 1.3455427 -0.0219605 -0.2008905 0.0660835 1.2245143 7 K 1.0045708 -0.0097991 0.0186790 -0.0003682 1.3455427 -0.0219605 0.2008905 0.0660835 1.2245143 8 K 1.0045708 -0.0097991 -0.0186790 -0.0003682 1.3455427 0.0219605 -0.2008905 -0.0660835 1.2245143 9 K 0.4971975 -0.0455204 -0.1692314 -0.0136436 1.2887121 0.0725910 -0.1039923 0.2897262 1.0937128 10 K 0.4971975 -0.0455204 0.1692314 -0.0136436 1.2887121 -0.0725910 0.1039923 -0.2897262 1.0937128 11 K 0.4971975 0.0455204 -0.1692314 0.0136436 1.2887121 -0.0725910 -0.1039923 -0.2897262 1.0937128 12 K 0.4971975 0.0455204 0.1692314 0.0136436 1.2887121 0.0725910 0.1039923 0.2897262 1.0937128 13 K 0.4971975 -0.0455204 -0.1692314 -0.0136436 1.2887121 0.0725910 -0.1039923 0.2897262 1.0937128 14 K 0.4971975 -0.0455204 0.1692314 -0.0136436 1.2887121 -0.0725910 0.1039923 -0.2897262 1.0937128 15 K 0.4971975 0.0455204 -0.1692314 0.0136436 1.2887121 -0.0725910 -0.1039923 -0.2897262 1.0937128 16 K 0.4971975 0.0455204 0.1692314 0.0136436 1.2887121 0.0725910 0.1039923 0.2897262 1.0937128 17 Ga 2.9105269 0.0000000 -0.7215535 0.0000000 -0.3890530 0.0000000 0.0401680 0.0000000 1.1675955 18 Ga 2.3396907 0.0000000 1.5120533 0.0000000 -0.3026151 0.0000000 0.3735613 0.0000000 1.7941960 19 Ga 2.3396907 0.0000000 -1.5120533 0.0000000 -0.3026151 0.0000000 -0.3735613 0.0000000 1.7941960 20 Ga 2.3396907 0.0000000 1.5120533 0.0000000 -0.3026151 0.0000000 0.3735613 0.0000000 1.7941960 21 Ga 2.9105269 0.0000000 0.7215535 0.0000000 -0.3890530 0.0000000 -0.0401680 0.0000000 1.1675955 22 Ga 2.9105269 0.0000000 0.7215535 0.0000000 -0.3890530 0.0000000 -0.0401680 0.0000000 1.1675955 23 Ga 2.9105269 0.0000000 -0.7215535 0.0000000 -0.3890530 0.0000000 0.0401680 0.0000000 1.1675955 24 Ga 2.3396907 0.0000000 -1.5120533 0.0000000 -0.3026151 0.0000000 -0.3735613 0.0000000 1.7941960 25 Sb -2.0062164 0.0000000 0.7115516 0.0000000 -1.0344167 0.0000000 0.4169354 0.0000000 -2.0880774 26 Sb -3.5808891 0.0000000 0.4593348 0.0000000 -1.2277814 0.0000000 0.3142498 0.0000000 -1.9437064 27 Sb -3.5808891 0.0000000 -0.4593348 0.0000000 -1.2277814 0.0000000 -0.3142498 0.0000000 -1.9437064 28 Sb -3.5808891 0.0000000 0.4593348 0.0000000 -1.2277814 0.0000000 0.3142498 0.0000000 -1.9437064 29 Sb -3.5808891 0.0000000 -0.4593348 0.0000000 -1.2277814 0.0000000 -0.3142498 0.0000000 -1.9437064 30 Sb -2.0062164 0.0000000 -0.7115516 0.0000000 -1.0344167 0.0000000 -0.4169354 0.0000000 -2.0880774 31 Sb -2.0062164 0.0000000 0.7115516 0.0000000 -1.0344167 0.0000000 0.4169354 0.0000000 -2.0880774 32 Sb -2.0062164 0.0000000 -0.7115516 0.0000000 -1.0344167 0.0000000 -0.4169354 0.0000000 -2.0880774 33 Sb -0.7912981 0.0000000 -0.3726499 0.0000000 -1.1358940 0.0000000 -1.0106317 0.0000000 -1.6366501 34 Sb -0.7912981 0.0000000 0.3726499 0.0000000 -1.1358940 0.0000000 1.0106317 0.0000000 -1.6366501 35 Sb -0.7912981 0.0000000 -0.3726499 0.0000000 -1.1358940 0.0000000 -1.0106317 0.0000000 -1.6366501 36 Sb -0.7912981 0.0000000 0.3726499 0.0000000 -1.1358940 0.0000000 1.0106317 0.0000000 -1.6366501 37 Sb -1.8753505 0.0000000 -0.2488997 0.0000000 -1.1787491 0.0000000 0.0509363 0.0000000 -1.9298120 38 Sb -1.8753505 0.0000000 0.2488997 0.0000000 -1.1787491 0.0000000 -0.0509363 0.0000000 -1.9298120 39 Sb -1.8753505 0.0000000 -0.2488997 0.0000000 -1.1787491 0.0000000 0.0509363 0.0000000 -1.9298120 40 Sb -1.8753505 0.0000000 0.2488997 0.0000000 -1.1787491 0.0000000 -0.0509363 0.0000000 -1.9298120 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 3 5 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.37, Number of G-points: 319, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/18) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 18 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 0.755 ( 0.000 0.000 0.000) 0.000 0.836 ( 0.000 0.000 0.000) 0.000 0.956 ( 0.000 0.000 0.000) 0.000 0.979 ( 0.000 0.000 0.000) 0.000 1.068 ( 0.000 0.000 0.000) 0.000 1.172 ( 0.000 0.000 0.000) 0.000 1.189 ( 0.000 0.000 0.000) 0.000 1.192 ( 0.000 0.000 0.000) 0.000 1.192 ( 0.000 0.000 0.000) 0.000 1.225 ( 0.000 0.000 0.000) 0.000 1.263 ( 0.000 0.000 0.000) 0.000 1.336 ( 0.000 0.000 0.000) 0.000 1.339 ( 0.000 0.000 0.000) 0.000 1.348 ( 0.000 0.000 0.000) 0.000 1.349 ( 0.000 0.000 0.000) 0.000 1.357 ( 0.000 0.000 0.000) 0.000 1.428 ( 0.000 0.000 0.000) 0.000 1.435 ( 0.000 0.000 0.000) 0.000 1.473 ( 0.000 0.000 0.000) 0.000 1.588 ( 0.000 0.000 0.000) 0.000 1.670 ( 0.000 0.000 0.000) 0.000 1.772 ( 0.000 0.000 0.000) 0.000 1.801 ( 0.000 0.000 0.000) 0.000 1.814 ( 0.000 0.000 0.000) 0.000 1.844 ( 0.000 0.000 0.000) 0.000 1.853 ( 0.000 0.000 0.000) 0.000 1.963 ( 0.000 0.000 0.000) 0.000 1.971 ( 0.000 0.000 0.000) 0.000 2.006 ( 0.000 0.000 0.000) 0.000 2.051 ( 0.000 0.000 0.000) 0.000 2.055 ( 0.000 0.000 0.000) 0.000 2.059 ( 0.000 0.000 0.000) 0.000 2.072 ( 0.000 0.000 0.000) 0.000 2.142 ( 0.000 0.000 0.000) 0.000 2.151 ( 0.000 0.000 0.000) 0.000 2.197 ( 0.000 0.000 0.000) 0.000 2.210 ( 0.000 0.000 0.000) 0.000 2.212 ( 0.000 0.000 0.000) 0.000 2.217 ( 0.000 0.000 0.000) 0.000 2.229 ( 0.000 0.000 0.000) 0.000 2.286 ( 0.000 0.000 0.000) 0.000 2.304 ( 0.000 0.000 0.000) 0.000 2.321 ( 0.000 0.000 0.000) 0.000 2.329 ( 0.000 0.000 0.000) 0.000 2.353 ( 0.000 0.000 0.000) 0.000 2.360 ( 0.000 0.000 0.000) 0.000 2.377 ( 0.000 0.000 0.000) 0.000 2.430 ( 0.000 0.000 0.000) 0.000 2.467 ( 0.000 0.000 0.000) 0.000 2.533 ( 0.000 0.000 0.000) 0.000 2.541 ( 0.000 0.000 0.000) 0.000 2.601 ( 0.000 0.000 0.000) 0.000 2.624 ( 0.000 0.000 0.000) 0.000 2.698 ( 0.000 0.000 0.000) 0.000 2.722 ( 0.000 0.000 0.000) 0.000 2.740 ( 0.000 0.000 0.000) 0.000 2.769 ( 0.000 0.000 0.000) 0.000 2.795 ( 0.000 0.000 0.000) 0.000 2.798 ( 0.000 0.000 0.000) 0.000 2.800 ( 0.000 0.000 0.000) 0.000 2.854 ( 0.000 0.000 0.000) 0.000 2.889 ( 0.000 0.000 0.000) 0.000 2.938 ( 0.000 0.000 0.000) 0.000 2.957 ( 0.000 0.000 0.000) 0.000 3.020 ( 0.000 0.000 0.000) 0.000 3.027 ( 0.000 0.000 0.000) 0.000 3.042 ( 0.000 0.000 0.000) 0.000 3.051 ( 0.000 0.000 0.000) 0.000 3.078 ( 0.000 0.000 0.000) 0.000 3.080 ( 0.000 0.000 0.000) 0.000 3.107 ( 0.000 0.000 0.000) 0.000 3.193 ( 0.000 0.000 0.000) 0.000 3.289 ( 0.000 0.000 0.000) 0.000 3.348 ( 0.000 0.000 0.000) 0.000 3.400 ( 0.000 0.000 0.000) 0.000 3.442 ( 0.000 0.000 0.000) 0.000 3.454 ( 0.000 0.000 0.000) 0.000 3.593 ( 0.000 0.000 0.000) 0.000 3.667 ( 0.000 0.000 0.000) 0.000 3.693 ( 0.000 0.000 0.000) 0.000 3.741 ( 0.000 0.000 0.000) 0.000 3.748 ( 0.000 0.000 0.000) 0.000 3.774 ( 0.000 0.000 0.000) 0.000 3.796 ( 0.000 0.000 0.000) 0.000 3.797 ( 0.000 0.000 0.000) 0.000 3.891 ( 0.000 0.000 0.000) 0.000 3.914 ( 0.000 0.000 0.000) 0.000 3.966 ( 0.000 0.000 0.000) 0.000 4.006 ( 0.000 0.000 0.000) 0.000 4.017 ( 0.000 0.000 0.000) 0.000 4.114 ( 0.000 0.000 0.000) 0.000 4.127 ( 0.000 0.000 0.000) 0.000 4.163 ( 0.000 0.000 0.000) 0.000 4.235 ( 0.000 0.000 0.000) 0.000 4.294 ( 0.000 0.000 0.000) 0.000 4.505 ( 0.000 0.000 0.000) 0.000 4.568 ( 0.000 0.000 0.000) 0.000 4.696 ( 0.000 0.000 0.000) 0.000 4.716 ( 0.000 0.000 0.000) 0.000 4.746 ( 0.000 0.000 0.000) 0.000 4.769 ( 0.000 0.000 0.000) 0.000 5.986 ( 0.000 0.000 0.000) 0.000 5.991 ( 0.000 0.000 0.000) 0.000 6.013 ( 0.000 0.000 0.000) 0.000 6.091 ( 0.000 0.000 0.000) 0.000 6.554 ( 0.000 0.000 0.000) 0.000 6.564 ( 0.000 0.000 0.000) 0.000 6.581 ( 0.000 0.000 0.000) 0.000 6.588 ( 0.000 0.000 0.000) 0.000 6.775 ( 0.000 0.000 0.000) 0.000 6.786 ( 0.000 0.000 0.000) 0.000 6.810 ( 0.000 0.000 0.000) 0.000 6.947 ( 0.000 0.000 0.000) 0.000 7.108 ( 0.000 0.000 0.000) 0.000 7.131 ( 0.000 0.000 0.000) 0.000 7.283 ( 0.000 0.000 0.000) 0.000 7.340 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/18) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.297 ( 13.723 0.000 0.000) 13.723 0.322 ( 14.562 0.000 0.000) 14.562 0.590 ( -9.337 0.000 0.000) 9.337 0.644 ( -13.480 0.000 0.000) 13.480 0.704 ( 24.991 0.000 0.000) 24.991 0.990 ( 0.689 0.000 0.000) 0.689 1.023 ( 5.164 0.000 0.000) 5.164 1.087 ( -0.021 0.000 0.000) 0.021 1.135 ( -4.902 0.000 0.000) 4.902 1.179 ( 0.471 0.000 0.000) 0.471 1.188 ( -0.279 0.000 0.000) 0.279 1.219 ( -7.248 0.000 0.000) 7.248 1.243 ( 1.552 0.000 0.000) 1.552 1.246 ( 1.105 0.000 0.000) 1.105 1.306 ( -0.200 0.000 0.000) 0.200 1.322 ( -1.198 0.000 0.000) 1.198 1.375 ( 4.613 0.000 0.000) 4.613 1.421 ( 3.041 0.000 0.000) 3.041 1.435 ( 0.708 0.000 0.000) 0.708 1.441 ( 0.491 0.000 0.000) 0.491 1.468 ( -3.024 0.000 0.000) 3.024 1.477 ( -3.994 0.000 0.000) 3.994 1.547 ( 9.426 0.000 0.000) 9.426 1.660 ( -0.732 0.000 0.000) 0.732 1.739 ( -2.167 0.000 0.000) 2.167 1.766 ( -4.072 0.000 0.000) 4.072 1.788 ( -0.623 0.000 0.000) 0.623 1.814 ( -2.289 0.000 0.000) 2.289 1.877 ( 2.363 0.000 0.000) 2.363 1.942 ( -2.408 0.000 0.000) 2.408 1.985 ( 1.012 0.000 0.000) 1.012 2.001 ( -0.387 0.000 0.000) 0.387 2.043 ( -0.040 0.000 0.000) 0.040 2.062 ( -1.073 0.000 0.000) 1.073 2.084 ( 1.073 0.000 0.000) 1.073 2.084 ( 2.053 0.000 0.000) 2.053 2.117 ( 1.843 0.000 0.000) 1.843 2.151 ( 0.353 0.000 0.000) 0.353 2.169 ( -1.899 0.000 0.000) 1.899 2.185 ( 2.748 0.000 0.000) 2.748 2.209 ( -4.626 0.000 0.000) 4.626 2.234 ( -0.119 0.000 0.000) 0.119 2.242 ( -3.292 0.000 0.000) 3.292 2.267 ( -0.705 0.000 0.000) 0.705 2.282 ( -5.536 0.000 0.000) 5.536 2.284 ( -2.630 0.000 0.000) 2.630 2.343 ( 0.074 0.000 0.000) 0.074 2.354 ( -0.535 0.000 0.000) 0.535 2.400 ( 3.066 0.000 0.000) 3.066 2.409 ( 2.269 0.000 0.000) 2.269 2.444 ( 1.030 0.000 0.000) 1.030 2.445 ( 2.180 0.000 0.000) 2.180 2.561 ( -0.029 0.000 0.000) 0.029 2.600 ( -2.901 0.000 0.000) 2.901 2.614 ( 4.411 0.000 0.000) 4.411 2.616 ( 0.388 0.000 0.000) 0.388 2.669 ( -3.479 0.000 0.000) 3.479 2.684 ( -1.466 0.000 0.000) 1.466 2.736 ( -0.045 0.000 0.000) 0.045 2.759 ( -1.604 0.000 0.000) 1.604 2.766 ( -0.865 0.000 0.000) 0.865 2.777 ( -1.162 0.000 0.000) 1.162 2.867 ( 1.939 0.000 0.000) 1.939 2.873 ( 4.599 0.000 0.000) 4.599 2.924 ( -2.532 0.000 0.000) 2.532 2.941 ( 3.271 0.000 0.000) 3.271 2.945 ( -1.449 0.000 0.000) 1.449 3.009 ( -1.713 0.000 0.000) 1.713 3.029 ( 0.854 0.000 0.000) 0.854 3.047 ( -0.277 0.000 0.000) 0.277 3.057 ( -2.213 0.000 0.000) 2.213 3.059 ( 0.094 0.000 0.000) 0.094 3.081 ( 0.971 0.000 0.000) 0.971 3.098 ( 0.740 0.000 0.000) 0.740 3.312 ( 7.338 0.000 0.000) 7.338 3.319 ( 1.862 0.000 0.000) 1.862 3.346 ( -0.455 0.000 0.000) 0.455 3.408 ( -0.252 0.000 0.000) 0.252 3.464 ( 1.304 0.000 0.000) 1.304 3.521 ( 5.337 0.000 0.000) 5.337 3.527 ( -4.175 0.000 0.000) 4.175 3.627 ( -3.493 0.000 0.000) 3.493 3.642 ( -3.701 0.000 0.000) 3.701 3.661 ( -4.794 0.000 0.000) 4.794 3.729 ( 1.613 0.000 0.000) 1.613 