----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 01:28:19]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.745854800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.622871849999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.654159459999999 Atomic positions (fractional): *1 Ca 0.33551184902302 0.99958736281491 0.70431711837388 40.078 2 Ca 0.66448815097698 0.99958736281491 0.79568288162612 40.078 *3 Ca 0.66378195831892 0.00644988346479 0.51256783273557 40.078 4 Ca 0.33621804168108 0.00644988346479 0.98743216726443 40.078 5 Ca 0.16378195831892 0.49355011653521 0.48743216726443 40.078 6 Ca 0.83621804168108 0.49355011653521 0.01256783273557 40.078 7 Ca 0.83551184902302 0.50041263718509 0.29568288162612 40.078 8 Ca 0.16448815097698 0.50041263718509 0.20431711837388 40.078 9 Ca 0.83551184902302 0.49958736281491 0.79568288162612 40.078 10 Ca 0.16448815097698 0.49958736281491 0.70431711837388 40.078 11 Ca 0.16378195831892 0.50644988346479 0.98743216726443 40.078 12 Ca 0.83621804168108 0.50644988346479 0.51256783273557 40.078 13 Ca 0.33621804168108 0.99355011653521 0.48743216726443 40.078 14 Ca 0.66378195831892 0.99355011653521 0.01256783273557 40.078 15 Ca 0.66448815097698 0.00041263718510 0.29568288162612 40.078 16 Ca 0.33551184902302 0.00041263718510 0.20431711837388 40.078 *17 Ta 0.00307563648872 0.99758205283492 0.85371401871917 180.948 18 Ta 0.99692436351128 0.99758205283492 0.64628598128083 180.948 19 Ta 0.49692436351128 0.50241794716508 0.35371401871917 180.948 20 Ta 0.50307563648872 0.50241794716508 0.14628598128083 180.948 21 Ta 0.50307563648872 0.49758205283492 0.64628598128083 180.948 22 Ta 0.49692436351128 0.49758205283492 0.85371401871917 180.948 23 Ta 0.00307563648872 0.00241794716508 0.35371401871917 180.948 24 Ta 0.99692436351128 0.00241794716508 0.14628598128083 180.948 *25 O 0.13163247522915 0.13176148182398 0.25381603852865 15.999 26 O 0.86836752477085 0.13176148182398 0.24618396147134 15.999 *27 O 0.85378467377252 0.14401195626444 0.58166175757030 15.999 28 O 0.14621532622748 0.14401195626444 0.91833824242970 15.999 *29 O 0.48506724332728 0.18625543210380 0.59263481502162 15.999 30 O 0.51493275667272 0.18625543210380 0.90736518497838 15.999 *31 O 0.15970632111089 0.16202395847727 0.59821482996319 15.999 32 O 0.84029367888911 0.16202395847727 0.90178517003681 15.999 *33 O 0.50000000000000 0.24297382692389 0.25000000000000 15.999 34 O 0.00000000000000 0.25702617307611 0.75000000000000 15.999 35 O 0.34029367888911 0.33797604152273 0.09821482996319 15.999 36 O 0.65970632111089 0.33797604152273 0.40178517003681 15.999 37 O 0.98506724332728 0.31374456789620 0.40736518497838 15.999 38 O 0.01493275667272 0.31374456789620 0.09263481502162 15.999 39 O 0.35378467377252 0.35598804373556 0.41833824242970 15.999 40 O 0.64621532622748 0.35598804373556 0.08166175757030 15.999 41 O 0.36836752477085 0.36823851817602 0.75381603852865 15.999 42 O 0.63163247522915 0.36823851817602 0.74618396147135 15.999 43 O 0.63163247522915 0.63176148182397 0.24618396147134 15.999 44 O 0.36836752477085 0.63176148182397 0.25381603852865 15.999 45 O 0.64621532622748 0.64401195626444 0.58166175757030 15.999 