3.775 ( -1.432 0.000 0.000) 1.432 3.817 ( 1.797 0.000 0.000) 1.797 3.844 ( 1.501 0.000 0.000) 1.501 3.865 ( -2.063 0.000 0.000) 2.063 3.871 ( -1.922 0.000 0.000) 1.922 3.977 ( 0.840 0.000 0.000) 0.840 3.997 ( -0.782 0.000 0.000) 0.782 4.049 ( 2.671 0.000 0.000) 2.671 4.117 ( 0.243 0.000 0.000) 0.243 4.123 ( -0.298 0.000 0.000) 0.298 4.126 ( -4.127 0.000 0.000) 4.127 4.278 ( 7.223 0.000 0.000) 7.223 4.429 ( 6.610 0.000 0.000) 6.610 4.434 ( -5.759 0.000 0.000) 5.759 4.541 ( -2.998 0.000 0.000) 2.998 4.705 ( 0.762 0.000 0.000) 0.762 4.729 ( -1.362 0.000 0.000) 1.362 4.734 ( 1.362 0.000 0.000) 1.362 4.762 ( -0.909 0.000 0.000) 0.909 5.989 ( 0.240 0.000 0.000) 0.240 5.993 ( 0.006 0.000 0.000) 0.006 6.102 ( 0.905 0.000 0.000) 0.905 6.124 ( -0.918 0.000 0.000) 0.918 6.560 ( 0.692 0.000 0.000) 0.692 6.579 ( -0.783 0.000 0.000) 0.783 6.596 ( 2.530 0.000 0.000) 2.530 6.667 ( -3.359 0.000 0.000) 3.359 6.769 ( -0.053 0.000 0.000) 0.053 6.780 ( -0.525 0.000 0.000) 0.525 6.887 ( 2.908 0.000 0.000) 2.908 6.934 ( -1.259 0.000 0.000) 1.259 7.168 ( 4.478 0.000 0.000) 4.478 7.240 ( 1.565 0.000 0.000) 1.565 7.255 ( -2.483 0.000 0.000) 2.483 7.297 ( -3.233 0.000 0.000) 3.233 ======================= Grid point 3 (3/18) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.281 ( 0.000 14.238 0.000) 14.238 0.283 ( 0.000 14.316 0.000) 14.316 0.530 ( 0.000 25.548 0.000) 25.548 0.783 ( 0.000 2.631 0.000) 2.631 0.920 ( 0.000 -5.808 0.000) 5.808 0.922 ( 0.000 7.742 0.000) 7.742 0.964 ( 0.000 0.652 0.000) 0.652 1.015 ( 0.000 -4.895 0.000) 4.895 1.144 ( 0.000 -0.932 0.000) 0.932 1.144 ( 0.000 -3.118 0.000) 3.118 1.212 ( 0.000 -1.467 0.000) 1.467 1.228 ( 0.000 2.938 0.000) 2.938 1.261 ( 0.000 5.041 0.000) 5.041 1.289 ( 0.000 1.083 0.000) 1.083 1.296 ( 0.000 -2.062 0.000) 2.062 1.310 ( 0.000 -1.703 0.000) 1.703 1.332 ( 0.000 -1.674 0.000) 1.674 1.356 ( 0.000 0.341 0.000) 0.341 1.379 ( 0.000 2.119 0.000) 2.119 1.435 ( 0.000 0.089 0.000) 0.089 1.461 ( 0.000 1.688 0.000) 1.688 1.515 ( 0.000 3.467 0.000) 3.467 1.602 ( 0.000 1.095 0.000) 1.095 1.713 ( 0.000 1.643 0.000) 1.643 1.723 ( 0.000 -3.753 0.000) 3.753 1.754 ( 0.000 -6.548 0.000) 6.548 1.778 ( 0.000 -2.819 0.000) 2.819 1.840 ( 0.000 -0.508 0.000) 0.508 1.842 ( 0.000 -0.449 0.000) 0.449 1.963 ( 0.000 -1.469 0.000) 1.469 1.966 ( 0.000 0.140 0.000) 0.140 1.972 ( 0.000 -3.196 0.000) 3.196 2.047 ( 0.000 0.646 0.000) 0.646 2.084 ( 0.000 1.274 0.000) 1.274 2.089 ( 0.000 1.141 0.000) 1.141 2.102 ( 0.000 3.514 0.000) 3.514 2.134 ( 0.000 -1.390 0.000) 1.390 2.171 ( 0.000 0.997 0.000) 0.997 2.187 ( 0.000 -1.721 0.000) 1.721 2.193 ( 0.000 -2.386 0.000) 2.386 2.219 ( 0.000 -0.518 0.000) 0.518 2.226 ( 0.000 -3.363 0.000) 3.363 2.229 ( 0.000 1.842 0.000) 1.842 2.230 ( 0.000 2.238 0.000) 2.238 2.259 ( 0.000 -1.870 0.000) 1.870 2.344 ( 0.000 -0.681 0.000) 0.681 2.351 ( 0.000 0.276 0.000) 0.276 2.361 ( 0.000 2.559 0.000) 2.559 2.365 ( 0.000 -1.035 0.000) 1.035 2.396 ( 0.000 0.913 0.000) 0.913 2.410 ( 0.000 -1.978 0.000) 1.978 2.453 ( 0.000 -0.060 0.000) 0.060 2.513 ( 0.000 -2.101 0.000) 2.101 2.573 ( 0.000 -3.353 0.000) 3.353 2.590 ( 0.000 -0.149 0.000) 0.149 2.594 ( 0.000 -0.591 0.000) 0.591 2.691 ( 0.000 -1.453 0.000) 1.453 2.729 ( 0.000 1.374 0.000) 1.374 2.736 ( 0.000 -0.747 0.000) 0.747 2.736 ( 0.000 -1.645 0.000) 1.645 2.802 ( 0.000 0.432 0.000) 0.432 2.821 ( 0.000 0.622 0.000) 0.622 2.830 ( 0.000 2.092 0.000) 2.092 2.895 ( 0.000 1.449 0.000) 1.449 2.952 ( 0.000 -3.541 0.000) 3.541 2.977 ( 0.000 2.621 0.000) 2.621 2.986 ( 0.000 2.386 0.000) 2.386 3.021 ( 0.000 0.109 0.000) 0.109 3.026 ( 0.000 -1.424 0.000) 1.424 3.048 ( 0.000 0.494 0.000) 0.494 3.051 ( 0.000 -1.463 0.000) 1.463 3.081 ( 0.000 -0.157 0.000) 0.157 3.129 ( 0.000 4.294 0.000) 4.294 3.137 ( 0.000 2.341 0.000) 2.341 3.208 ( 0.000 1.708 0.000) 1.708 3.281 ( 0.000 -0.907 0.000) 0.907 3.319 ( 0.000 -2.320 0.000) 2.320 3.411 ( 0.000 -2.746 0.000) 2.746 3.444 ( 0.000 3.714 0.000) 3.714 3.500 ( 0.000 4.022 0.000) 4.022 3.593 ( 0.000 0.089 0.000) 0.089 3.632 ( 0.000 -2.356 0.000) 2.356 3.682 ( 0.000 -1.341 0.000) 1.341 3.708 ( 0.000 -3.045 0.000) 3.045 3.762 ( 0.000 -1.334 0.000) 1.334 3.780 ( 0.000 2.733 0.000) 2.733 3.794 ( 0.000 -1.186 0.000) 1.186 3.803 ( 0.000 0.562 0.000) 0.562 3.888 ( 0.000 -0.339 0.000) 0.339 3.897 ( 0.000 -1.242 0.000) 1.242 3.922 ( 0.000 -2.985 0.000) 2.985 3.956 ( 0.000 -3.893 0.000) 3.893 4.052 ( 0.000 3.035 0.000) 3.035 4.139 ( 0.000 2.236 0.000) 2.236 4.218 ( 0.000 3.928 0.000) 3.928 4.231 ( 0.000 -0.136 0.000) 0.136 4.305 ( 0.000 0.927 0.000) 0.927 4.395 ( 0.000 -6.968 0.000) 6.968 4.608 ( 0.000 3.589 0.000) 3.589 4.622 ( 0.000 4.065 0.000) 4.065 4.693 ( 0.000 -0.218 0.000) 0.218 4.710 ( 0.000 -0.582 0.000) 0.582 4.740 ( 0.000 -0.594 0.000) 0.594 4.763 ( 0.000 -0.722 0.000) 0.722 5.994 ( 0.000 0.273 0.000) 0.273 5.995 ( 0.000 0.963 0.000) 0.963 6.011 ( 0.000 -0.134 0.000) 0.134 6.080 ( 0.000 -1.040 0.000) 1.040 6.555 ( 0.000 0.078 0.000) 0.078 6.563 ( 0.000 -0.121 0.000) 0.121 6.582 ( 0.000 0.066 0.000) 0.066 6.587 ( 0.000 -0.061 0.000) 0.061 6.778 ( 0.000 0.245 0.000) 0.245 6.802 ( 0.000 1.616 0.000) 1.616 6.806 ( 0.000 -0.422 0.000) 0.422 6.934 ( 0.000 -1.402 0.000) 1.402 7.110 ( 0.000 0.188 0.000) 0.188 7.128 ( 0.000 -0.240 0.000) 0.240 7.285 ( 0.000 0.240 0.000) 0.240 7.332 ( 0.000 -0.770 0.000) 0.770 ======================= Grid point 4 (4/18) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.402 ( 9.441 9.278 0.000) 13.237 0.468 ( 9.423 10.856 0.000) 14.375 0.662 ( -9.855 5.807 0.000) 11.439 0.733 ( -11.583 7.248 0.000) 13.664 0.822 ( 20.206 12.202 0.000) 23.604 0.953 ( 2.212 -3.560 0.000) 4.191 0.991 ( 5.384 -3.458 0.000) 6.399 1.031 ( -1.301 -4.935 0.000) 5.104 1.107 ( -2.388 -2.791 0.000) 3.673 1.159 ( -4.871 -0.944 0.000) 4.961 1.223 ( 0.237 2.733 0.000) 2.743 1.242 ( -1.299 4.472 0.000) 4.657 1.268 ( 1.996 1.667 0.000) 2.600 1.298 ( -0.652 -0.803 0.000) 1.034 1.311 ( 0.220 -0.700 0.000) 0.734 1.323 ( 0.060 4.380 0.000) 4.380 1.361 ( 5.883 -0.854 0.000) 5.945 1.414 ( 1.615 0.414 0.000) 1.667 1.426 ( 1.468 -1.466 0.000) 2.075 1.446 ( -0.064 -0.871 0.000) 0.873 1.470 ( 0.110 1.453 0.000) 1.457 1.494 ( -5.440 2.194 0.000) 5.866 1.588 ( 5.933 2.093 0.000) 6.292 1.688 ( -0.839 2.500 0.000) 2.637 1.704 ( -1.044 -2.236 0.000) 2.467 1.718 ( -3.232 -5.040 0.000) 5.988 1.790 ( 0.353 -0.836 0.000) 0.907 1.814 ( -2.033 -0.109 0.000) 2.036 1.859 ( 1.817 -0.980 0.000) 2.065 1.925 ( -3.050 -1.665 0.000) 3.475 1.969 ( 0.329 -2.207 0.000) 2.232 1.974 ( 0.150 -2.638 0.000) 2.642 2.046 ( 1.199 1.489 0.000) 1.912 2.073 ( -1.119 0.990 0.000) 1.494 2.091 ( -0.928 0.119 0.000) 0.935 2.092 ( 0.584 0.357 0.000) 0.684 2.130 ( 2.017 1.518 0.000) 2.524 2.148 ( 1.120 -1.262 0.000) 1.687 2.158 ( -0.673 -0.791 0.000) 1.039 2.185 ( -4.153 -1.510 0.000) 4.419 2.187 ( -1.124 0.947 0.000) 1.470 2.232 ( -0.630 -0.471 0.000) 0.786 2.237 ( 0.903 0.080 0.000) 0.907 2.271 ( -3.915 -1.075 0.000) 4.060 2.273 ( -1.994 -0.022 0.000) 1.994 2.287 ( -3.190 0.331 0.000) 3.207 2.351 ( 1.373 0.138 0.000) 1.380 2.372 ( 0.822 0.724 0.000) 1.095 2.378 ( 3.808 -2.198 0.000) 4.397 2.408 ( 0.127 1.225 0.000) 1.232 2.413 ( 0.934 -2.387 0.000) 2.563 2.428 ( 0.616 -1.256 0.000) 1.399 2.542 ( 0.128 -2.001 0.000) 2.005 2.562 ( -2.021 -2.317 0.000) 3.074 2.564 ( 1.062 -3.272 0.000) 3.440 2.620 ( -0.339 -1.386 0.000) 1.427 2.652 ( -0.213 0.618 0.000) 0.654 2.709 ( -2.272 1.163 0.000) 2.552 2.739 ( 0.554 -0.632 0.000) 0.841 2.756 ( -0.439 -0.359 0.000) 0.567 2.782 ( -0.286 1.573 0.000) 1.599 2.810 ( -1.897 2.683 0.000) 3.286 2.858 ( 3.455 -1.313 0.000) 3.696 2.912 ( -0.591 -1.071 0.000) 1.223 2.926 ( 0.110 2.061 0.000) 2.064 2.950 ( -1.723 2.058 0.000) 2.684 2.955 ( 0.449 0.991 0.000) 1.088 3.005 ( -0.913 -1.199 0.000) 1.507 3.018 ( -1.702 0.954 0.000) 1.951 3.019 ( 0.484 0.202 0.000) 0.524 3.080 ( 0.549 0.077 0.000) 0.555 3.088 ( -0.805 0.959 0.000) 1.252 3.106 ( 1.974 1.938 0.000) 2.767 3.128 ( -0.373 3.818 0.000) 3.836 3.290 ( 1.657 -1.939 0.000) 2.551 3.314 ( -0.479 -2.449 0.000) 2.495 3.341 ( 7.121 1.958 0.000) 7.385 3.452 ( -0.716 3.499 0.000) 3.572 3.494 ( 4.665 -0.653 0.000) 4.710 3.512 ( 1.785 2.702 0.000) 3.239 3.540 ( -2.913 1.412 0.000) 3.237 3.597 ( -2.948 -1.994 0.000) 3.559 3.660 ( -3.550 1.048 0.000) 3.702 3.661 ( -3.612 0.077 0.000) 3.613 3.721 ( 0.587 -0.963 0.000) 1.127 3.751 ( -0.620 -2.217 0.000) 2.303 3.798 ( 0.473 -2.223 0.000) 2.273 3.833 ( -1.795 -1.763 0.000) 2.516 3.867 ( 0.029 0.593 0.000) 0.594 3.868 ( -0.872 -0.362 0.000) 0.945 3.940 ( 0.985 -2.983 0.000) 3.141 3.959 ( -0.480 -3.019 0.000) 3.057 4.067 ( 1.838 1.682 0.000) 2.491 4.107 ( -0.538 0.196 0.000) 0.573 4.135 ( -3.838 0.336 0.000) 3.852 4.152 ( -5.654 1.316 0.000) 5.806 4.336 ( 7.188 4.625 0.000) 8.548 4.443 ( 7.079 1.165 0.000) 7.174 4.486 ( -5.715 4.725 0.000) 7.415 4.571 ( -3.908 2.671 0.000) 4.734 4.702 ( 0.683 -0.273 0.000) 0.736 4.722 ( -1.123 -0.655 0.000) 1.301 4.727 ( 1.314 -0.670 0.000) 1.475 4.755 ( -0.937 -0.752 0.000) 1.201 5.999 ( 0.193 0.937 0.000) 0.957 5.999 ( 0.221 0.662 0.000) 0.698 6.089 ( 0.685 -1.234 0.000) 1.411 6.098 ( 0.604 -2.330 0.000) 2.407 6.562 ( 0.742 0.212 0.000) 0.772 6.580 ( -0.669 0.186 0.000) 0.695 6.590 ( 2.152 -0.524 0.000) 2.215 6.642 ( -1.439 -2.085 0.000) 2.534 6.777 ( 0.429 0.775 0.000) 0.886 6.794 ( -0.705 1.436 0.000) 1.600 6.865 ( 3.550 -1.821 0.000) 3.989 6.920 ( -1.376 -1.479 0.000) 2.020 7.167 ( 4.326 -0.078 0.000) 4.327 7.212 ( 3.618 -1.904 0.000) 4.088 7.254 ( -2.718 -0.053 0.000) 2.719 7.290 ( -3.340 -0.744 0.000) 3.422 ======================= Grid point 6 (5/18) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( 0.000 12.548 0.000) 12.548 0.546 ( 0.000 12.741 0.000) 12.741 0.738 ( 0.000 -5.911 0.000) 5.911 0.766 ( 0.000 -9.909 0.000) 9.909 0.938 ( 0.000 2.027 0.000) 2.027 0.967 ( 0.000 -0.778 0.000) 0.778 1.002 ( 0.000 14.796 0.000) 14.796 1.058 ( 0.000 3.744 0.000) 3.744 1.095 ( 0.000 -1.809 0.000) 1.809 1.169 ( 0.000 -3.238 0.000) 3.238 1.171 ( 0.000 5.248 0.000) 5.248 1.239 ( 0.000 -0.327 0.000) 0.327 1.271 ( 0.000 -2.594 0.000) 2.594 1.278 ( 0.000 -2.993 0.000) 2.993 1.310 ( 0.000 -0.211 0.000) 0.211 1.329 ( 0.000 -2.511 0.000) 2.511 1.349 ( 0.000 7.170 0.000) 7.170 1.370 ( 0.000 5.359 0.000) 5.359 1.426 ( 0.000 2.557 0.000) 2.557 1.437 ( 0.000 -0.972 0.000) 0.972 1.466 ( 0.000 -1.168 0.000) 1.168 1.559 ( 0.000 -12.724 0.000) 12.724 1.582 ( 0.000 2.975 0.000) 2.975 1.613 ( 0.000 -0.172 0.000) 0.172 1.673 ( 0.000 -0.766 0.000) 0.766 1.707 ( 0.000 -3.676 0.000) 3.676 1.763 ( 0.000 3.312 0.000) 3.312 1.820 ( 0.000 -2.052 0.000) 2.052 1.848 ( 0.000 1.447 0.000) 1.447 1.899 ( 0.000 -3.687 0.000) 3.687 1.941 ( 0.000 -0.247 0.000) 0.247 1.956 ( 0.000 -1.265 0.000) 1.265 2.081 ( 0.000 2.146 0.000) 2.146 2.109 ( 0.000 -1.071 0.000) 1.071 2.111 ( 0.000 0.922 0.000) 0.922 2.117 ( 0.000 1.978 0.000) 1.978 2.138 ( 0.000 -2.108 0.000) 2.108 2.148 ( 0.000 -0.396 0.000) 0.396 2.169 ( 0.000 1.049 0.000) 1.049 2.173 ( 0.000 0.111 0.000) 0.111 2.187 ( 0.000 -1.274 0.000) 1.274 2.197 ( 0.000 -1.419 0.000) 1.419 2.247 ( 0.000 0.582 0.000) 0.582 2.262 ( 0.000 0.088 0.000) 0.088 2.279 ( 0.000 2.662 0.000) 2.662 2.322 ( 0.000 -1.663 0.000) 1.663 2.347 ( 0.000 -0.075 0.000) 0.075 2.352 ( 0.000 0.239 0.000) 0.239 2.366 ( 0.000 -2.009 0.000) 2.009 2.372 ( 0.000 -1.529 0.000) 1.529 2.412 ( 0.000 2.378 0.000) 2.378 2.461 ( 0.000 -2.823 0.000) 2.823 2.483 ( 0.000 1.974 0.000) 1.974 2.521 ( 0.000 -2.129 0.000) 2.129 2.582 ( 0.000 -0.360 0.000) 0.360 2.583 ( 0.000 -0.442 0.000) 0.442 2.689 ( 0.000 0.933 0.000) 0.933 2.713 ( 0.000 -1.378 0.000) 1.378 2.721 ( 0.000 0.093 0.000) 0.093 2.732 ( 0.000 -0.705 0.000) 0.705 2.813 ( 0.000 0.561 0.000) 0.561 2.821 ( 0.000 -0.294 0.000) 0.294 2.862 ( 0.000 1.368 0.000) 1.368 2.894 ( 0.000 -2.156 0.000) 2.156 2.942 ( 0.000 2.759 0.000) 2.759 2.991 ( 0.000 -2.191 0.000) 2.191 3.016 ( 0.000 0.450 0.000) 0.450 3.021 ( 0.000 -0.124 0.000) 0.124 3.031 ( 0.000 2.495 0.000) 2.495 3.046 ( 0.000 0.833 0.000) 0.833 3.055 ( 0.000 0.088 0.000) 0.088 3.068 ( 0.000 -1.301 0.000) 1.301 3.193 ( 0.000 3.253 0.000) 3.253 3.204 ( 0.000 3.563 0.000) 3.563 3.249 ( 0.000 -2.222 0.000) 2.222 3.262 ( 0.000 3.535 0.000) 3.535 3.267 ( 0.000 -2.983 0.000) 2.983 3.341 ( 0.000 -4.231 0.000) 4.231 3.527 ( 0.000 4.472 0.000) 4.472 3.587 ( 0.000 4.411 0.000) 4.411 3.591 ( 0.000 -2.068 0.000) 2.068 3.600 ( 0.000 0.771 0.000) 0.771 3.638 ( 0.000 -2.949 0.000) 2.949 3.653 ( 0.000 -2.613 0.000) 2.613 3.732 ( 0.000 -1.041 0.000) 1.041 3.749 ( 0.000 -2.615 0.000) 2.615 3.818 ( 0.000 0.964 0.000) 0.964 3.822 ( 0.000 1.206 0.000) 1.206 3.879 ( 0.000 -0.549 0.000) 0.549 3.882 ( 0.000 -0.316 0.000) 0.316 3.885 ( 0.000 -0.795 0.000) 0.795 3.888 ( 0.000 -2.327 0.000) 2.327 4.135 ( 0.000 5.526 0.000) 5.526 4.183 ( 0.000 2.059 0.000) 2.059 4.215 ( 0.000 -1.162 0.000) 1.162 4.258 ( 0.000 -6.958 0.000) 6.958 4.290 ( 0.000 2.672 0.000) 2.672 4.316 ( 0.000 -0.112 0.000) 0.112 4.680 ( 0.000 3.346 0.000) 3.346 4.684 ( 0.000 2.351 0.000) 2.351 4.691 ( 0.000 0.048 0.000) 0.048 4.697 ( 0.000 -0.598 0.000) 0.598 4.723 ( 0.000 -1.140 0.000) 1.140 4.738 ( 0.000 -1.901 0.000) 1.901 6.001 ( 0.000 0.373 0.000) 0.373 6.007 ( 0.000 -0.287 0.000) 0.287 6.021 ( 0.000 1.597 0.000) 1.597 6.053 ( 0.000 -1.645 0.000) 1.645 6.557 ( 0.000 0.141 0.000) 0.141 6.560 ( 0.000 -0.168 0.000) 0.168 6.584 ( 0.000 0.102 0.000) 0.102 6.586 ( 0.000 -0.098 0.000) 0.098 6.785 ( 0.000 0.491 0.000) 0.491 6.796 ( 0.000 -0.602 0.000) 0.602 6.844 ( 0.000 2.601 0.000) 2.601 6.895 ( 0.000 -2.485 0.000) 2.485 7.115 ( 0.000 0.331 0.000) 0.331 7.122 ( 0.000 -0.363 0.000) 0.363 7.294 ( 0.000 0.771 0.000) 0.771 7.313 ( 0.000 -1.079 0.000) 1.079 ======================= Grid point 7 (6/18) ======================= q-point: ( 0.33 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( 5.128 10.456 0.000) 11.645 0.674 ( 6.233 10.246 0.000) 11.993 0.775 ( -0.127 -6.051 0.000) 6.052 0.783 ( -7.223 5.875 0.000) 9.311 0.868 ( 8.118 -7.438 0.000) 11.010 0.920 ( -1.758 -5.894 0.000) 6.151 0.940 ( -5.202 4.611 0.000) 6.951 1.035 ( -4.952 -4.418 0.000) 6.636 1.103 ( 5.417 11.998 0.000) 13.164 1.184 ( -1.502 2.998 0.000) 3.353 1.234 ( 1.101 -2.584 0.000) 2.809 1.249 ( -0.903 -3.050 0.000) 3.181 1.299 ( 3.430 1.792 0.000) 3.870 1.320 ( 6.072 0.225 0.000) 6.076 1.363 ( -1.209 5.983 0.000) 6.104 1.379 ( 3.716 5.003 0.000) 6.232 1.382 ( 3.779 1.697 0.000) 4.143 1.398 ( 2.079 -1.038 0.000) 2.324 1.440 ( 0.174 2.178 0.000) 2.185 1.444 ( 0.032 -0.783 0.000) 0.784 1.475 ( 0.087 -1.161 0.000) 1.164 1.532 ( -5.965 1.692 0.000) 6.200 1.563 ( 0.507 -10.480 0.000) 10.492 1.578 ( -0.482 -2.515 0.000) 2.561 1.701 ( 2.581 1.605 0.000) 3.039 1.745 ( 3.130 -2.932 0.000) 4.288 1.751 ( -1.064 3.708 0.000) 3.858 1.805 ( -1.629 -1.265 0.000) 2.062 1.867 ( 0.520 1.629 0.000) 1.710 1.894 ( -3.031 -0.895 0.000) 3.160 1.913 ( -0.784 -2.783 0.000) 2.891 1.914 ( 0.745 -3.078 0.000) 3.166 2.079 ( -0.303 1.293 0.000) 1.328 2.083 ( -2.265 0.338 0.000) 2.290 2.094 ( -1.899 -0.246 0.000) 1.915 2.100 ( -0.617 -0.459 0.000) 0.769 2.125 ( 1.142 1.098 0.000) 1.584 2.158 ( -0.002 -0.502 0.000) 0.502 2.165 ( -0.296 1.811 0.000) 1.835 2.175 ( -2.955 0.876 0.000) 3.082 2.198 ( -0.131 0.523 0.000) 0.539 2.212 ( -1.194 -1.420 0.000) 1.856 2.225 ( 0.202 -1.668 0.000) 1.681 2.231 ( -2.430 -2.780 0.000) 3.692 2.282 ( -0.244 1.502 0.000) 1.521 2.312 ( -1.816 2.176 0.000) 2.835 2.322 ( 3.356 -2.381 0.000) 4.115 2.356 ( 0.379 -2.028 0.000) 2.063 2.358 ( 2.691 0.327 0.000) 2.711 2.380 ( 1.718 -1.401 0.000) 2.217 2.425 ( -1.044 1.397 0.000) 1.744 2.443 ( -3.543 1.136 0.000) 3.720 2.495 ( 2.732 -1.675 0.000) 3.204 2.513 ( 0.341 -2.284 0.000) 2.309 2.544 ( -2.636 0.636 0.000) 2.711 2.576 ( -2.640 -2.353 0.000) 3.536 2.682 ( 1.319 1.809 0.000) 2.238 2.716 ( 1.003 -1.594 0.000) 1.884 2.727 ( -1.287 0.938 0.000) 1.592 2.745 ( -0.743 -0.801 0.000) 1.093 2.812 ( 1.017 1.221 0.000) 1.589 2.832 ( 1.986 -1.150 0.000) 2.295 2.852 ( -1.600 1.518 0.000) 2.206 2.880 ( -1.587 -1.700 0.000) 2.326 2.947 ( 1.010 1.619 0.000) 1.908 2.976 ( -0.243 -0.768 0.000) 0.806 2.977 ( -1.388 0.794 0.000) 1.600 2.990 ( -1.107 -0.579 0.000) 1.249 3.046 ( 0.369 2.197 0.000) 2.227 3.049 ( -0.666 2.106 0.000) 2.209 3.077 ( 0.662 -0.745 0.000) 0.996 3.082 ( 0.013 -1.084 0.000) 1.084 3.169 ( 1.375 3.738 0.000) 3.983 3.198 ( -0.739 3.437 0.000) 3.516 3.239 ( 0.852 -3.270 0.000) 3.379 3.261 ( -0.655 -3.048 0.000) 3.118 3.390 ( 7.095 2.972 0.000) 7.692 3.448 ( 6.205 -2.912 0.000) 6.854 3.516 ( -2.915 2.670 0.000) 3.953 3.557 ( -2.873 -1.737 0.000) 3.357 3.591 ( 0.827 3.387 0.000) 3.487 3.605 ( 1.366 5.370 0.000) 5.541 3.657 ( 1.425 -2.389 0.000) 2.782 3.667 ( -0.307 0.348 0.000) 0.464 3.704 ( -1.100 -2.257 0.000) 2.511 3.715 ( -4.500 1.585 0.000) 4.771 3.727 ( -1.474 -4.331 0.000) 4.575 3.772 ( -4.137 -3.823 0.000) 5.633 3.868 ( 0.016 0.540 0.000) 0.540 3.887 ( -0.302 1.268 0.000) 1.303 3.891 ( 0.802 -1.892 0.000) 2.055 3.913 ( -0.390 -1.584 0.000) 1.632 4.106 ( -0.720 2.221 0.000) 2.335 4.122 ( -1.851 1.003 0.000) 2.106 4.136 ( -3.057 -0.335 0.000) 3.075 4.146 ( -4.726 -1.612 0.000) 4.993 4.418 ( 7.563 3.378 0.000) 8.283 4.455 ( 7.722 -0.393 0.000) 7.732 4.576 ( -6.276 3.778 0.000) 7.326 4.612 ( -5.911 0.524 0.000) 5.935 4.700 ( 0.674 0.192 0.000) 0.701 4.711 ( 1.051 -0.859 0.000) 1.357 4.713 ( -0.411 0.247 0.000) 0.479 4.734 ( -0.784 -1.391 0.000) 1.597 6.018 ( 0.818 1.358 0.000) 1.585 6.024 ( 0.148 1.638 0.000) 1.644 6.052 ( 1.408 -2.131 0.000) 2.554 6.058 ( 0.307 -1.821 0.000) 1.847 6.568 ( 0.955 0.442 0.000) 1.052 6.579 ( 1.449 -0.623 0.000) 1.578 6.587 ( -0.385 0.603 0.000) 0.716 6.606 ( -0.216 -1.409 0.000) 1.426 6.798 ( 1.442 1.420 0.000) 2.024 6.830 ( 2.731 -1.765 0.000) 3.252 6.832 ( -1.120 2.393 0.000) 2.642 6.880 ( -1.426 -2.439 0.000) 2.825 7.169 ( 4.097 0.424 0.000) 4.119 7.184 ( 4.129 -1.052 0.000) 4.261 7.258 ( -3.113 0.498 0.000) 3.153 7.272 ( -3.351 -0.931 0.000) 3.478 ======================= Grid point 15 (7/18) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.314 ( 0.000 0.000 13.877) 13.877 0.325 ( 0.000 0.000 14.554) 14.554 0.472 ( 0.000 0.000 19.187) 19.187 0.889 ( 0.000 0.000 9.276) 9.276 0.896 ( 0.000 0.000 5.029) 5.029 0.967 ( 0.000 0.000 2.316) 2.316 1.029 ( 0.000 0.000 -2.750) 2.750 1.053 ( 0.000 0.000 4.112) 4.112 1.078 ( 0.000 0.000 -6.954) 6.954 1.197 ( 0.000 0.000 1.580) 1.580 1.238 ( 0.000 0.000 4.431) 4.431 1.253 ( 0.000 0.000 -0.955) 0.955 1.263 ( 0.000 0.000 5.562) 5.562 1.269 ( 0.000 0.000 -3.100) 3.100 1.320 ( 0.000 0.000 -0.002) 0.002 1.334 ( 0.000 0.000 -1.380) 1.380 1.336 ( 0.000 0.000 2.324) 2.324 1.338 ( 0.000 0.000 0.025) 0.025 1.348 ( 0.000 0.000 0.043) 0.043 1.453 ( 0.000 0.000 1.645) 1.645 1.480 ( 0.000 0.000 2.555) 2.555 1.495 ( 0.000 0.000 1.674) 1.674 1.569 ( 0.000 0.000 -1.250) 1.250 1.700 ( 0.000 0.000 2.256) 2.256 1.710 ( 0.000 0.000 -5.088) 5.088 1.809 ( 0.000 0.000 -1.595) 1.595 1.843 ( 0.000 0.000 -1.518) 1.518 1.882 ( 0.000 0.000 2.457) 2.457 1.926 ( 0.000 0.000 -1.094) 1.094 1.926 ( 0.000 0.000 -0.038) 0.038 1.968 ( 0.000 0.000 0.106) 0.106 2.023 ( 0.000 0.000 1.649) 1.649 2.029 ( 0.000 0.000 -2.836) 2.836 2.039 ( 0.000 0.000 0.649) 0.649 2.068 ( 0.000 0.000 1.448) 1.448 2.106 ( 0.000 0.000 -4.018) 4.018 2.145 ( 0.000 0.000 0.432) 0.432 2.165 ( 0.000 0.000 4.325) 4.325 2.182 ( 0.000 0.000 -1.257) 1.257 2.183 ( 0.000 0.000 -3.215) 3.215 2.191 ( 0.000 0.000 -1.243) 1.243 2.204 ( 0.000 0.000 -0.195) 0.195 2.223 ( 0.000 0.000 -3.053) 3.053 2.227 ( 0.000 0.000 -0.062) 0.062 2.256 ( 0.000 0.000 -1.270) 1.270 2.319 ( 0.000 0.000 -1.521) 1.521 2.334 ( 0.000 0.000 -1.895) 1.895 2.335 ( 0.000 0.000 -3.494) 3.494 2.343 ( 0.000 0.000 0.784) 0.784 2.412 ( 0.000 0.000 3.553) 3.553 2.449 ( 0.000 0.000 -1.514) 1.514 2.473 ( 0.000 0.000 -1.198) 1.198 2.506 ( 0.000 0.000 -1.092) 1.092 2.526 ( 0.000 0.000 -1.566) 1.566 2.568 ( 0.000 0.000 -2.261) 2.261 2.670 ( 0.000 0.000 -2.623) 2.623 2.707 ( 0.000 0.000 -0.898) 0.898 2.734 ( 0.000 0.000 -0.462) 0.462 2.768 ( 0.000 0.000 0.882) 0.882 2.773 ( 0.000 0.000 -1.503) 1.503 2.787 ( 0.000 0.000 -1.325) 1.325 2.789 ( 0.000 0.000 -0.364) 0.364 2.790 ( 0.000 0.000 1.202) 1.202 2.867 ( 0.000 0.000 0.730) 0.730 2.916 ( 0.000 0.000 0.978) 0.978 2.929 ( 0.000 0.000 -3.982) 3.982 2.958 ( 0.000 0.000 0.416) 0.416 3.006 ( 0.000 0.000 2.580) 2.580 3.018 ( 0.000 0.000 -0.267) 0.267 3.086 ( 0.000 0.000 3.443) 3.443 3.100 ( 0.000 0.000 2.635) 2.635 3.125 ( 0.000 0.000 2.635) 2.635 3.130 ( 0.000 0.000 2.875) 2.875 3.144 ( 0.000 0.000 3.175) 3.175 3.272 ( 0.000 0.000 1.114) 1.114 3.273 ( 0.000 0.000 -1.158) 1.158 3.340 ( 0.000 0.000 -0.981) 0.981 3.452 ( 0.000 0.000 -0.578) 0.578 3.466 ( 0.000 0.000 2.198) 2.198 3.499 ( 0.000 0.000 5.778) 5.778 3.606 ( 0.000 0.000 1.468) 1.468 3.672 ( 0.000 0.000 0.704) 0.704 3.689 ( 0.000 0.000 -0.445) 0.445 3.714 ( 0.000 0.000 -2.171) 2.171 3.747 ( 0.000 0.000 -2.075) 2.075 3.758 ( 0.000 0.000 -3.385) 3.385 3.775 ( 0.000 0.000 -0.014) 0.014 3.811 ( 0.000 0.000 1.306) 1.306 3.860 ( 0.000 0.000 -2.671) 2.671 3.964 ( 0.000 0.000 2.599) 2.599 3.981 ( 0.000 0.000 1.263) 1.263 3.986 ( 0.000 0.000 -2.354) 2.354 4.017 ( 0.000 0.000 0.921) 0.921 4.099 ( 0.000 