46 O 0.35378467377252 0.64401195626444 0.91833824242970 15.999 47 O 0.01493275667272 0.68625543210380 0.59263481502162 15.999 48 O 0.98506724332728 0.68625543210380 0.90736518497838 15.999 49 O 0.34029367888911 0.66202395847727 0.59821482996319 15.999 50 O 0.65970632111089 0.66202395847727 0.90178517003681 15.999 51 O 0.00000000000000 0.74297382692389 0.25000000000000 15.999 52 O 0.50000000000000 0.75702617307611 0.75000000000000 15.999 53 O 0.15970632111089 0.83797604152273 0.09821482996319 15.999 54 O 0.84029367888911 0.83797604152273 0.40178517003681 15.999 55 O 0.48506724332728 0.81374456789620 0.09263481502162 15.999 56 O 0.51493275667272 0.81374456789620 0.40736518497838 15.999 57 O 0.14621532622748 0.85598804373556 0.41833824242970 15.999 58 O 0.85378467377252 0.85598804373556 0.08166175757030 15.999 59 O 0.13163247522915 0.86823851817603 0.75381603852865 15.999 60 O 0.86836752477085 0.86823851817603 0.74618396147135 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.745854800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.622871849999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.654159459999999 Atomic positions (fractional): *1 Ca 0.33551184902302 0.99958736281491 0.70431711837388 40.078 > 1 2 Ca 0.66448815097698 0.99958736281491 0.79568288162612 40.078 > 2 *3 Ca 0.66378195831892 0.00644988346479 0.51256783273557 40.078 > 3 4 Ca 0.33621804168108 0.00644988346479 0.98743216726443 40.078 > 4 5 Ca 0.16378195831892 0.49355011653521 0.48743216726443 40.078 > 5 6 Ca 0.83621804168108 0.49355011653521 0.01256783273557 40.078 > 6 7 Ca 0.83551184902302 0.50041263718509 0.29568288162612 40.078 > 7 8 Ca 0.16448815097698 0.50041263718509 0.20431711837388 40.078 > 8 9 Ca 0.83551184902302 0.49958736281491 0.79568288162612 40.078 > 9 10 Ca 0.16448815097698 0.49958736281491 0.70431711837388 40.078 > 10 11 Ca 0.16378195831892 0.50644988346479 0.98743216726443 40.078 > 11 12 Ca 0.83621804168108 0.50644988346479 0.51256783273557 40.078 > 12 13 Ca 0.33621804168108 0.99355011653521 0.48743216726443 40.078 > 13 14 Ca 0.66378195831892 0.99355011653521 0.01256783273557 40.078 > 14 15 Ca 0.66448815097698 0.00041263718510 0.29568288162612 40.078 > 15 16 Ca 0.33551184902302 0.00041263718510 0.20431711837388 40.078 > 16 *17 Ta 0.00307563648872 0.99758205283492 0.85371401871917 180.948 > 17 18 Ta 0.99692436351128 0.99758205283492 0.64628598128083 180.948 > 18 19 Ta 0.49692436351128 0.50241794716508 0.35371401871917 180.948 > 19 20 Ta 0.50307563648872 0.50241794716508 0.14628598128083 180.948 > 20 21 Ta 0.50307563648872 0.49758205283492 0.64628598128083 180.948 > 21 22 Ta 0.49692436351128 0.49758205283492 0.85371401871917 180.948 > 22 23 Ta 0.00307563648872 0.00241794716508 0.35371401871917 180.948 > 23 24 Ta 0.99692436351128 0.00241794716508 0.14628598128083 180.948 > 24 *25 O 0.13163247522915 0.13176148182398 0.25381603852865 15.999 > 25 26 O 0.86836752477085 0.13176148182398 0.24618396147134 15.999 > 26 *27 O 0.85378467377252 0.14401195626444 0.58166175757030 15.999 > 27 28 O 0.14621532622748 0.14401195626444 0.91833824242970 15.999 > 28 *29 O 0.48506724332728 0.18625543210380 0.59263481502162 15.999 > 29 