0.000 -1.262) 1.262 4.114 ( 0.000 0.000 -1.137) 1.137 4.129 ( 0.000 0.000 -3.059) 3.059 4.257 ( 0.000 0.000 2.075) 2.075 4.277 ( 0.000 0.000 -1.099) 1.099 4.483 ( 0.000 0.000 -1.958) 1.958 4.513 ( 0.000 0.000 -4.788) 4.788 4.692 ( 0.000 0.000 -0.252) 0.252 4.719 ( 0.000 0.000 -0.572) 0.572 4.732 ( 0.000 0.000 -0.751) 0.751 4.755 ( 0.000 0.000 -1.068) 1.068 5.997 ( 0.000 0.000 0.366) 0.366 6.005 ( 0.000 0.000 0.604) 0.604 6.015 ( 0.000 0.000 0.131) 0.131 6.077 ( 0.000 0.000 -1.118) 1.118 6.557 ( 0.000 0.000 -0.425) 0.425 6.561 ( 0.000 0.000 -0.281) 0.281 6.590 ( 0.000 0.000 0.658) 0.658 6.594 ( 0.000 0.000 0.425) 0.425 6.777 ( 0.000 0.000 -0.588) 0.588 6.796 ( 0.000 0.000 1.615) 1.615 6.808 ( 0.000 0.000 -0.312) 0.312 6.967 ( 0.000 0.000 -3.157) 3.157 7.114 ( 0.000 0.000 0.423) 0.423 7.130 ( 0.000 0.000 -0.062) 0.062 7.347 ( 0.000 0.000 0.508) 0.508 7.362 ( 0.000 0.000 -0.144) 0.144 ======================= Grid point 16 (8/18) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.432 ( 9.987 0.000 8.951) 13.412 0.457 ( 10.143 0.000 10.255) 14.424 0.697 ( -10.769 0.000 5.852) 12.256 0.718 ( -11.888 0.000 6.090) 13.357 0.794 ( 17.013 0.000 7.524) 18.603 1.001 ( 1.233 0.000 1.327) 1.812 1.056 ( 3.043 0.000 1.506) 3.395 1.066 ( -0.730 0.000 0.913) 1.169 1.138 ( 3.353 0.000 -6.430) 7.252 1.177 ( -2.204 0.000 2.219) 3.127 1.210 ( -3.086 0.000 -4.181) 5.196 1.224 ( -5.220 0.000 0.163) 5.222 1.239 ( 0.363 0.000 4.931) 4.944 1.251 ( -0.638 0.000 4.744) 4.787 1.327 ( 1.439 0.000 0.453) 1.509 1.339 ( 0.806 0.000 2.021) 2.175 1.373 ( 4.569 0.000 0.247) 4.575 1.419 ( 3.295 0.000 -0.164) 3.299 1.427 ( 0.427 0.000 -0.112) 0.442 1.443 ( -0.969 0.000 -0.663) 1.175 1.471 ( -3.762 0.000 0.393) 3.782 1.488 ( -3.231 0.000 0.738) 3.314 1.556 ( 7.291 0.000 0.971) 7.356 1.677 ( -2.921 0.000 -1.770) 3.415 1.719 ( 1.958 0.000 1.396) 2.405 1.784 ( -2.633 0.000 -0.069) 2.634 1.864 ( -1.588 0.000 4.694) 4.955 1.872 ( 2.902 0.000 -0.743) 2.996 1.876 ( -1.489 0.000 4.234) 4.488 1.943 ( 0.539 0.000 -0.855) 1.010 1.961 ( -1.356 0.000 0.566) 1.470 1.996 ( -2.196 0.000 0.519) 2.257 2.026 ( 0.249 0.000 -1.864) 1.881 2.030 ( 1.151 0.000 -0.497) 1.254 2.072 ( -3.224 0.000 -0.854) 3.335 2.092 ( -2.770 0.000 -0.470) 2.810 2.115 ( 5.055 0.000 -0.912) 5.137 2.172 ( 0.351 0.000 0.382) 0.518 2.175 ( 2.659 0.000 -0.160) 2.664 2.186 ( -0.186 0.000 0.750) 0.773 2.191 ( 0.536 0.000 0.143) 0.554 2.213 ( -0.274 0.000 -1.765) 1.786 2.237 ( 0.159 0.000 -1.491) 1.499 2.250 ( -3.036 0.000 0.011) 3.036 2.266 ( -0.912 0.000 -1.246) 1.545 2.278 ( -2.850 0.000 -0.883) 2.984 2.333 ( -1.009 0.000 -3.091) 3.252 2.353 ( 1.070 0.000 1.581) 1.909 2.372 ( -1.553 0.000 -4.536) 4.794 2.385 ( -1.662 0.000 2.593) 3.080 2.397 ( 3.378 0.000 -1.227) 3.593 2.428 ( 0.267 0.000 -1.006) 1.040 2.532 ( 1.375 0.000 -1.862) 2.315 2.565 ( -2.188 0.000 -3.726) 4.321 2.586 ( 3.502 0.000 -2.428) 4.262 2.644 ( -1.497 0.000 0.930) 1.762 2.650 ( -1.919 0.000 -2.944) 3.514 2.683 ( -3.996 0.000 0.462) 4.023 2.731 ( -0.133 0.000 -0.119) 0.179 2.747 ( -0.900 0.000 -0.471) 1.016 2.787 ( 0.348 0.000 1.010) 1.068 2.799 ( -0.439 0.000 1.172) 1.251 2.852 ( 3.157 0.000 -2.566) 4.068 2.874 ( 1.333 0.000 0.596) 1.460 2.914 ( -1.929 0.000 -4.132) 4.560 2.922 ( -2.072 0.000 -0.182) 2.080 2.955 ( 2.252 0.000 0.802) 2.390 3.006 ( -1.426 0.000 -0.338) 1.465 3.062 ( 3.045 0.000 1.750) 3.512 3.083 ( -0.057 0.000 3.536) 3.536 3.091 ( -0.106 0.000 2.279) 2.282 3.097 ( -1.344 0.000 2.772) 3.080 3.101 ( -2.031 0.000 3.674) 4.198 3.128 ( -0.711 0.000 1.397) 1.568 3.306 ( 1.710 0.000 -1.075) 2.019 3.330 ( -0.576 0.000 -1.322) 1.442 3.352 ( 5.599 0.000 2.708) 6.220 3.461 ( -3.562 0.000 3.203) 4.790 3.482 ( 2.857 0.000 0.945) 3.009 3.538 ( 4.873 0.000 1.554) 5.115 3.561 ( -2.508 0.000 3.441) 4.258 3.634 ( -1.360 0.000 -0.293) 1.391 3.635 ( -3.247 0.000 0.922) 3.375 3.702 ( -4.969 0.000 2.473) 5.551 3.723 ( 1.737 0.000 -0.543) 1.820 3.764 ( -0.991 0.000 -1.023) 1.424 3.782 ( 2.019 0.000 -3.085) 3.687 3.832 ( 1.996 0.000 0.018) 1.996 3.834 ( -2.146 0.000 -2.738) 3.479 3.893 ( -3.670 0.000 2.060) 4.209 3.990 ( 0.738 0.000 1.150) 1.366 4.008 ( -0.718 0.000 0.979) 1.214 4.037 ( 3.563 0.000 -0.964) 3.691 4.102 ( 0.268 0.000 -1.232) 1.261 4.110 ( -0.327 0.000 -1.170) 1.215 4.116 ( -3.015 0.000 -1.494) 3.365 4.266 ( 5.153 0.000 -0.451) 5.172 4.400 ( -5.691 0.000 -2.904) 6.389 4.406 ( 5.999 0.000 -1.955) 6.310 4.503 ( -2.302 0.000 -3.118) 3.876 4.702 ( 0.734 0.000 -0.205) 0.762 4.720 ( -0.808 0.000 -0.432) 0.916 4.728 ( 0.917 0.000 -0.593) 1.092 4.750 ( -0.683 0.000 -0.980) 1.195 5.995 ( 0.213 0.000 0.456) 0.503 5.999 ( -0.123 0.000 0.573) 0.586 6.077 ( 1.347 0.000 -2.676) 2.996 6.082 ( 0.332 0.000 -1.553) 1.588 6.559 ( 0.780 0.000 -0.021) 0.780 6.579 ( 0.074 0.000 -0.385) 0.392 6.583 ( 0.665 0.000 -0.341) 0.748 6.617 ( -0.731 0.000 -2.051) 2.178 6.783 ( 0.243 0.000 0.803) 0.839 6.788 ( -0.056 0.000 0.470) 0.473 6.857 ( 3.141 0.000 -1.496) 3.479 6.921 ( -2.625 0.000 -2.012) 3.307 7.176 ( 4.666 0.000 0.556) 4.699 7.204 ( 4.342 0.000 -0.922) 4.439 7.288 ( -4.458 0.000 0.936) 4.555 7.304 ( -3.862 0.000 0.334) 3.876 ======================= Grid point 18 (9/18) ======================= q-point: ( 0.00 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.396 ( 0.000 8.715 8.422) 12.119 0.404 ( 0.000 7.997 8.999) 12.039 0.686 ( 0.000 13.873 10.242) 17.245 0.821 ( 0.000 0.668 4.911) 4.956 0.939 ( 0.000 -4.089 1.996) 4.550 1.003 ( 0.000 -0.941 0.610) 1.121 1.012 ( 0.000 -1.834 1.049) 2.113 1.028 ( 0.000 5.467 5.393) 7.679 1.077 ( 0.000 -0.941 -2.324) 2.507 1.159 ( 0.000 -2.212 1.474) 2.658 1.248 ( 0.000 -0.345 -1.188) 1.237 1.259 ( 0.000 0.758 2.242) 2.366 1.276 ( 0.000 -0.710 -0.561) 0.905 1.295 ( 0.000 -0.861 -1.912) 2.097 1.302 ( 0.000 2.663 3.433) 4.345 1.316 ( 0.000 0.849 2.350) 2.499 1.334 ( 0.000 -0.344 1.754) 1.788 1.349 ( 0.000 0.563 0.792) 0.972 1.377 ( 0.000 2.322 0.183) 2.329 1.462 ( 0.000 0.796 0.531) 0.957 1.481 ( 0.000 -0.089 2.060) 2.062 1.522 ( 0.000 2.035 0.503) 2.096 1.580 ( 0.000 0.652 -1.431) 1.573 1.674 ( 0.000 -3.749 -4.026) 5.501 1.718 ( 0.000 1.389 1.929) 2.377 1.770 ( 0.000 -3.547 -0.004) 3.547 1.829 ( 0.000 -1.250 0.857) 1.516 1.875 ( 0.000 -0.589 2.145) 2.224 1.885 ( 0.000 -1.952 1.065) 2.224 1.933 ( 0.000 0.487 -0.302) 0.573 1.968 ( 0.000 -0.246 0.086) 0.261 1.986 ( 0.000 -2.690 1.582) 3.121 2.034 ( 0.000 0.297 -1.037) 1.078 2.053 ( 0.000 0.835 -2.154) 2.310 2.093 ( 0.000 0.086 -2.695) 2.697 2.108 ( 0.000 1.176 -0.417) 1.247 2.129 ( 0.000 -0.374 1.579) 1.623 2.139 ( 0.000 -3.323 -2.386) 4.091 2.161 ( 0.000 -0.529 0.142) 0.547 2.198 ( 0.000 0.612 -1.334) 1.468 2.199 ( 0.000 1.465 -1.894) 2.394 2.212 ( 0.000 -1.976 0.581) 2.060 2.221 ( 0.000 0.976 0.569) 1.130 2.235 ( 0.000 1.577 0.268) 1.600 2.260 ( 0.000 -0.255 -1.771) 1.790 2.299 ( 0.000 -1.079 -2.806) 3.006 2.323 ( 0.000 -0.872 0.819) 1.196 2.324 ( 0.000 -0.484 -1.808) 1.872 2.368 ( 0.000 1.467 -0.230) 1.485 2.431 ( 0.000 1.928 2.161) 2.896 2.447 ( 0.000 -2.079 -0.733) 2.204 2.458 ( 0.000 0.670 -0.402) 0.781 2.481 ( 0.000 -2.024 -0.594) 2.110 2.539 ( 0.000 0.224 -1.957) 1.970 2.561 ( 0.000 -0.703 -2.416) 2.517 2.625 ( 0.000 -3.738 0.070) 3.739 2.716 ( 0.000 -1.180 -0.302) 1.218 2.720 ( 0.000 -1.096 0.799) 1.356 2.724 ( 0.000 1.208 -0.689) 1.391 2.785 ( 0.000 -0.625 1.532) 1.654 2.788 ( 0.000 0.623 -1.226) 1.375 2.793 ( 0.000 0.250 -1.640) 1.659 2.818 ( 0.000 2.001 -1.113) 2.290 2.894 ( 0.000 -0.969 -2.386) 2.575 2.938 ( 0.000 3.393 -1.992) 3.935 2.946 ( 0.000 0.240 0.942) 0.972 2.975 ( 0.000 2.373 0.113) 2.375 3.023 ( 0.000 0.580 -0.498) 0.765 3.029 ( 0.000 1.699 1.805) 2.479 3.074 ( 0.000 -0.999 2.740) 2.916 3.084 ( 0.000 -1.517 2.867) 3.244 3.111 ( 0.000 0.432 1.826) 1.877 3.122 ( 0.000 -0.353 2.538) 2.563 3.196 ( 0.000 3.152 2.940) 4.310 3.255 ( 0.000 -1.924 -1.193) 2.264 3.274 ( 0.000 0.717 2.701) 2.795 3.327 ( 0.000 -0.937 -0.088) 0.941 3.442 ( 0.000 -2.255 2.513) 3.377 3.489 ( 0.000 3.494 -1.179) 3.688 3.513 ( 0.000 1.564 4.567) 4.827 3.599 ( 0.000 -0.328 1.421) 1.459 3.629 ( 0.000 -2.828 -0.087) 2.829 3.682 ( 0.000 -1.005 0.027) 1.005 3.716 ( 0.000 -2.961 -0.638) 3.029 3.726 ( 0.000 -0.022 -2.438) 2.438 3.744 ( 0.000 -1.065 -3.322) 3.488 3.795 ( 0.000 1.745 0.536) 1.826 3.809 ( 0.000 0.213 0.512) 0.554 3.862 ( 0.000 -0.202 -1.850) 1.861 3.923 ( 0.000 -2.142 1.552) 2.645 3.930 ( 0.000 -3.172 0.752) 3.260 3.966 ( 0.000 -3.693 0.891) 3.799 4.015 ( 0.000 1.887 -2.708) 3.300 4.143 ( 0.000 3.014 -0.587) 3.071 4.173 ( 0.000 1.848 -7.369) 7.597 4.186 ( 0.000 4.130 -2.879) 5.034 4.256 ( 0.000 -0.164 2.440) 2.445 4.283 ( 0.000 0.551 -1.649) 1.739 4.529 ( 0.000 4.283 -3.515) 5.540 4.550 ( 0.000 3.238 -5.162) 6.093 4.690 ( 0.000 -0.147 -0.212) 0.258 4.711 ( 0.000 -0.701 -0.343) 0.781 4.727 ( 0.000 -0.517 -0.641) 0.823 4.747 ( 0.000 -0.815 -1.041) 1.322 6.000 ( 0.000 0.306 0.446) 0.541 6.009 ( 0.000 0.433 0.561) 0.708 6.014 ( 0.000 -0.089 0.173) 0.195 6.069 ( 0.000 -0.813 -0.938) 1.241 6.557 ( 0.000 -0.027 -0.362) 0.363 6.558 ( 0.000 -0.171 -0.108) 0.202 6.591 ( 0.000 0.092 0.675) 0.681 6.594 ( 0.000 0.019 0.492) 0.493 6.792 ( 0.000 1.329 -0.655) 1.482 6.795 ( 0.000 0.138 1.324) 1.331 6.805 ( 0.000 -0.269 -0.163) 0.314 6.939 ( 0.000 -2.464 -1.964) 3.151 7.114 ( 0.000 0.072 0.357) 0.364 7.128 ( 0.000 -0.206 -0.034) 0.209 7.338 ( 0.000 -1.530 1.623) 2.231 7.341 ( 0.000 -0.564 0.649) 0.860 ======================= Grid point 19 (10/18) ======================= q-point: ( 0.33 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( 7.816 6.553 6.597) 12.147 0.546 ( 7.564 7.041 6.162) 12.032 0.717 ( -7.443 2.504 4.611) 9.107 0.772 ( -9.044 3.986 2.031) 10.090 0.897 ( 11.723 9.245 6.168) 16.153 0.992 ( 1.955 -3.375 2.399) 4.579 1.013 ( 4.567 -3.604 1.210) 5.942 1.033 ( -2.268 -1.686 0.886) 2.961 1.116 ( -1.733 -2.566 0.033) 3.096 1.148 ( -3.205 -1.499 -0.683) 3.603 1.195 ( -0.819 1.281 -3.344) 3.673 1.256 ( -2.775 1.099 -2.209) 3.713 1.267 ( 0.620 2.209 2.919) 3.712 1.282 ( -0.615 2.073 3.108) 3.786 1.341 ( 1.853 0.523 1.278) 2.311 1.357 ( 3.141 0.897 0.149) 3.270 1.358 ( 3.393 -0.188 1.217) 3.609 1.417 ( 2.613 1.075 1.725) 3.311 1.449 ( 1.320 0.373 0.983) 1.688 1.455 ( -0.207 1.302 -0.015) 1.319 1.473 ( -2.555 -0.056 0.026) 2.556 1.485 ( -3.436 1.449 -0.020) 3.730 1.575 ( 4.244 0.531 -0.631) 4.323 1.656 ( -1.735 -3.061 -3.059) 4.663 1.728 ( 0.766 1.717 2.650) 3.249 1.756 ( -1.346 -1.810 1.651) 2.796 1.838 ( 1.523 -1.822 2.026) 3.121 1.869 ( -1.157 -0.606 3.889) 4.103 1.888 ( -0.397 0.718 2.825) 2.942 1.933 ( 0.771 -1.913 -0.497) 2.121 1.941 ( -1.759 -0.744 -0.048) 1.910 1.972 ( -0.851 -1.974 0.660) 2.248 2.041 ( 0.124 1.119 -0.921) 1.454 2.043 ( 1.009 1.110 -1.535) 2.146 2.079 ( -3.165 0.565 -0.074) 3.215 2.104 ( -2.477 0.501 -1.043) 2.734 2.121 ( 3.861 0.347 -1.465) 4.144 2.134 ( 0.049 -2.532 -0.011) 2.532 2.139 ( -0.175 -2.025 -1.398) 2.466 2.184 ( 1.959 -0.012 0.837) 2.130 2.206 ( 0.612 -1.099 0.384) 1.315 2.212 ( -0.724 1.094 0.101) 1.316 2.227 ( -1.187 -0.784 -1.780) 2.278 2.245 ( -1.864 -0.672 -1.170) 2.301 2.269 ( -0.834 0.438 -0.796) 1.233 2.291 ( -1.595 0.984 -0.054) 1.875 2.324 ( -0.674 -0.609 0.292) 0.954 2.363 ( 2.813 -0.642 -0.857) 3.010 2.384 ( -0.775 0.683 -0.216) 1.055 2.395 ( -0.317 1.712 -2.089) 2.720 2.407 ( -1.092 0.617 1.035) 1.626 2.426 ( 1.101 0.452 0.209) 1.209 2.512 ( 1.747 -1.653 -1.441) 2.804 2.544 ( -1.900 -1.683 -2.832) 3.803 2.578 ( 0.748 -2.852 -0.683) 3.026 2.603 ( -0.195 -0.420 -2.006) 2.058 2.654 ( -2.521 -0.971 0.308) 2.719 2.689 ( -2.902 1.483 -1.387) 3.542 2.731 ( 1.060 -0.619 -0.359) 1.279 2.758 ( -1.005 0.437 -0.046) 1.097 2.790 ( 0.024 -0.348 0.381) 0.516 2.805 ( -0.964 1.038 -0.504) 1.504 2.829 ( 2.052 -0.719 -2.456) 3.280 2.877 ( -1.741 -1.953 -3.339) 4.242 2.926 ( 0.628 3.266 0.001) 3.326 2.956 ( -1.235 2.131 0.473) 2.508 2.972 ( 1.644 0.762 1.304) 2.232 3.020 ( -1.595 0.729 0.172) 1.762 3.055 ( 1.840 0.396 2.074) 2.801 3.068 ( -0.497 -0.870 3.638) 3.774 3.084 ( 0.288 -0.528 2.081) 2.167 3.112 ( -0.350 0.248 1.438) 1.500 3.120 ( -0.449 2.567 1.024) 2.800 3.147 ( -0.860 1.543 2.056) 2.710 3.280 ( 1.338 -2.186 -0.862) 2.704 3.302 ( -0.656 -2.425 -0.907) 2.671 3.378 ( 5.437 2.015 2.444) 6.292 3.482 ( -3.255 1.713 1.670) 4.040 3.509 ( 2.818 0.413 -0.101) 2.850 3.523 ( 3.819 0.887 1.972) 4.389 3.572 ( -1.797 0.864 2.004) 2.827 3.605 ( -1.369 -1.596 1.948) 2.867 3.644 ( -1.925 0.386 -0.703) 2.085 3.704 ( -3.161 -0.381 2.254) 3.901 3.713 ( 0.930 -1.109 -0.806) 1.656 3.745 ( -0.648 -1.263 -0.693) 1.579 3.770 ( 1.078 -1.510 -2.361) 3.002 3.820 ( -2.719 -1.186 -1.288) 3.234 3.847 ( 1.320 1.117 -0.359) 1.766 3.884 ( -2.081 -0.632 1.296) 2.532 3.948 ( 0.875 -3.406 0.680) 3.582 3.967 ( -0.611 -3.412 0.828) 3.564 4.049 ( 3.010 1.175 -1.356) 3.504 4.098 ( -1.351 0.760 -0.664) 1.686 4.112 ( -1.951 -0.026 -2.544) 3.206 4.136 ( -3.888 0.681 -0.102) 3.948 4.314 ( 6.068 4.055 -1.500) 7.451 4.418 ( 6.309 0.917 -2.150) 6.728 4.449 ( -5.404 4.208 -3.293) 7.600 4.527 ( -3.033 2.042 -3.641) 5.160 4.700 ( 0.678 -0.189 -0.154) 0.721 4.716 ( -0.723 -0.406 -0.301) 0.882 4.722 ( 0.956 -0.611 -0.503) 1.241 4.743 ( -0.643 -0.700 -0.923) 1.325 6.002 ( 0.220 0.704 0.312) 0.801 6.005 ( 0.025 0.551 0.450) 0.712 6.065 ( 1.414 -1.103 -1.948) 2.648 6.073 ( 0.227 -0.914 -1.286) 1.594 6.561 ( 0.832 0.184 -0.035) 0.852 6.579 ( 1.275 -0.147 -0.687) 1.455 6.583 ( -0.590 0.127 0.160) 0.624 6.611 ( -0.567 -0.562 -1.376) 1.591 6.789 ( 0.234 0.517 0.894) 1.058 6.796 ( -0.060 0.942 -0.054) 0.945 6.847 ( 2.840 -0.927 -1.082) 3.177 6.905 ( -2.205 -1.538 -1.749) 3.207 7.174 ( 4.557 -0.101 0.558) 4.592 7.196 ( 4.434 -0.636 -0.505) 4.507 7.281 ( -4.129 -0.554 1.224) 4.342 7.296 ( -3.740 -0.671 0.464) 3.828 ======================= Grid point 21 (11/18) ======================= q-point: ( 0.00 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( 0.000 8.892 2.515) 9.241 0.603 ( 0.000 11.362 3.648) 11.933 0.715 ( 0.000 -4.771 -1.117) 4.900 0.806 ( 0.000 -9.137 2.588) 9.497 0.961 ( 0.000 -0.273 2.125) 2.143 0.979 ( 0.000 -1.845 -0.035) 1.846 1.063 ( 0.000 13.175 5.135) 14.140 1.074 ( 0.000 0.840 0.549) 1.004 1.092 ( 0.000 0.091 2.967) 2.968 1.166 ( 0.000 3.626 -0.116) 3.628 1.202 ( 0.000 -3.610 1.813) 4.040 1.255 ( 0.000 -2.238 -1.725) 2.825 1.258 ( 0.000 0.376 1.147) 1.207 1.283 ( 0.000 -1.509 0.438) 1.571 1.326 ( 0.000 0.163 1.274) 1.285 1.329 ( 0.000 -0.133 1.003) 1.011 1.371 ( 0.000 3.275 0.663) 3.341 1.411 ( 0.000 5.875 3.189) 6.685 1.422 ( 0.000 1.741 -0.356) 1.777 1.452 ( 0.000 -3.302 0.734) 3.382 1.465 ( 0.000 -0.607 0.460) 0.762 1.552 ( 0.000 -6.829 -1.078) 6.913 1.562 ( 0.000 1.984 -1.208) 2.323 1.587 ( 0.000 -1.228 -1.406) 1.867 1.716 ( 0.000 -1.083 2.561) 2.781 1.724 ( 0.000 -1.047 1.941) 2.206 1.828 ( 0.000 1.937 3.054) 3.617 1.863 ( 0.000 -0.839 2.637) 2.767 1.879 ( 0.000 1.007 2.705) 2.886 1.919 ( 0.000 -3.186 2.143) 3.839 1.942 ( 0.000 0.572 0.088) 0.579 1.964 ( 0.000 -1.145 0.190) 1.160 2.052 ( 0.000 1.835 -1.464) 2.348 2.061 ( 0.000 0.027 -3.033) 3.034 2.072 ( 0.000 -1.639 -2.925) 3.353 2.088 ( 0.000 -1.386 -1.449) 2.005 2.131 ( 0.000 0.455 -2.627) 2.666 2.133 ( 0.000 0.362 -1.473) 1.517 2.155 ( 0.000 0.112 1.106) 1.111 2.172 ( 0.000 -1.589 1.203) 1.993 2.216 ( 0.000 0.655 0.567) 0.866 2.218 ( 0.000 0.344 0.440) 0.558 2.237 ( 0.000 1.075 -2.037) 2.304 2.250 ( 0.000 -0.451 -1.643) 1.704 2.262 ( 0.000 0.900 -0.067) 0.903 2.281 ( 0.000 -1.034 -0.324) 1.084 2.311 ( 0.000 0.059 -0.567) 0.570 2.320 ( 0.000 -0.340 -0.585) 0.677 2.387 ( 0.000 0.755 -1.159) 1.383 2.408 ( 0.000 -1.598 -0.714) 1.751 2.451 ( 0.000 -0.554 1.447) 1.550 2.454 ( 0.000 -0.228 3.417) 3.424 2.484 ( 0.000 2.240 0.482) 2.291 2.524 ( 0.000 -1.707 0.226) 1.722 2.551 ( 0.000 0.030 -3.295) 3.295 2.567 ( 0.000 -1.813 -1.804) 2.557 2.703 ( 0.000 -0.135 0.037) 0.140 2.708 ( 0.000 -0.425 0.819) 0.922 2.746 ( 0.000 0.985 0.171) 1.000 2.767 ( 0.000 -1.134 1.714) 2.055 2.797 ( 0.000 0.211 -1.856) 1.868 2.798 ( 0.000 0.246 -1.278) 1.301 2.852 ( 0.000 1.418 -1.725) 2.233 2.875 ( 0.000 -1.105 -2.622) 2.846 2.960 ( 0.000 1.242 1.947) 2.309 2.971 ( 0.000 0.499 -0.478) 0.691 3.018 ( 0.000 0.869 1.861) 2.054 3.026 ( 0.000 -0.561 0.412) 0.696 3.041 ( 0.000 0.615 -0.407) 0.737 3.059 ( 0.000 -0.790 1.762) 1.931 3.082 ( 0.000 1.522 2.478) 2.908 3.109 ( 0.000 -1.066 2.154) 2.403 3.144 ( 0.000 2.688 -0.834) 2.815 3.203 ( 0.000 -3.157 -1.624) 3.550 3.252 ( 0.000 2.498 2.150) 3.295 3.286 ( 0.000 -0.708 1.393) 1.563 3.329 ( 0.000 2.020 3.273) 3.846 3.386 ( 0.000 -3.299 3.184) 4.585 3.549 ( 0.000 1.757 0.738) 1.906 3.568 ( 0.000 4.159 -1.764) 4.518 3.582 ( 0.000 -1.827 -0.614) 1.928 3.606 ( 0.000 1.064 1.591) 1.914 3.652 ( 0.000 -1.980 0.984) 2.211 3.654 ( 0.000 -3.240 -0.753) 3.326 3.713 ( 0.000 -0.783 -1.682) 1.855 3.716 ( 0.000 -1.295 -2.322) 2.659 3.826 ( 0.000 1.309 -0.116) 1.314 3.827 ( 0.000 1.747 0.714) 1.887 3.848 ( 0.000 -1.025 -1.100) 1.504 3.877 ( 0.000 -3.069 0.986) 3.224 3.902 ( 0.000 -0.371 0.680) 0.775 3.905 ( 0.000 -1.188 0.606) 1.334 4.071 ( 0.000 3.572 -4.689) 5.895 4.141 ( 0.000 -3.175 -7.346) 8.002 4.207 ( 0.000 2.393 1.903) 3.057 4.239 ( 0.000 -0.459 0.834) 0.952 4.260 ( 0.000 1.972 -1.170) 2.293 4.287 ( 0.000 -0.457 -2.393) 2.436 4.604 ( 0.000 2.562 -5.742) 6.287 4.609 ( 0.000 2.060 -6.045) 6.387 4.690 ( 0.000 0.178 -0.161) 0.240 4.697 ( 0.000 -0.593 -0.135) 0.608 4.716 ( 0.000 -0.372 -0.143) 0.398 4.726 ( 0.000 -1.236 -0.579) 1.365 6.006 ( 0.000 0.317 0.433) 0.537 6.011 ( 0.000 -0.208 0.293) 0.359 6.024 ( 0.000 1.115 0.110) 1.121 6.048 ( 0.000 -1.266 -0.471) 1.350 6.556 ( 0.000 -0.023 -0.224) 0.225 6.556 ( 0.000 -0.055 -0.097) 0.112 6.593 ( 0.000 0.084 0.683) 0.688 6.594 ( 0.000 -0.011 0.615) 0.616 6.795 ( 0.000 0.104 0.823) 0.830 6.799 ( 0.000 -0.290 0.248) 0.382 6.832 ( 0.000 2.548 -1.002) 2.738 6.886 ( 0.000 -2.867 -1.306) 3.150 7.117 ( 0.000 0.241 0.187) 0.305 7.123 ( 0.000 -0.299 0.050) 0.303 7.322 ( 0.000 -0.137 1.660) 1.666 7.328 ( 0.000 -0.620 1.064) 1.232 ======================= Grid point 22 (12/18) ======================= q-point: ( 0.33 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 4.088 8.993 3.491) 10.477 0.697 ( 5.427 8.019 2.243) 9.939 0.776 ( 0.470 0.009 -0.527) 0.706 0.818 ( -3.669 2.738 2.841) 5.388 0.867 ( 3.189 -8.141 1.060) 8.807 0.916 ( 0.838 -5.475 -0.429) 5.556 1.000 ( -5.978 0.165 3.328) 6.843 1.035 ( -4.815 -2.021 0.606) 5.257 1.123 ( 1.871 6.628 1.583) 7.067 1.178 ( -0.800 3.681 0.042) 3.767 1.207 ( 0.060 -1.290 -1.471) 1.958 1.245 ( -1.764 -2.060 -0.397) 2.741 1.308 ( 2.586 1.016 0.450) 2.815 1.315 ( 5.703 1.186 -0.683) 5.864 1.344 ( 0.234 1.443 -0.195) 1.475 1.362 ( 1.733 0.746 -0.119) 1.891 1.393 ( 1.961 2.160 0.600) 2.979 1.449 ( 2.378 2.451 2.623) 4.306 1.463 ( 1.240 -2.296 0.055) 2.610 1.473 ( 1.390 2.080 1.532) 2.933 1.488 ( -0.232 1.647 1.382) 2.162 1.509 ( -3.148 0.241 -0.981) 3.306 1.541 ( -0.472 -3.478 -1.580) 3.849 1.568 ( -1.089 -4.577 -0.489) 4.730 1.751 ( 2.427 1.030 3.145) 4.104 1.768 ( 2.714 0.709 2.322) 3.641 1.811 ( -0.478 0.675 3.248) 3.351 1.852 ( -1.529 -1.544 3.109) 3.793 1.895 ( 0.647 -0.061 1.552) 1.683 1.908 ( -2.524 -0.861 1.622) 3.122 1.914 ( -0.705 -0.679 0.858) 1.302 1.935 ( -0.358 -1.750 1.493) 2.328 2.059 ( -0.369 1.138 -1.041) 1.586 2.075 ( 1.271 1.676 -2.242) 3.074 2.085 ( -0.841 -1.421 -0.900) 1.881 2.088 ( -0.597 0.511 0.156) 0.801 2.097 ( -1.244 -1.016 -1.311) 2.074 2.114 ( 2.324 -1.271 -1.500) 3.044 2.153 ( -2.041 2.146 -0.478) 3.000 2.169 ( 0.590 -0.234 0.202) 0.667 2.185 ( 0.783 -1.553 -1.006) 2.010 2.204 ( -1.707 -1.816 -0.116) 2.495 2.225 ( -1.274 0.331 -0.133) 1.323 2.238 ( -2.232 0.005 0.166) 2.238 2.280 ( 0.603 0.623 -0.332) 0.928 2.293 ( 1.750 -0.645 -0.884) 2.064 2.328 ( -2.429 1.324 1.320) 3.065 2.352 ( 1.179 -0.586 -0.066) 1.318 2.383 ( 0.961 -0.441 -0.482) 1.162 2.391 ( 1.519 -0.743 1.296) 2.131 2.444 ( -0.823 2.074 1.397) 2.633 2.451 ( -1.712 1.486 0.435) 2.308 2.485 ( 2.254 -1.050 -0.655) 2.571 2.505 ( -0.278 -2.549 -0.199) 2.572 2.542 ( -1.132 0.223 -1.721) 2.072 2.571 ( -2.271 -2.223 -2.090) 3.803 2.672 ( 0.046 1.729 -0.514) 1.804 2.701 ( 0.506 -1.045 -0.363) 1.217 2.719 ( -1.855 0.770 -1.159) 2.319 2.745 ( -1.744 -1.439 -0.163) 2.266 2.798 ( 0.745 0.833 -1.246) 1.674 2.813 ( 1.097 -0.703 -1.856) 2.268 2.832 ( -1.582 1.087 -1.843) 2.661 2.851 ( -1.847 -0.920 -2.565) 3.292 2.970 ( 0.726 0.919 1.372) 1.804 2.972 ( 1.244 0.497 1.310) 1.873 2.995 ( -1.150 0.912 1.544) 2.131 3.015 ( -1.770 -1.044 1.464) 2.523 3.068 ( 1.220 1.236 1.570) 2.341 3.080 ( 1.366 0.700 1.512) 2.155 3.085 ( 0.098 0.761 1.522) 1.705 3.107 ( -0.356 -0.826 1.630) 1.862 3.170 ( 1.100 2.492 -0.493) 2.768 3.186 ( -1.023 2.375 0.250) 2.598 3.231 ( 0.436 -2.516 -0.576) 2.618 3.249 ( -1.455 -2.838 -0.439) 3.219 3.422 ( 5.131 2.473 2.099) 6.070 3.471 ( 4.574 -2.487 1.474) 5.411 3.516 ( -3.029 1.747 0.028) 3.496 3.552 ( -2.571 -1.908 -0.465) 3.235 3.593 ( 1.666 3.857 -0.864) 4.289 3.626 ( 2.002 2.351 2.276) 3.836 3.650 ( -1.362 0.401 -0.749) 1.605 3.679 ( 1.234 -1.835 -0.907) 2.390 3.685 ( 0.044 -1.045 0.399) 1.119 3.711 ( 0.357 -3.360 -0.775) 3.466 3.749 ( -3.382 0.778 1.824) 3.920 3.784 ( -3.707 -2.354 0.787) 4.462 3.868 ( 0.135 0.834 0.280) 0.890 3.879 ( -0.009 0.110 0.165) 0.199 3.895 ( -0.194 -1.424 