30 O 0.51493275667272 0.18625543210380 0.90736518497838 15.999 > 30 *31 O 0.15970632111089 0.16202395847727 0.59821482996319 15.999 > 31 32 O 0.84029367888911 0.16202395847727 0.90178517003681 15.999 > 32 *33 O 0.50000000000000 0.24297382692389 0.25000000000000 15.999 > 33 34 O 0.00000000000000 0.25702617307611 0.75000000000000 15.999 > 34 35 O 0.34029367888911 0.33797604152273 0.09821482996319 15.999 > 35 36 O 0.65970632111089 0.33797604152273 0.40178517003681 15.999 > 36 37 O 0.98506724332728 0.31374456789620 0.40736518497838 15.999 > 37 38 O 0.01493275667272 0.31374456789620 0.09263481502162 15.999 > 38 39 O 0.35378467377252 0.35598804373556 0.41833824242970 15.999 > 39 40 O 0.64621532622748 0.35598804373556 0.08166175757030 15.999 > 40 41 O 0.36836752477085 0.36823851817602 0.75381603852865 15.999 > 41 42 O 0.63163247522915 0.36823851817602 0.74618396147135 15.999 > 42 43 O 0.63163247522915 0.63176148182397 0.24618396147134 15.999 > 43 44 O 0.36836752477085 0.63176148182397 0.25381603852865 15.999 > 44 45 O 0.64621532622748 0.64401195626444 0.58166175757030 15.999 > 45 46 O 0.35378467377252 0.64401195626444 0.91833824242970 15.999 > 46 47 O 0.01493275667272 0.68625543210380 0.59263481502162 15.999 > 47 48 O 0.98506724332728 0.68625543210380 0.90736518497838 15.999 > 48 49 O 0.34029367888911 0.66202395847727 0.59821482996319 15.999 > 49 50 O 0.65970632111089 0.66202395847727 0.90178517003681 15.999 > 50 51 O 0.00000000000000 0.74297382692389 0.25000000000000 15.999 > 51 52 O 0.50000000000000 0.75702617307611 0.75000000000000 15.999 > 52 53 O 0.15970632111089 0.83797604152273 0.09821482996319 15.999 > 53 54 O 0.84029367888911 0.83797604152273 0.40178517003681 15.999 > 54 55 O 0.48506724332728 0.81374456789620 0.09263481502162 15.999 > 55 56 O 0.51493275667272 0.81374456789620 0.40736518497838 15.999 > 56 57 O 0.14621532622748 0.85598804373556 0.41833824242970 15.999 > 57 58 O 0.85378467377252 0.85598804373556 0.08166175757030 15.999 > 58 59 O 0.13163247522915 0.86823851817603 0.75381603852865 15.999 > 59 60 O 0.86836752477085 0.86823851817603 0.74618396147135 15.999 > 60 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.745854800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.245743699999998 0.000000000000000 c 0.000000000000000 0.000000000000000 14.654159459999999 Atomic positions (fractional): *1 Ca 0.33551184902302 0.49979368140745 0.70431711837388 40.078 > 1 2 Ca 0.33551184902302 0.99979368140745 0.70431711837388 40.078 > 1 3 Ca 0.66448815097698 0.49979368140745 0.79568288162612 40.078 > 2 4 Ca 0.66448815097698 0.99979368140745 0.79568288162612 40.078 > 2 *5 Ca 0.66378195831892 0.00322494173239 0.51256783273557 40.078 > 3 6 Ca 0.66378195831892 0.50322494173239 0.51256783273557 40.078 > 3 7 Ca 0.33621804168108 0.00322494173239 0.98743216726443 40.078 > 4 8 Ca 0.33621804168108 0.50322494173239 0.98743216726443 40.078 > 4 9 Ca 0.16378195831892 0.24677505826761 0.48743216726443 40.078 > 5 10 Ca 0.16378195831892 0.74677505826761 0.48743216726443 40.078 > 5 11 Ca 0.83621804168108 0.24677505826761 0.01256783273557 40.078 > 6 12 Ca 0.83621804168108 0.74677505826761 0.01256783273557 40.078 > 6 13 Ca 