0.309) 1.470 3.910 ( -0.449 -2.089 0.037) 2.137 4.076 ( 1.267 1.439 -2.222) 2.935 4.101 ( -1.261 -1.046 -3.013) 3.429 4.121 ( -3.040 1.250 0.051) 3.287 4.138 ( -3.929 -0.426 0.282) 3.962 4.389 ( 6.753 3.139 -2.317) 7.799 4.425 ( 6.847 -0.549 -2.448) 7.292 4.528 ( -5.319 3.231 -4.170) 7.492 4.557 ( -4.585 0.343 -4.471) 6.413 4.699 ( 0.640 0.177 -0.125) 0.675 4.708 ( 0.791 -0.679 -0.309) 1.087 4.711 ( -0.322 0.128 -0.091) 0.358 4.725 ( -0.448 -1.039 -0.588) 1.275 6.018 ( 0.612 0.961 0.016) 1.139 6.022 ( 0.184 1.188 -0.101) 1.206 6.041 ( 1.039 -1.205 -0.710) 1.742 6.050 ( 0.055 -1.359 -0.684) 1.522 6.566 ( 0.996 0.338 -0.117) 1.058 6.573 ( 1.249 -0.372 -0.350) 1.350 6.588 ( -0.668 0.433 0.108) 0.803 6.599 ( -0.509 -0.635 -0.348) 0.885 6.803 ( 0.946 0.972 0.346) 1.400 6.824 ( 0.628 0.535 -0.640) 1.045 6.826 ( 0.657 0.216 -0.346) 0.773 6.867 ( -1.466 -2.237 -1.243) 2.950 7.175 ( 4.394 0.248 0.429) 4.422 7.184 ( 4.416 -0.613 0.081) 4.459 7.275 ( -3.806 0.064 1.144) 3.975 7.283 ( -3.747 -0.647 0.761) 3.878 ======================= Grid point 30 (13/18) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( 0.000 0.000 10.766) 10.766 0.630 ( 0.000 0.000 13.035) 13.035 0.732 ( 0.000 0.000 0.960) 0.960 0.888 ( 0.000 0.000 -10.373) 10.373 1.000 ( 0.000 0.000 3.876) 3.876 1.029 ( 0.000 0.000 6.499) 6.499 1.031 ( 0.000 0.000 2.460) 2.460 1.057 ( 0.000 0.000 3.466) 3.466 1.107 ( 0.000 0.000 -0.308) 0.308 1.164 ( 0.000 0.000 -5.654) 5.654 1.218 ( 0.000 0.000 0.144) 0.144 1.223 ( 0.000 0.000 -1.165) 1.165 1.302 ( 0.000 0.000 -0.391) 0.391 1.306 ( 0.000 0.000 -0.690) 0.690 1.339 ( 0.000 0.000 0.213) 0.213 1.346 ( 0.000 0.000 -0.290) 0.290 1.374 ( 0.000 0.000 7.459) 7.459 1.409 ( 0.000 0.000 6.362) 6.362 1.424 ( 0.000 0.000 3.335) 3.335 1.477 ( 0.000 0.000 0.251) 0.251 1.504 ( 0.000 0.000 -1.158) 1.158 1.530 ( 0.000 0.000 1.161) 1.161 1.548 ( 0.000 0.000 -0.690) 0.690 1.563 ( 0.000 0.000 -7.849) 7.849 1.718 ( 0.000 0.000 -0.810) 0.810 1.740 ( 0.000 0.000 -3.345) 3.345 1.853 ( 0.000 0.000 3.923) 3.923 1.927 ( 0.000 0.000 1.864) 1.864 1.942 ( 0.000 0.000 1.391) 1.391 1.946 ( 0.000 0.000 1.472) 1.472 1.961 ( 0.000 0.000 -1.379) 1.379 1.974 ( 0.000 0.000 -5.095) 5.095 1.981 ( 0.000 0.000 -0.853) 0.853 2.037 ( 0.000 0.000 -4.312) 4.312 2.065 ( 0.000 0.000 1.594) 1.594 2.086 ( 0.000 0.000 0.847) 0.847 2.131 ( 0.000 0.000 -0.051) 0.051 2.163 ( 0.000 0.000 -0.554) 0.554 2.171 ( 0.000 0.000 1.982) 1.982 2.185 ( 0.000 0.000 0.277) 0.277 2.205 ( 0.000 0.000 0.024) 0.024 2.211 ( 0.000 0.000 -0.423) 0.423 2.214 ( 0.000 0.000 1.031) 1.031 2.240 ( 0.000 0.000 1.303) 1.303 2.241 ( 0.000 0.000 -0.853) 0.853 2.275 ( 0.000 0.000 -2.064) 2.064 2.288 ( 0.000 0.000 1.106) 1.106 2.317 ( 0.000 0.000 1.942) 1.942 2.392 ( 0.000 0.000 -3.720) 3.720 2.396 ( 0.000 0.000 -5.279) 5.279 2.398 ( 0.000 0.000 3.487) 3.487 2.472 ( 0.000 0.000 -3.130) 3.130 2.491 ( 0.000 0.000 -0.338) 0.338 2.495 ( 0.000 0.000 4.035) 4.035 2.513 ( 0.000 0.000 -2.318) 2.318 2.589 ( 0.000 0.000 -4.376) 4.376 2.720 ( 0.000 0.000 2.462) 2.462 2.735 ( 0.000 0.000 0.508) 0.508 2.748 ( 0.000 0.000 -0.728) 0.728 2.759 ( 0.000 0.000 -0.906) 0.906 2.765 ( 0.000 0.000 -0.403) 0.403 2.789 ( 0.000 0.000 0.303) 0.303 2.797 ( 0.000 0.000 -0.320) 0.320 2.819 ( 0.000 0.000 -5.133) 5.133 2.882 ( 0.000 0.000 0.768) 0.768 2.905 ( 0.000 0.000 -1.211) 1.211 2.980 ( 0.000 0.000 1.114) 1.114 3.004 ( 0.000 0.000 -1.013) 1.013 3.084 ( 0.000 0.000 3.768) 3.768 3.138 ( 0.000 0.000 -0.389) 0.389 3.175 ( 0.000 0.000 1.605) 1.605 3.180 ( 0.000 0.000 1.237) 1.237 3.185 ( 0.000 0.000 4.501) 4.501 3.223 ( 0.000 0.000 3.524) 3.524 3.246 ( 0.000 0.000 -1.455) 1.455 3.297 ( 0.000 0.000 -2.944) 2.944 3.336 ( 0.000 0.000 3.899) 3.899 3.414 ( 0.000 0.000 -2.860) 2.860 3.541 ( 0.000 0.000 4.648) 4.648 3.585 ( 0.000 0.000 2.629) 2.629 3.646 ( 0.000 0.000 -2.993) 2.993 3.646 ( 0.000 0.000 1.352) 1.352 3.657 ( 0.000 0.000 -5.455) 5.455 3.678 ( 0.000 0.000 -1.416) 1.416 3.708 ( 0.000 0.000 2.695) 2.695 3.745 ( 0.000 0.000 1.781) 1.781 3.770 ( 0.000 0.000 -0.512) 0.512 3.784 ( 0.000 0.000 -3.896) 3.896 3.856 ( 0.000 0.000 3.243) 3.243 3.933 ( 0.000 0.000 -2.722) 2.722 4.013 ( 0.000 0.000 1.444) 1.444 4.018 ( 0.000 0.000 1.986) 1.986 4.045 ( 0.000 0.000 1.569) 1.569 4.051 ( 0.000 0.000 -3.054) 3.054 4.062 ( 0.000 0.000 -1.988) 1.988 4.082 ( 0.000 0.000 -1.699) 1.699 4.276 ( 0.000 0.000 1.622) 1.622 4.310 ( 0.000 0.000 1.565) 1.565 4.398 ( 0.000 0.000 -3.735) 3.735 4.424 ( 0.000 0.000 -3.219) 3.219 4.690 ( 0.000 0.000 0.174) 0.174 4.702 ( 0.000 0.000 -0.840) 0.840 4.725 ( 0.000 0.000 0.055) 0.055 4.733 ( 0.000 0.000 -0.750) 0.750 6.006 ( 0.000 0.000 0.475) 0.475 6.014 ( 0.000 0.000 -0.225) 0.225 6.024 ( 0.000 0.000 1.036) 1.036 6.049 ( 0.000 0.000 -1.272) 1.272 6.552 ( 0.000 0.000 -0.014) 0.014 6.555 ( 0.000 0.000 -0.243) 0.243 6.603 ( 0.000 0.000 0.302) 0.302 6.603 ( 0.000 0.000 0.333) 0.333 6.772 ( 0.000 0.000 0.396) 0.396 6.792 ( 0.000 0.000 -1.079) 1.079 6.837 ( 0.000 0.000 2.110) 2.110 6.893 ( 0.000 0.000 -3.126) 3.126 7.123 ( 0.000 0.000 0.355) 0.355 7.128 ( 0.000 0.000 -0.120) 0.120 7.356 ( 0.000 0.000 0.299) 0.299 7.360 ( 0.000 0.000 -0.086) 0.086 ======================= Grid point 31 (14/18) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( 2.115 0.000 6.828) 7.148 0.702 ( 6.018 0.000 11.163) 12.682 0.721 ( -6.024 0.000 -3.042) 6.749 0.859 ( -5.859 0.000 3.181) 6.667 0.974 ( 4.672 0.000 7.171) 8.559 0.985 ( 1.520 0.000 -4.497) 4.747 1.051 ( -2.525 0.000 1.228) 2.808 1.081 ( 3.692 0.000 0.539) 3.732 1.082 ( -5.376 0.000 -6.931) 8.771 1.090 ( 3.034 0.000 0.279) 3.047 1.213 ( -2.038 0.000 1.123) 2.327 1.226 ( -2.986 0.000 -0.051) 2.986 1.329 ( 1.590 0.000 0.927) 1.840 1.338 ( 1.454 0.000 0.281) 1.481 1.366 ( -0.294 0.000 4.168) 4.179 1.388 ( 4.072 0.000 0.978) 4.188 1.405 ( -0.277 0.000 4.032) 4.041 1.409 ( 3.820 0.000 -0.777) 3.898 1.424 ( -0.569 0.000 0.992) 1.144 1.461 ( -1.131 0.000 3.760) 3.926 1.485 ( -3.670 0.000 0.726) 3.741 1.497 ( -3.235 0.000 -0.125) 3.237 1.549 ( 3.027 0.000 -2.984) 4.251 1.582 ( 0.311 0.000 -5.745) 5.753 1.742 ( 1.656 0.000 -0.200) 1.668 1.754 ( 0.670 0.000 -1.609) 1.743 1.887 ( 3.081 0.000 3.166) 4.418 1.928 ( 0.131 0.000 1.057) 1.066 1.939 ( -0.600 0.000 0.846) 1.037 1.958 ( 1.182 0.000 1.417) 1.845 1.959 ( -1.310 0.000 -1.662) 2.117 1.992 ( 2.253 0.000 -2.050) 3.046 2.034 ( 1.589 0.000 2.355) 2.841 2.043 ( -3.414 0.000 2.244) 4.086 2.067 ( -1.407 0.000 -0.437) 1.473 2.085 ( 6.022 0.000 -1.384) 6.179 2.101 ( -2.183 0.000 2.641) 3.426 2.165 ( 0.474 0.000 -0.863) 0.985 2.174 ( -0.949 0.000 -1.514) 1.787 2.177 ( -1.178 0.000 -2.018) 2.337 2.181 ( 0.201 0.000 0.901) 0.923 2.204 ( 1.115 0.000 -0.377) 1.177 2.227 ( -1.141 0.000 0.522) 1.255 2.231 ( 0.239 0.000 0.041) 0.242 2.250 ( -2.419 0.000 -1.393) 2.792 2.271 ( -1.092 0.000 -0.079) 1.095 2.286 ( 0.402 0.000 0.537) 0.671 2.311 ( 4.741 0.000 0.724) 4.796 2.389 ( -1.989 0.000 -0.591) 2.075 2.416 ( 0.397 0.000 -1.354) 1.411 2.416 ( 1.565 0.000 3.771) 4.083 2.444 ( -0.623 0.000 -3.695) 3.747 2.456 ( -1.793 0.000 3.268) 3.728 2.478 ( -3.809 0.000 -3.812) 5.389 2.517 ( 2.180 0.000 -3.085) 3.778 2.566 ( -1.905 0.000 -4.411) 4.804 2.680 ( -1.910 0.000 2.705) 3.312 2.694 ( -3.092 0.000 1.546) 3.457 2.737 ( 0.280 0.000 0.531) 0.600 2.744 ( -0.230 0.000 -0.062) 0.238 2.772 ( -0.061 0.000 -4.005) 4.005 2.793 ( -1.697 0.000 -5.640) 5.889 2.803 ( 0.890 0.000 0.515) 1.028 2.810 ( 0.279 0.000 -0.085) 0.292 2.891 ( 1.083 0.000 0.944) 1.437 2.912 ( 0.174 0.000 -0.800) 0.819 2.969 ( -0.333 0.000 0.703) 0.778 2.990 ( -1.306 0.000 -1.066) 1.686 3.100 ( 1.623 0.000 1.780) 2.409 3.125 ( -0.460 0.000 0.006) 0.460 3.147 ( -1.360 0.000 1.426) 1.970 3.155 ( -1.631 0.000 0.865) 1.846 3.178 ( -0.296 0.000 3.906) 3.917 3.186 ( -1.211 0.000 3.123) 3.350 3.278 ( 1.021 0.000 -1.241) 1.607 3.291 ( -0.372 0.000 -2.124) 2.156 3.420 ( 4.966 0.000 3.241) 5.930 3.477 ( 4.400 0.000 -1.606) 4.684 3.522 ( -4.250 0.000 2.831) 5.106 3.580 ( -4.470 0.000 -1.856) 4.840 3.594 ( 3.863 0.000 3.668) 5.327 3.665 ( 2.277 0.000 1.822) 2.916 3.675 ( -2.599 0.000 2.368) 3.516 3.693 ( 2.516 0.000 -4.247) 4.937 3.699 ( 1.785 0.000 -1.461) 2.307 3.735 ( -2.941 0.000 0.552) 2.992 3.743 ( -1.390 0.000 -0.457) 1.463 3.756 ( -2.403 0.000 -4.027) 4.690 3.887 ( 2.957 0.000 4.876) 5.703 3.964 ( -2.984 0.000 3.684) 4.741 3.998 ( 3.419 0.000 -3.108) 4.620 4.024 ( 0.524 0.000 1.853) 1.926 4.037 ( -0.572 0.000 1.626) 1.724 4.051 ( -0.687 0.000 -3.623) 3.688 4.067 ( 0.361 0.000 -1.887) 1.921 4.076 ( -0.413 0.000 -1.757) 1.805 4.283 ( 0.993 0.000 1.647) 1.923 4.328 ( -1.984 0.000 -2.907) 3.520 4.371 ( 1.965 0.000 -0.073) 1.966 4.422 ( -1.285 0.000 -3.805) 4.016 4.701 ( 0.782 0.000 0.171) 0.800 4.711 ( 0.669 0.000 -0.710) 0.976 4.718 ( -0.457 0.000 0.152) 0.482 4.729 ( -0.510 0.000 -0.788) 0.939 6.008 ( 0.261 0.000 0.694) 0.742 6.014 ( -0.207 0.000 0.555) 0.592 6.037 ( 0.789 0.000 -0.875) 1.179 6.048 ( -0.179 0.000 -1.349) 1.360 6.560 ( 0.829 0.000 0.150) 0.843 6.566 ( 0.907 0.000 -0.416) 0.998 6.587 ( -0.976 0.000 0.317) 1.027 6.595 ( -1.017 0.000 -0.463) 1.118 6.791 ( 1.229 0.000 0.591) 1.364 6.806 ( 0.407 0.000 0.095) 0.418 6.834 ( 0.442 0.000 -0.006) 0.442 6.866 ( -1.794 0.000 -2.403) 2.998 7.187 ( 4.869 0.000 0.440) 4.889 7.194 ( 4.865 0.000 -0.216) 4.870 7.302 ( -4.382 0.000 0.421) 4.402 7.307 ( -4.245 0.000 -0.039) 4.245 ======================= Grid point 33 (15/18) ======================= q-point: ( 0.00 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( 0.000 -0.340 6.540) 6.549 0.587 ( 0.000 0.268 5.916) 5.922 0.822 ( 0.000 0.014 2.836) 2.836 0.902 ( 0.000 0.165 -5.303) 5.305 0.975 ( 0.000 2.791 3.292) 4.316 1.005 ( 0.000 -2.886 0.627) 2.953 1.033 ( 0.000 2.698 6.428) 6.971 1.106 ( 0.000 -0.506 1.332) 1.425 1.110 ( 0.000 2.423 1.004) 2.622 1.158 ( 0.000 2.161 -4.497) 4.990 1.214 ( 0.000 -0.979 2.748) 2.917 1.251 ( 0.000 2.288 -1.334) 2.648 1.293 ( 0.000 -2.670 0.075) 2.671 1.301 ( 0.000 -2.198 0.314) 2.220 1.332 ( 0.000 1.842 0.330) 1.871 1.355 ( 0.000 1.341 -0.611) 1.474 1.393 ( 0.000 1.195 4.045) 4.218 1.413 ( 0.000 -0.848 2.393) 2.539 1.413 ( 0.000 0.284 4.990) 4.998 1.478 ( 0.000 0.078 0.374) 0.382 1.490 ( 0.000 -0.795 -1.484) 1.684 1.539 ( 0.000 0.764 0.982) 1.245 1.541 ( 0.000 -1.052 -3.883) 4.023 1.570 ( 0.000 -0.005 -3.226) 3.226 1.736 ( 0.000 1.595 -0.518) 1.677 1.741 ( 0.000 0.191 -1.443) 1.456 1.866 ( 0.000 1.181 3.510) 3.703 1.916 ( 0.000 -1.614 1.889) 2.485 1.921 ( 0.000 -0.522 1.775) 1.850 1.952 ( 0.000 0.408 1.179) 1.248 1.953 ( 0.000 -0.711 -2.088) 2.206 1.970 ( 0.000 -0.358 -2.982) 3.003 2.001 ( 0.000 1.546 -0.811) 1.746 2.041 ( 0.000 0.286 -3.199) 3.211 2.050 ( 0.000 -0.899 1.278) 1.563 2.073 ( 0.000 -0.808 -0.896) 1.206 2.124 ( 0.000 -1.016 0.581) 1.170 2.137 ( 0.000 -2.748 1.852) 3.314 2.163 ( 0.000 -0.265 0.382) 0.465 2.188 ( 0.000 1.775 -1.363) 2.238 2.197 ( 0.000 -0.146 0.280) 0.316 2.211 ( 0.000 -0.913 -2.151) 2.336 2.233 ( 0.000 0.315 1.069) 1.115 2.243 ( 0.000 -0.745 2.372) 2.486 2.257 ( 0.000 0.236 -0.480) 0.535 2.261 ( 0.000 1.546 0.663) 1.682 2.317 ( 0.000 1.552 -0.678) 1.694 2.325 ( 0.000 0.920 2.209) 2.393 2.385 ( 0.000 -0.871 -4.336) 4.422 2.387 ( 0.000 -0.408 -0.597) 0.723 2.414 ( 0.000 1.712 -0.264) 1.732 2.471 ( 0.000 -0.711 -2.650) 2.744 2.484 ( 0.000 0.100 -0.572) 0.581 2.493 ( 0.000 0.093 1.793) 1.796 2.519 ( 0.000 0.189 0.053) 0.196 2.588 ( 0.000 -0.669 -3.237) 3.306 2.714 ( 0.000 -0.597 0.592) 0.841 2.715 ( 0.000 -1.325 0.081) 1.327 2.726 ( 0.000 -0.695 0.712) 0.995 2.760 ( 0.000 0.013 -0.842) 0.843 2.768 ( 0.000 0.469 -0.395) 0.613 2.794 ( 0.000 -0.894 -1.360) 1.627 2.798 ( 0.000 0.564 -0.438) 0.714 2.812 ( 0.000 -0.120 -3.299) 3.301 2.929 ( 0.000 3.408 0.444) 3.436 2.946 ( 0.000 3.323 -0.904) 3.444 2.985 ( 0.000 0.906 0.776) 1.193 3.005 ( 0.000 0.385 -1.001) 1.073 3.082 ( 0.000 -0.465 2.984) 3.020 3.126 ( 0.000 -1.235 -0.155) 1.245 3.149 ( 0.000 -1.533 2.732) 3.132 3.168 ( 0.000 -0.841 1.068) 1.359 3.186 ( 0.000 -0.492 3.939) 3.970 3.235 ( 0.000 -1.301 -0.700) 1.477 3.252 ( 0.000 2.124 1.879) 2.836 3.296 ( 0.000 0.075 -2.005) 2.006 3.356 ( 0.000 1.978 3.845) 4.324 3.438 ( 0.000 2.248 -3.201) 3.912 3.521 ( 0.000 -1.831 4.501) 4.859 3.576 ( 0.000 -0.807 2.191) 2.334 3.623 ( 0.000 -2.218 -1.347) 2.595 3.634 ( 0.000 -2.129 -4.622) 5.088 3.644 ( 0.000 -0.205 0.432) 0.479 3.671 ( 0.000 -0.558 -1.495) 1.596 3.687 ( 0.000 -1.243 0.511) 1.344 3.715 ( 0.000 -2.202 -0.622) 2.288 3.799 ( 0.000 1.760 -0.087) 1.763 3.802 ( 0.000 1.167 -0.879) 1.461 3.869 ( 0.000 1.042 3.061) 3.234 3.936 ( 0.000 -0.457 -1.610) 1.674 3.949 ( 0.000 -3.215 0.810) 3.316 3.962 ( 0.000 -1.662 -0.898) 1.889 4.006 ( 0.000 -3.289 2.453) 4.103 4.061 ( 0.000 -1.825 -2.806) 3.347 4.120 ( 0.000 3.800 -1.958) 4.275 4.135 ( 0.000 3.906 -2.115) 4.441 4.290 ( 0.000 1.282 3.150) 3.401 4.329 ( 0.000 1.131 3.553) 3.729 4.416 ( 0.000 1.925 -5.677) 5.995 4.442 ( 0.000 1.618 -4.425) 4.712 4.688 ( 0.000 -0.166 0.117) 0.203 4.698 ( 0.000 -0.387 -0.711) 0.809 4.721 ( 0.000 -0.309 0.059) 0.314 4.728 ( 0.000 -0.497 -0.590) 0.772 6.009 ( 0.000 0.297 0.390) 0.490 6.015 ( 0.000 0.069 -0.126) 0.144 6.024 ( 0.000 0.032 0.862) 0.863 6.045 ( 0.000 -0.379 -1.074) 1.139 6.552 ( 0.000 0.039 -0.021) 0.044 6.554 ( 0.000 -0.032 -0.187) 0.190 6.604 ( 0.000 0.133 0.337) 0.363 6.605 ( 0.000 0.129 0.359) 0.382 6.781 ( 0.000 0.916 0.061) 0.918 6.794 ( 0.000 0.214 -0.798) 0.827 6.831 ( 0.000 -0.531 1.830) 1.906 6.880 ( 0.000 -1.292 -2.691) 2.985 7.122 ( 0.000 -0.054 0.321) 0.326 7.127 ( 0.000 -0.131 -0.089) 0.159 7.353 ( 0.000 -0.322 0.342) 0.470 7.354 ( 0.000 -0.482 0.220) 0.529 ======================= Grid point 34 (16/18) ======================= q-point: ( 0.33 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.632 ( 4.330 2.595 5.494) 7.461 0.678 ( 3.629 1.085 3.229) 4.977 0.800 ( -2.958 3.848 2.614) 5.513 0.838 ( -6.353 -0.747 4.841) 8.022 0.953 ( 3.843 -3.216 -3.672) 6.212 0.999 ( 0.783 -5.563 -3.610) 6.678 1.045 ( 2.598 5.350 4.026) 7.182 1.071 ( -2.867 1.568 1.011) 3.420 1.095 ( -2.354 -0.160 0.302) 2.379 1.128 ( 0.157 2.481 -0.724) 2.589 1.184 ( -2.691 -1.830 1.232) 3.479 1.213 ( -4.260 -0.096 -1.577) 4.543 1.338 ( 3.870 -1.936 2.281) 4.892 1.346 ( 3.449 -0.158 0.780) 3.540 1.356 ( 1.774 1.291 1.136) 2.471 1.378 ( -0.119 -0.316 2.916) 2.935 1.390 ( 1.623 -0.082 0.143) 1.632 1.427 ( -0.223 -0.054 -1.429) 1.448 1.448 ( 0.986 1.753 1.239) 2.362 1.470 ( -3.422 -0.564 -0.300) 3.481 1.485 ( -0.762 1.720 1.944) 2.705 1.510 ( -1.054 1.638 1.677) 2.570 1.546 ( 1.856 -0.856 -2.373) 3.131 1.578 ( 0.242 -0.962 -3.868) 3.994 1.760 ( 1.522 1.753 0.125) 2.325 1.763 ( 1.118 1.092 -0.248) 1.582 1.881 ( 1.304 -0.572 2.382) 2.775 1.922 ( -1.604 -1.720 -0.740) 2.466 1.931 ( 0.753 -0.109 1.435) 1.624 1.946 ( 1.735 -0.532 1.729) 2.507 1.951 ( -0.863 -0.631 0.066) 1.071 1.985 ( 1.511 -0.744 -1.282) 2.117 2.044 ( 0.767 0.694 2.065) 2.310 2.046 ( -2.032 0.402 1.828) 2.763 2.068 ( 0.651 -0.354 -0.805) 1.094 2.078 ( 1.817 -0.179 -1.038) 2.100 2.095 ( -0.492 -0.608 0.624) 1.001 2.127 ( -0.945 -1.091 -1.265) 1.919 2.152 ( 1.148 0.083 2.200) 2.483 2.189 ( 0.913 -0.244 0.072) 0.948 2.199 ( -0.113 -0.518 -0.989) 1.122 2.218 ( 1.202 0.267 -0.712) 1.422 2.234 ( -1.328 1.337 1.233) 2.252 2.238 ( -0.421 0.259 0.586) 0.767 2.265 ( 0.221 1.494 -0.061) 1.512 2.280 ( -3.101 -0.120 1.746) 3.561 2.300 ( 4.248 1.257 -3.847) 5.868 2.324 ( 1.129 1.285 0.006) 1.710 2.377 ( -2.797 -0.615 0.742) 2.958 2.417 ( 1.674 0.296 0.504) 1.773 2.424 ( 0.436 0.347 -1.556) 1.653 2.436 ( -0.103 -0.034 0.652) 0.661 2.469 ( -1.921 0.437 0.206) 1.981 2.478 ( -2.878 0.494 -2.009) 3.544 2.517 ( 1.377 -0.332 -2.912) 3.238 2.555 ( -2.222 -1.122 -2.997) 3.896 2.670 ( -2.149 -1.431 1.710) 3.097 2.681 ( -2.308 0.266 1.493) 2.762 2.728 ( 0.821 -1.801 -0.930) 2.187 2.754 ( -0.417 0.576 -0.635) 0.954 2.756 ( -0.360 0.416 -1.481) 1.580 2.768 ( -2.017 -1.867 -4.259) 5.068 2.802 ( -0.001 -0.749 -0.296) 0.805 2.805 ( -0.302 -0.227 -0.838) 0.919 2.934 ( 0.783 3.362 0.668) 3.516 2.951 ( -0.219 3.124 -0.704) 3.210 2.989 ( 0.817 1.769 0.541) 2.022 3.008 ( -0.269 1.505 -1.054) 1.857 3.097 ( 1.584 -0.330 1.970) 2.549 3.122 ( -0.055 -0.408 0.176) 0.448 3.137 ( -0.810 -0.939 2.085) 2.426 3.148 ( -1.612 -0.285 1.015) 1.927 3.177 ( -0.613 0.016 3.091) 3.151 3.192 ( -1.872 0.347 1.769) 2.598 3.260 ( 0.695 -1.613 -0.724) 1.900 3.274 ( -0.846 -1.521 -1.622) 2.379 3.435 ( 4.392 1.370 2.729) 5.349 3.487 ( 3.410 0.832 -1.667) 3.886 3.525 ( -3.501 0.243 2.149) 4.115 3.571 ( -3.611 -0.851 -1.497) 4.000 3.579 ( 3.579 -1.247 3.245) 4.990 3.646 ( -2.023 -1.768 1.628) 3.142 3.655 ( 1.607 -1.745 -1.602) 2.863 3.682 ( 2.152 -0.228 -1.228) 2.488 3.700 ( 0.727 -0.875 -1.559) 1.929 3.708 ( 0.794 -1.115 -1.382) 1.945 3.760 ( -2.581 1.362 0.668) 2.994 3.779 ( -2.580 1.061 -1.536) 3.185 3.890 ( 1.705 0.260 3.796) 4.169 3.930 ( -1.453 -2.332 2.422) 3.662 3.955 ( 0.781 -3.439 -0.772) 3.610 3.972 ( -0.306 -2.770 -1.335) 3.090 4.037 ( 3.070 0.166 0.885) 3.199 4.067 ( 1.090 -0.636 -1.553) 2.001 4.091 ( -1.908 2.478 0.390) 3.152 4.117 ( -1.801 2.439 -1.561) 3.411 4.308 ( 1.649 2.263 1.303) 3.088 4.360 ( -1.533 2.801 -3.462) 4.709 4.381 ( 1.592 0.836 -0.502) 1.867 4.434 ( -1.508 0.990 -4.262) 4.628 4.699 ( 0.760 -0.190 0.129) 0.794 4.707 ( 0.695 -0.373 -0.610) 0.997 4.715 ( -0.452 -0.266 0.155) 0.547 4.724 ( -0.471 -0.437 -0.665) 0.925 6.011 ( 0.246 0.356 0.527) 0.682 6.016 ( -0.108 0.213 0.441) 0.501 6.035 ( 0.671 -0.229 -0.679) 0.982 6.044 ( -0.161 -0.373 -1.130) 1.200 6.562 ( 0.897 0.139 0.127) 0.917 6.567 ( 0.993 0.048 -0.363) 1.058 6.588 ( -1.031 0.174 0.315) 1.092 6.595 ( -1.037 0.050 -0.354) 1.097 6.796 ( 0.942 0.485 0.338) 1.112 6.806 ( 0.394 0.058 0.095) 0.409 6.829 ( 0.424 -0.414 0.016) 0.593 6.857 ( -1.515 -0.868 -2.093) 2.726 7.186 ( 4.823 -0.140 0.425) 4.843 7.191 ( 4.825 -0.245 -0.128) 4.832 7.299 ( -4.337 -0.293 0.485) 4.374 7.303 ( -4.201 -0.364 0.087) 4.217 ======================= Grid point 36 (17/18) ======================= q-point: ( 0.00 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 0.000 2.884 1.085) 3.081 0.634 ( 0.000 4.051 -0.407) 4.071 0.750 ( 0.000 -3.013 3.791) 4.843 0.823 ( 0.000 -7.149 -1.771) 7.365 0.990 ( 0.000 1.199 1.634) 2.027 1.007 ( 0.000 -0.086 1.018) 1.021 1.116 ( 0.000 1.514 2.111) 2.598 1.148 ( 0.000 0.803 -0.527) 0.960 1.166 ( 0.000 1.343 3.161) 3.434 1.190 ( 0.000 6.362 4.025) 7.528 1.213 ( 0.000 -0.641 -1.354) 1.498 1.232 ( 0.000 0.066 0.302) 0.309 1.275 ( 0.000 -1.139 0.630) 1.301 1.288 ( 0.000 0.203 -0.440) 0.485 1.355 ( 0.000 -0.649 0.592) 0.878 1.356 ( 0.000 0.268 0.896) 0.935 1.406 ( 0.000 0.636 1.551) 1.676 1.419 ( 0.000 0.827 0.010) 0.827 1.428 ( 0.000 1.325 0.747) 1.521 1.458 ( 0.000 -2.805 0.114) 2.807 1.475 ( 0.000 -0.401 -0.547) 0.678 1.498 ( 0.000 -2.717 -3.613) 4.521 1.557 ( 0.000 0.879 0.351) 0.946 1.565 ( 0.000 -0.156 -0.636) 0.655 1.749 ( 0.000 0.580 0.796) 0.985 1.757 ( 0.000 0.123 0.486) 0.502 1.882 ( 0.000 0.923 2.501) 2.666 1.908 ( 0.000 -1.124 1.059) 1.544 1.921 ( 0.000 1.676 0.330) 1.708 1.940 ( 0.000 -0.453 -1.067) 1.159 1.954 ( 0.000 -0.203 0.669) 0.699 1.958 ( 0.000 -0.744 -0.364) 0.828 2.034 ( 0.000 1.673 -0.307) 1.701 2.049 ( 0.000 0.825 0.709) 1.088 2.053 ( 0.000 0.890 -2.645) 2.791 2.060 ( 0.000 -0.902 -1.107) 1.428 2.092 ( 0.000 -1.846 3.833) 4.254 2.094 ( 0.000 -1.701 1.524) 2.284 2.165 ( 0.000 0.351 -1.732) 1.768 2.182 ( 0.000 -1.497 -2.613) 3.012 2.200 ( 0.000 0.150 -0.340) 0.372 2.202 ( 0.000 -0.191 -1.105) 1.121 2.235 ( 0.000 0.189 1.522) 1.534 2.240 ( 0.000 -0.010 2.132) 2.132 2.269 ( 0.000 0.990 -0.462) 1.092 2.279 ( 0.000 0.257 -0.226) 0.342 2.338 ( 0.000 0.588 0.926) 1.097 2.342 ( 0.000 0.341 2.644) 2.665 2.373 ( 0.000 -0.212 -1.937) 1.948 2.377 ( 0.000 -0.518 0.614) 0.803 2.450 ( 0.000 1.309 -4.122) 4.325 2.458 ( 0.000 -0.229 -3.007) 3.015 2.492 ( 0.000 0.362 -0.154) 0.394 2.494 ( 0.000 -0.051 0.692) 0.694 2.525 ( 0.000 0.887 2.048) 2.232 2.556 ( 0.000 -2.134 -0.098) 2.136 2.702 ( 0.000 -0.000 0.067) 0.067 2.710 ( 0.000 -0.562 -0.083) 0.568 2.729 ( 0.000 1.317 -0.864) 1.575 2.760 ( 0.000 -0.199 -1.568) 1.581 2.763 ( 0.000 -1.484 -1.538) 2.137 2.769 ( 0.000 -0.406 -1.138) 1.208 2.811 ( 0.000 0.611 -0.960) 1.138 2.816 ( 0.000 0.115 -1.525) 1.529 2.985 ( 0.000 2.236 1.129) 2.504 2.996 ( 0.000 1.315 0.800) 1.540 3.020 ( 0.000 0.809 -0.564) 0.986 3.021 ( 0.000 1.821 -1.060) 2.107 3.066 ( 0.000 -0.333 2.015) 2.043 3.095 ( 0.000 -1.950 -0.027) 1.950 3.131 ( 0.000 -0.232 1.780) 1.795 3.144 ( 0.000 -1.356 0.719) 1.535 3.182 ( 0.000 0.292 2.947) 2.961 3.202 ( 0.000 -1.694 1.057) 1.997 3.287 ( 0.000 1.306 0.614) 1.443 3.299 ( 0.000 -0.037 -0.565) 0.566 3.405 ( 0.000 2.866 3.939) 4.872 3.457 ( 0.000 -2.038 2.550) 3.265 3.513 ( 0.000 2.765 -2.134) 3.493 3.563 ( 0.000 -0.243 1.056) 1.083 3.579 ( 0.000 -3.244 -4.355) 5.431 3.580 ( 0.000 -1.767 0.186) 1.777 3.645 ( 0.000 0.388 0.254) 0.463 3.659 ( 0.000 -0.827 -0.369) 0.905 3.669 ( 0.000 -0.391 -1.649) 1.695 3.678 ( 0.000 -1.359 -1.385) 1.941 3.820 ( 0.000 0.512 -0.195) 0.547 3.820 ( 0.000 0.454 -0.132) 0.473 3.891 ( 0.000 1.464 3.597) 3.883 3.914 ( 0.000 -0.621 0.472) 0.780 3.914 ( 0.000 -0.622 0.524) 0.813 3.935 ( 0.000 -2.933 2.283) 3.717 3.981 ( 0.000 