0.83551184902302 0.25020631859255 0.29568288162612 40.078 > 7 14 Ca 0.83551184902302 0.75020631859255 0.29568288162612 40.078 > 7 15 Ca 0.16448815097698 0.25020631859255 0.20431711837388 40.078 > 8 16 Ca 0.16448815097698 0.75020631859255 0.20431711837388 40.078 > 8 17 Ca 0.83551184902302 0.24979368140745 0.79568288162612 40.078 > 9 18 Ca 0.83551184902302 0.74979368140745 0.79568288162612 40.078 > 9 19 Ca 0.16448815097698 0.24979368140745 0.70431711837388 40.078 > 10 20 Ca 0.16448815097698 0.74979368140745 0.70431711837388 40.078 > 10 21 Ca 0.16378195831892 0.25322494173239 0.98743216726443 40.078 > 11 22 Ca 0.16378195831892 0.75322494173239 0.98743216726443 40.078 > 11 23 Ca 0.83621804168108 0.25322494173239 0.51256783273557 40.078 > 12 24 Ca 0.83621804168108 0.75322494173239 0.51256783273557 40.078 > 12 25 Ca 0.33621804168108 0.49677505826761 0.48743216726443 40.078 > 13 26 Ca 0.33621804168108 0.99677505826761 0.48743216726443 40.078 > 13 27 Ca 0.66378195831892 0.49677505826761 0.01256783273557 40.078 > 14 28 Ca 0.66378195831892 0.99677505826761 0.01256783273557 40.078 > 14 29 Ca 0.66448815097698 0.00020631859255 0.29568288162612 40.078 > 15 30 Ca 0.66448815097698 0.50020631859255 0.29568288162612 40.078 > 15 31 Ca 0.33551184902302 0.00020631859255 0.20431711837388 40.078 > 16 32 Ca 0.33551184902302 0.50020631859255 0.20431711837388 40.078 > 16 *33 Ta 0.00307563648872 0.49879102641746 0.85371401871917 180.948 > 17 34 Ta 0.00307563648872 0.99879102641746 0.85371401871917 180.948 > 17 35 Ta 0.99692436351128 0.49879102641746 0.64628598128083 180.948 > 18 36 Ta 0.99692436351128 0.99879102641746 0.64628598128083 180.948 > 18 37 Ta 0.49692436351128 0.25120897358254 0.35371401871917 180.948 > 19 38 Ta 0.49692436351128 0.75120897358254 0.35371401871917 180.948 > 19 39 Ta 0.50307563648872 0.25120897358254 0.14628598128083 180.948 > 20 40 Ta 0.50307563648872 0.75120897358254 0.14628598128083 180.948 > 20 41 Ta 0.50307563648872 0.24879102641746 0.64628598128083 180.948 > 21 42 Ta 0.50307563648872 0.74879102641746 0.64628598128083 180.948 > 21 43 Ta 0.49692436351128 0.24879102641746 0.85371401871917 180.948 > 22 44 Ta 0.49692436351128 0.74879102641746 0.85371401871917 180.948 > 22 45 Ta 0.00307563648872 0.00120897358254 0.35371401871917 180.948 > 23 46 Ta 0.00307563648872 0.50120897358254 0.35371401871917 180.948 > 23 47 Ta 0.99692436351128 0.00120897358254 0.14628598128083 180.948 > 24 48 Ta 0.99692436351128 0.50120897358254 0.14628598128083 180.948 > 24 *49 O 0.13163247522915 0.06588074091199 0.25381603852865 15.999 > 25 50 O 0.13163247522915 0.56588074091199 0.25381603852865 15.999 > 25 51 O 0.86836752477085 0.06588074091199 0.24618396147134 15.999 > 26 52 O 0.86836752477085 0.56588074091199 0.24618396147134 15.999 > 26 *53 O 0.85378467377252 0.07200597813222 0.58166175757030 15.999 > 27 54 O 0.85378467377252 0.57200597813222 0.58166175757030 15.999 > 27 55 O 0.14621532622748 0.07200597813222 0.91833824242970 15.999 > 28 56 O 0.14621532622748 0.57200597813222 0.91833824242970 15.999 > 28 *57 O 0.48506724332728 0.09312771605190 0.59263481502162 15.999 > 29 58 O 0.48506724332728 0.59312771605190 0.59263481502162 