1.562 -2.277) 2.761 4.019 ( 0.000 -2.221 -3.545) 4.183 4.176 ( 0.000 1.787 -2.800) 3.321 4.184 ( 0.000 1.042 -3.167) 3.334 4.318 ( 0.000 1.408 5.170) 5.358 4.337 ( 0.000 -0.376 5.256) 5.269 4.458 ( 0.000 1.735 -7.057) 7.267 4.469 ( 0.000 0.662 -6.362) 6.396 4.686 ( 0.000 0.007 -0.075) 0.075 4.690 ( 0.000 -0.374 -0.404) 0.551 4.716 ( 0.000 -0.167 0.057) 0.176 4.718 ( 0.000 -0.419 -0.182) 0.457 6.015 ( 0.000 0.242 0.277) 0.368 6.017 ( 0.000 0.043 0.125) 0.133 6.027 ( 0.000 0.295 0.248) 0.385 6.036 ( 0.000 -0.566 -0.548) 0.788 6.553 ( 0.000 0.043 -0.040) 0.059 6.554 ( 0.000 -0.037 -0.092) 0.099 6.607 ( 0.000 0.087 0.390) 0.400 6.607 ( 0.000 0.071 0.397) 0.403 6.801 ( 0.000 0.477 -0.095) 0.486 6.804 ( 0.000 0.946 -0.435) 1.041 6.822 ( 0.000 0.011 0.715) 0.715 6.848 ( 0.000 -1.848 -1.653) 2.479 7.122 ( 0.000 0.036 0.191) 0.194 7.124 ( 0.000 -0.140 0.021) 0.141 7.346 ( 0.000 -0.229 0.523) 0.571 7.347 ( 0.000 -0.232 0.470) 0.525 ======================= Grid point 37 (18/18) ======================= q-point: ( 0.33 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 1.97e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( 4.882 5.618 2.046) 7.719 0.739 ( 6.434 4.692 0.315) 7.969 0.799 ( 2.658 -2.512 3.283) 4.914 0.859 ( 3.406 -6.289 -0.843) 7.202 0.882 ( -6.301 1.918 1.391) 6.732 0.909 ( -0.233 -1.683 -0.847) 1.899 1.039 ( -7.863 -2.159 0.785) 8.191 1.052 ( -7.256 -2.796 -0.053) 7.776 1.166 ( -0.304 4.667 2.535) 5.319 1.195 ( -2.007 2.962 0.993) 3.713 1.199 ( 0.354 2.459 0.596) 2.555 1.228 ( -2.307 0.458 -1.779) 2.950 1.296 ( 3.875 -1.079 0.609) 4.068 1.324 ( 4.061 -2.171 -0.506) 4.632 1.359 ( -1.304 -0.452 1.523) 2.055 1.372 ( 0.486 -1.078 0.667) 1.358 1.402 ( 1.948 1.316 -0.257) 2.365 1.418 ( 2.011 -0.087 -2.413) 3.143 1.479 ( 1.513 1.600 0.701) 2.311 1.492 ( 0.185 1.051 0.206) 1.087 1.498 ( -1.467 -0.101 0.276) 1.496 1.516 ( 1.033 -1.701 -0.694) 2.107 1.535 ( -0.621 0.418 0.684) 1.014 1.546 ( -0.745 -1.496 -1.039) 1.967 1.791 ( 2.730 1.588 0.785) 3.254 1.799 ( 2.561 1.360 0.213) 2.908 1.868 ( -1.258 -0.184 1.662) 2.092 1.890 ( -2.446 -1.731 -0.205) 3.003 1.924 ( 1.399 0.055 1.672) 2.181 1.934 ( 0.304 -0.769 1.303) 1.544 1.950 ( -0.748 0.469 0.497) 1.013 1.965 ( 0.072 -1.064 0.050) 1.067 2.051 ( -0.345 0.435 0.635) 0.843 2.059 ( -0.214 0.416 -0.097) 0.478 2.064 ( -0.394 -0.006 -0.349) 0.526 2.072 ( 0.536 -0.943 -0.045) 1.086 2.098 ( 2.348 2.071 1.586) 3.510 2.137 ( 3.639 0.334 0.905) 3.764 2.150 ( 0.900 -0.667 0.753) 1.349 2.170 ( 0.252 -1.030 -0.168) 1.073 2.196 ( 0.655 0.558 0.737) 1.133 2.215 ( -1.071 -0.495 1.151) 1.648 2.239 ( -1.624 0.041 1.133) 1.980 2.247 ( 0.121 -0.628 1.303) 1.452 2.272 ( 0.505 0.279 -0.928) 1.092 2.281 ( 2.394 -0.044 0.360) 2.422 2.327 ( 0.699 1.244 -2.543) 2.916 2.338 ( -1.570 0.039 -1.632) 2.265 2.380 ( -0.624 0.920 1.772) 2.092 2.406 ( 2.021 -1.379 0.680) 2.539 2.445 ( -1.590 1.847 -2.795) 3.709 2.453 ( -0.458 1.126 -0.556) 1.337 2.472 ( -1.336 0.046 -0.706) 1.512 2.489 ( 0.336 -0.666 -2.344) 2.460 2.502 ( -1.903 -0.053 0.999) 2.150 2.524 ( -2.157 -1.743 -0.083) 2.775 2.667 ( -1.093 0.925 0.368) 1.479 2.689 ( -0.411 -0.707 -1.238) 1.484 2.696 ( -1.755 0.277 -0.027) 1.777 2.727 ( -2.337 -2.108 -1.911) 3.683 2.767 ( 0.110 0.648 -1.018) 1.212 2.770 ( 0.026 0.410 -1.009) 1.089 2.791 ( -0.938 -0.219 -1.337) 1.648 2.796 ( -1.169 -0.586 -1.761) 2.193 2.992 ( 0.821 2.328 0.964) 2.650 3.007 ( -0.341 2.183 -0.255) 2.224 3.014 ( 0.951 0.271 1.103) 1.481 3.029 ( -0.214 0.078 -0.294) 0.372 3.098 ( 2.112 0.657 1.305) 2.568 3.111 ( 1.158 -0.546 0.659) 1.440 3.126 ( -0.418 -0.080 1.491) 1.550 3.137 ( -0.578 -0.906 0.733) 1.301 3.184 ( -0.110 0.655 1.457) 1.602 3.196 ( -0.994 -0.109 0.369) 1.066 3.230 ( -1.789 -0.786 0.410) 1.997 3.243 ( -2.686 -1.489 -0.496) 3.111 3.465 ( 3.215 1.611 1.914) 4.074 3.492 ( 2.361 -0.793 0.118) 2.494 3.531 ( -2.485 0.491 1.157) 2.784 3.549 ( -2.278 -1.258 -0.116) 2.605 3.572 ( 3.066 1.094 -0.064) 3.256 3.609 ( 1.634 -2.239 -2.518) 3.744 3.631 ( -2.035 -0.024 -0.407) 2.076 3.653 ( -1.625 -1.948 -2.018) 3.242 3.696 ( 3.601 0.413 0.471) 3.655 3.702 ( 3.819 -0.226 -0.450) 3.852 3.781 ( -2.711 0.788 0.756) 2.923 3.789 ( -2.778 -0.009 -0.177) 2.784 3.894 ( -0.468 0.051 1.429) 1.504 3.902 ( -0.537 -0.194 1.621) 1.719 3.905 ( -0.175 -1.478 0.268) 1.512 3.922 ( -1.179 -2.020 0.313) 2.360 4.045 ( 4.206 0.521 0.037) 4.238 4.055 ( 3.393 -0.571 -0.764) 3.524 4.129 ( -3.325 1.400 0.444) 3.635 4.142 ( -3.303 0.188 -0.412) 3.334 4.356 ( 2.727 2.232 0.455) 3.553 4.383 ( 3.110 -0.433 -0.106) 3.142 4.420 ( -2.695 2.423 -4.774) 5.993 4.446 ( -2.133 -0.176 -4.932) 5.377 4.696 ( 0.739 -0.009 -0.039) 0.740 4.699 ( 0.747 -0.350 -0.345) 0.895 4.711 ( -0.435 -0.066 0.060) 0.444 4.715 ( -0.414 -0.436 -0.307) 0.676 6.020 ( 0.292 0.445 0.139) 0.550 6.022 ( 0.189 0.354 0.040) 0.404 6.030 ( 0.265 -0.254 -0.236) 0.437 6.035 ( -0.127 -0.564 -0.577) 0.816 6.565 ( 1.043 0.164 0.023) 1.056 6.567 ( 1.103 -0.048 -0.183) 1.119 6.592 ( -1.104 0.212 0.204) 1.143 6.595 ( -1.086 -0.078 -0.074) 1.091 6.809 ( 0.370 0.404 0.002) 0.548 6.810 ( 0.468 0.729 -0.324) 0.925 6.820 ( 0.161 -0.321 0.050) 0.362 6.836 ( -0.830 -1.264 -1.277) 1.979 7.184 ( 4.753 0.002 0.311) 4.763 7.186 ( 4.759 -0.224 0.082) 4.765 7.294 ( -4.240 -0.109 0.503) 4.271 7.296 ( -4.185 -0.283 0.321) 4.207 =================== 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 3/9000 10.0 50.808 61.853 40.337 0.000 0.000 -0.000 3/9000 20.0 10.276 11.481 6.869 0.000 0.000 -0.000 3/9000 30.0 4.457 4.866 2.915 0.000 0.000 -0.000 3/9000 40.0 2.708 2.912 1.770 0.000 0.000 -0.000 3/9000 50.0 1.935 2.057 1.269 0.000 0.000 -0.000 3/9000 60.0 1.511 1.592 0.994 0.000 0.000 -0.000 3/9000 70.0 1.245 1.302 0.821 0.000 0.000 -0.000 3/9000 80.0 1.062 1.104 0.701 0.000 0.000 -0.000 3/9000 90.0 0.929 0.960 0.613 0.000 0.000 -0.000 3/9000 100.0 0.827 0.850 0.545 0.000 0.000 -0.000 3/9000 110.0 0.746 0.764 0.492 0.000 0.000 -0.000 3/9000 120.0 0.680 0.694 0.448 0.000 0.000 -0.000 3/9000 130.0 0.626 0.636 0.412 0.000 0.000 -0.000 3/9000 140.0 0.580 0.588 0.381 0.000 0.000 -0.000 3/9000 150.0 0.540 0.546 0.355 0.000 0.000 -0.000 3/9000 160.0 0.506 0.510 0.332 0.000 0.000 -0.000 3/9000 170.0 0.476 0.479 0.312 0.000 0.000 -0.000 3/9000 180.0 0.449 0.451 0.294 0.000 0.000 -0.000 3/9000 190.0 0.426 0.426 0.278 0.000 0.000 -0.000 3/9000 200.0 0.405 0.404 0.264 0.000 0.000 -0.000 3/9000 210.0 0.385 0.385 0.251 0.000 0.000 -0.000 3/9000 220.0 0.368 0.367 0.240 0.000 0.000 -0.000 3/9000 230.0 0.352 0.350 0.229 0.000 0.000 -0.000 3/9000 240.0 0.338 0.335 0.220 0.000 0.000 -0.000 3/9000 250.0 0.324 0.322 0.211 0.000 0.000 -0.000 3/9000 260.0 0.312 0.309 0.202 0.000 0.000 -0.000 3/9000 270.0 0.301 0.297 0.195 0.000 0.000 -0.000 3/9000 280.0 0.290 0.287 0.188 0.000 0.000 -0.000 3/9000 290.0 0.280 0.277 0.181 0.000 0.000 -0.000 3/9000 300.0 0.271 0.267 0.175 0.000 0.000 -0.000 3/9000 310.0 0.262 0.259 0.170 0.000 0.000 -0.000 3/9000 320.0 0.254 0.250 0.164 0.000 0.000 -0.000 3/9000 330.0 0.247 0.243 0.159 0.000 0.000 -0.000 3/9000 340.0 0.240 0.236 0.155 0.000 0.000 -0.000 3/9000 350.0 0.233 0.229 0.150 0.000 0.000 -0.000 3/9000 360.0 0.227 0.222 0.146 0.000 0.000 -0.000 3/9000 370.0 0.221 0.216 0.142 0.000 0.000 -0.000 3/9000 380.0 0.215 0.211 0.138 0.000 0.000 -0.000 3/9000 390.0 0.210 0.205 0.135 0.000 0.000 -0.000 3/9000 400.0 0.204 0.200 0.131 0.000 0.000 -0.000 3/9000 410.0 0.200 0.195 0.128 0.000 0.000 -0.000 3/9000 420.0 0.195 0.190 0.125 0.000 0.000 -0.000 3/9000 430.0 0.190 0.186 0.122 0.000 0.000 -0.000 3/9000 440.0 0.186 0.182 0.119 0.000 0.000 -0.000 3/9000 450.0 0.182 0.178 0.117 0.000 0.000 -0.000 3/9000 460.0 0.178 0.174 0.114 0.000 0.000 -0.000 3/9000 470.0 0.175 0.170 0.112 0.000 0.000 -0.000 3/9000 480.0 0.171 0.167 0.109 0.000 0.000 -0.000 3/9000 490.0 0.168 0.163 0.107 0.000 0.000 -0.000 3/9000 500.0 0.164 0.160 0.105 0.000 0.000 -0.000 3/9000 510.0 0.161 0.157 0.103 0.000 0.000 -0.000 3/9000 520.0 0.158 0.154 0.101 0.000 0.000 -0.000 3/9000 530.0 0.155 0.151 0.099 0.000 0.000 -0.000 3/9000 540.0 0.152 0.148 0.097 0.000 0.000 -0.000 3/9000 550.0 0.150 0.145 0.096 0.000 0.000 -0.000 3/9000 560.0 0.147 0.143 0.094 0.000 0.000 -0.000 3/9000 570.0 0.145 0.140 0.092 0.000 0.000 -0.000 3/9000 580.0 0.142 0.138 0.091 0.000 0.000 -0.000 3/9000 590.0 0.140 0.135 0.089 0.000 0.000 -0.000 3/9000 600.0 0.137 0.133 0.088 0.000 0.000 -0.000 3/9000 610.0 0.135 0.131 0.086 0.000 0.000 -0.000 3/9000 620.0 0.133 0.129 0.085 0.000 0.000 -0.000 3/9000 630.0 0.131 0.127 0.083 0.000 0.000 -0.000 3/9000 640.0 0.129 0.125 0.082 0.000 0.000 -0.000 3/9000 650.0 0.127 0.123 0.081 0.000 0.000 -0.000 3/9000 660.0 0.125 0.121 0.080 0.000 0.000 -0.000 3/9000 670.0 0.123 0.119 0.078 0.000 0.000 -0.000 3/9000 680.0 0.122 0.117 0.077 0.000 0.000 -0.000 3/9000 690.0 0.120 0.116 0.076 0.000 0.000 -0.000 3/9000 700.0 0.118 0.114 0.075 0.000 0.000 -0.000 3/9000 710.0 0.117 0.112 0.074 0.000 0.000 -0.000 3/9000 720.0 0.115 0.111 0.073 0.000 0.000 -0.000 3/9000 730.0 0.113 0.109 0.072 0.000 0.000 -0.000 3/9000 740.0 0.112 0.108 0.071 0.000 0.000 -0.000 3/9000 750.0 0.110 0.106 0.070 0.000 0.000 -0.000 3/9000 760.0 0.109 0.105 0.069 0.000 0.000 -0.000 3/9000 770.0 0.108 0.104 0.068 0.000 0.000 -0.000 3/9000 780.0 0.106 0.102 0.067 0.000 0.000 -0.000 3/9000 790.0 0.105 0.101 0.067 0.000 0.000 -0.000 3/9000 800.0 0.104 0.100 0.066 0.000 0.000 -0.000 3/9000 810.0 0.102 0.099 0.065 0.000 0.000 -0.000 3/9000 820.0 0.101 0.097 0.064 0.000 0.000 -0.000 3/9000 830.0 0.100 0.096 0.063 0.000 0.000 -0.000 3/9000 840.0 0.099 0.095 0.063 0.000 0.000 -0.000 3/9000 850.0 0.098 0.094 0.062 0.000 0.000 -0.000 3/9000 860.0 0.097 0.093 0.061 0.000 0.000 -0.000 3/9000 870.0 0.095 0.092 0.060 0.000 0.000 -0.000 3/9000 880.0 0.094 0.091 0.060 0.000 0.000 -0.000 3/9000 890.0 0.093 0.090 0.059 0.000 0.000 -0.000 3/9000 900.0 0.092 0.089 0.058 0.000 0.000 -0.000 3/9000 910.0 0.091 0.088 0.058 0.000 0.000 -0.000 3/9000 920.0 0.090 0.087 0.057 0.000 0.000 -0.000 3/9000 930.0 0.089 0.086 0.057 0.000 0.000 -0.000 3/9000 940.0 0.089 0.085 0.056 0.000 0.000 -0.000 3/9000 950.0 0.088 0.084 0.055 0.000 0.000 -0.000 3/9000 960.0 0.087 0.083 0.055 0.000 0.000 -0.000 3/9000 970.0 0.086 0.082 0.054 0.000 0.000 -0.000 3/9000 980.0 0.085 0.081 0.054 0.000 0.000 -0.000 3/9000 990.0 0.084 0.081 0.053 0.000 0.000 -0.000 3/9000 1000.0 0.083 0.080 0.053 0.000 0.000 -0.000 3/9000 Thermal conductivity related properties were written into "kappa-m355.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:37:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|