15.999 > 29 59 O 0.51493275667272 0.09312771605190 0.90736518497838 15.999 > 30 60 O 0.51493275667272 0.59312771605190 0.90736518497838 15.999 > 30 *61 O 0.15970632111089 0.08101197923863 0.59821482996319 15.999 > 31 62 O 0.15970632111089 0.58101197923863 0.59821482996319 15.999 > 31 63 O 0.84029367888911 0.08101197923863 0.90178517003681 15.999 > 32 64 O 0.84029367888911 0.58101197923863 0.90178517003681 15.999 > 32 *65 O 0.50000000000000 0.12148691346194 0.25000000000000 15.999 > 33 66 O 0.50000000000000 0.62148691346194 0.25000000000000 15.999 > 33 67 O 0.00000000000000 0.12851308653806 0.75000000000000 15.999 > 34 68 O 0.00000000000000 0.62851308653806 0.75000000000000 15.999 > 34 69 O 0.34029367888911 0.16898802076137 0.09821482996319 15.999 > 35 70 O 0.34029367888911 0.66898802076137 0.09821482996319 15.999 > 35 71 O 0.65970632111089 0.16898802076137 0.40178517003681 15.999 > 36 72 O 0.65970632111089 0.66898802076137 0.40178517003681 15.999 > 36 73 O 0.98506724332728 0.15687228394810 0.40736518497838 15.999 > 37 74 O 0.98506724332728 0.65687228394810 0.40736518497838 15.999 > 37 75 O 0.01493275667272 0.15687228394810 0.09263481502162 15.999 > 38 76 O 0.01493275667272 0.65687228394810 0.09263481502162 15.999 > 38 77 O 0.35378467377252 0.17799402186778 0.41833824242970 15.999 > 39 78 O 0.35378467377252 0.67799402186778 0.41833824242970 15.999 > 39 79 O 0.64621532622748 0.17799402186778 0.08166175757030 15.999 > 40 80 O 0.64621532622748 0.67799402186778 0.08166175757030 15.999 > 40 81 O 0.36836752477085 0.18411925908801 0.75381603852865 15.999 > 41 82 O 0.36836752477085 0.68411925908801 0.75381603852865 15.999 > 41 83 O 0.63163247522915 0.18411925908801 0.74618396147135 15.999 > 42 84 O 0.63163247522915 0.68411925908801 0.74618396147135 15.999 > 42 85 O 0.63163247522915 0.31588074091199 0.24618396147134 15.999 > 43 86 O 0.63163247522915 0.81588074091199 0.24618396147134 15.999 > 43 87 O 0.36836752477085 0.31588074091199 0.25381603852865 15.999 > 44 88 O 0.36836752477085 0.81588074091199 0.25381603852865 15.999 > 44 89 O 0.64621532622748 0.32200597813222 0.58166175757030 15.999 > 45 90 O 0.64621532622748 0.82200597813222 0.58166175757030 15.999 > 45 91 O 0.35378467377252 0.32200597813222 0.91833824242970 15.999 > 46 92 O 0.35378467377252 0.82200597813222 0.91833824242970 15.999 > 46 93 O 0.01493275667272 0.34312771605190 0.59263481502162 15.999 > 47 94 O 0.01493275667272 0.84312771605190 0.59263481502162 15.999 > 47 95 O 0.98506724332728 0.34312771605190 0.90736518497838 15.999 > 48 96 O 0.98506724332728 0.84312771605190 0.90736518497838 15.999 > 48 97 O 0.34029367888911 0.33101197923863 0.59821482996319 15.999 > 49 98 O 0.34029367888911 0.83101197923863 0.59821482996319 15.999 > 49 99 O 0.65970632111089 0.33101197923863 0.90178517003681 15.999 > 50 100 O 0.65970632111089 0.83101197923863 0.90178517003681 15.999 > 50 101 O 0.00000000000000 0.37148691346194 0.25000000000000 15.999 > 51 102 O 0.00000000000000 0.87148691346194 0.25000000000000 15.999 > 51 103 O 0.50000000000000 0.37851308653806 0.75000000000000 15.999 > 52 104 O 0.50000000000000 0.87851308653806 0.75000000000000 15.999 > 52 105 O 0.15970632111089 0.41898802076137 0.09821482996319 15.999 > 53 106 O 0.15970632111089 0.91898802076137 0.09821482996319 15.999 > 53 107 O 0.84029367888911 0.41898802076137 0.40178517003681 15.999 > 54 108 O 0.84029367888911 0.91898802076137 0.40178517003681 15.999 > 54 109 O 0.48506724332728 0.40687228394810 0.09263481502162 15.999 > 55 110 O 0.48506724332728 0.90687228394810 0.09263481502162 15.999 > 55 111 O 0.51493275667272 0.40687228394810 0.40736518497838 15.999 > 56 112 O 0.51493275667272 0.90687228394810 0.40736518497838 15.999 > 56 113 O 0.14621532622748 0.42799402186778 0.41833824242970 15.999 > 57 114 O 0.14621532622748 0.92799402186778 0.41833824242970 15.999 > 57 115 O 0.85378467377252 0.42799402186778 0.08166175757030 15.999 > 58 116 O 0.85378467377252 0.92799402186778 0.08166175757030 15.999 > 58 117 O 0.13163247522915 0.43411925908801 0.75381603852865 15.999 > 59 118 O 0.13163247522915 0.93411925908801 0.75381603852865 15.999 > 59 119 O 0.86836752477085 0.43411925908801 0.74618396147135 15.999 > 60 120 O 0.86836752477085 0.93411925908801 0.74618396147135 15.999 > 60 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9801887 0.0000000 0.0000000 0.0000000 4.0195792 0.0000000 0.0000000 0.0000000 3.8392890 -------------------------- Born effective charges -------------------------- 1 Ca 2.7508268 0.0383102 0.0064839 -0.0508176 2.8534483 -0.0271087 0.0027282 0.0027821 1.7209442 2 Ca 2.7508268 -0.0383102 0.0064839 0.0508176 2.8534483 0.0271087 0.0027282 -0.0027821 1.7209442 3 Ca 2.7507261 0.1434202 0.0360620 -0.0189616 2.7226969 0.0303950 0.0721648 -0.0115873 2.8408939 4 Ca 2.7507261 -0.1434202 0.0360620 0.0189616 2.7226969 -0.0303950 0.0721648 0.0115873 2.8408939 5 Ca 2.7507261 -0.1434202 -0.0360620 0.0189616 2.7226969 0.0303950 -0.0721648 -0.0115873 2.8408939 6 Ca 2.7507261 0.1434202 -0.0360620 -0.0189616 2.7226969 -0.0303950 -0.0721648 0.0115873 2.8408939 7 Ca 2.7508268 -0.0383102 -0.0064839 0.0508176 2.8534483 -0.0271087 -0.0027282 0.0027821 1.7209442 8 Ca 2.7508268 0.0383102 -0.0064839 -0.0508176 2.8534483 0.0271087 -0.0027282 -0.0027821 1.7209442 9 Ca 2.7508268 0.0383102 -0.0064839 -0.0508176 2.8534483 0.0271087 -0.0027282 -0.0027821 1.7209442 10 Ca 2.7508268 -0.0383102 -0.0064839 0.0508176 2.8534483 -0.0271087 -0.0027282 0.0027821 1.7209442 11 Ca 2.7507261 0.1434202 -0.0360620 -0.0189616 2.7226969 -0.0303950 -0.0721648 0.0115873 2.8408939 12 Ca 2.7507261 -0.1434202 -0.0360620 0.0189616 2.7226969 0.0303950 -0.0721648 -0.0115873 2.8408939 13 Ca 2.7507261 0.1434202 0.0360620 -0.0189616 2.7226969 0.0303950 0.0721648 -0.0115873 2.8408939 14 Ca 2.7507261 -0.1434202 0.0360620 0.0189616 2.7226969 -0.0303950 0.0721648 0.0115873 2.8408939 15 Ca 2.7508268 0.0383102 0.0064839 -0.0508176 2.8534483 -0.0271087 0.0027282 0.0027821 1.7209442 16 Ca 2.7508268 -0.0383102 0.0064839 0.0508176 2.8534483 0.0271087 0.0027282 -0.0027821 1.7209442 17 Ta 4.9836728 0.0358821 -0.1376599 -0.1376616 5.0587690 0.0331443 -0.0341217 0.0715580 5.2948152 18 Ta 4.9836728 -0.0358821 -0.1376599 0.1376616 5.0587690 -0.0331443 -0.0341217 -0.0715580 5.2948152 19 Ta 4.9836728 0.0358821 0.1376599 -0.1376616 5.0587690 -0.0331443 0.0341217 -0.0715580 5.2948152 20 Ta 4.9836728 -0.0358821 0.1376599 0.1376616 5.0587690 0.0331443 0.0341217 0.0715580 5.2948152 21 Ta 4.9836728 0.0358821 0.1376599 -0.1376616 5.0587690 -0.0331443 0.0341217 -0.0715580 5.2948152 22 Ta 4.9836728 -0.0358821 0.1376599 0.1376616 5.0587690 0.0331443 0.0341217 0.0715580 5.2948152 23 Ta 4.9836728 -0.0358821 -0.1376599 0.1376616 5.0587690 -0.0331443 -0.0341217 -0.0715580 5.2948152 24 Ta 4.9836728 0.0358821 -0.1376599 -0.1376616 5.0587690 0.0331443 -0.0341217 0.0715580 5.2948152 25 O -2.5533238 -0.5295830 0.4082138 -0.5474881 -1.9579589 0.2070498 0.3438159 0.1875935 -2.4772854 26 O -2.5533238 0.5295830 0.4082138 0.5474881 -1.9579589 -0.2070498 0.3438159 -0.1875935 -2.4772854 27 O -2.7490899 0.6766799 -0.9833285 0.6296460 -1.8959573 0.5323990 -1.2294606 0.7245615 -2.1105385 28 O -2.7490899 -0.6766799 -0.9833285 -0.6296460 -1.8959573 -0.5323990 -1.2294606 -0.7245615 -2.1105385 29 O -1.5850711 -0.3112436 0.0287686 -0.2008408 -3.2149682 -0.8199141 -0.0095739 -1.0368598 -2.0543022 30 O -1.5850711 0.3112436 0.0287686 0.2008408 -3.2149682 0.8199141 -0.0095739 1.0368598 -2.0543022 31 O -2.7905562 -0.6941056 0.4985564 -0.7259954 -2.1032205 0.3304351 0.6835072 0.4021286 -2.0010802 32 O -2.7905562 0.6941056 0.4985564 0.7259954 -2.1032205 -0.3304351 0.6835072 -0.4021286 -2.0010802 33 O -1.6143694 0.0000000 -0.3278488 0.0000000 -2.9256187 0.0000000 -0.2331360 0.0000000 -2.4268939 34 O -1.6143694 0.0000000 0.3278488 0.0000000 -2.9256187 0.0000000 0.2331360 0.0000000 -2.4268939 35 O -2.7905562 -0.6941056 -0.4985564 -0.7259954 -2.1032205 -0.3304351 -0.6835072 -0.4021286 -2.0010802 36 O -2.7905562 0.6941056 -0.4985564 0.7259954 -2.1032205 0.3304351 -0.6835072 0.4021286 -2.0010802 37 O -1.5850711 0.3112436 -0.0287686 0.2008408 -3.2149682 -0.8199141 0.0095739 -1.0368598 -2.0543022 38 O -1.5850711 -0.3112436 -0.0287686 -0.2008408 -3.2149682 0.8199141 0.0095739 1.0368598 -2.0543022 39 O -2.7490899 -0.6766799 0.9833285 -0.6296460 -1.8959573 0.5323990 1.2294606 0.7245615 -2.1105385 40 O -2.7490899 0.6766799 0.9833285 0.6296460 -1.8959573 -0.5323990 1.2294606 -0.7245615 -2.1105385 41 O -2.5533238 -0.5295830 -0.4082138 -0.5474881 -1.9579589 -0.2070498 -0.3438159 -0.1875935 -2.4772854 42 O -2.5533238 0.5295830 -0.4082138 0.5474881 -1.9579589 0.2070498 -0.3438159 0.1875935 -2.4772854 43 O -2.5533238 -0.5295830 -0.4082138 -0.5474881 -1.9579589 -0.2070498 -0.3438159 -0.1875935 -2.4772854 44 O -2.5533238 0.5295830 -0.4082138 0.5474881 -1.9579589 0.2070498 -0.3438159 0.1875935 -2.4772854 45 O -2.7490899 -0.6766799 0.9833285 -0.6296460 -1.8959573 0.5323990 1.2294606 0.7245615 -2.1105385 46 O -2.7490899 0.6766799 0.9833285 0.6296460 -1.8959573 -0.5323990 1.2294606 -0.7245615 -2.1105385 47 O -1.5850711 0.3112436 -0.0287686 0.2008408 -3.2149682 -0.8199141 0.0095739 -1.0368598 -2.0543022 48 O -1.5850711 -0.3112436 -0.0287686 -0.2008408 -3.2149682 0.8199141 0.0095739 1.0368598 -2.0543022 49 O -2.7905562 0.6941056 -0.4985564 0.7259954 -2.1032205 0.3304351 -0.6835072 0.4021286 -2.0010802 50 O -2.7905562 -0.6941056 -0.4985564 -0.7259954 -2.1032205 -0.3304351 -0.6835072 -0.4021286 -2.0010802 51 O -1.6143694 0.0000000 0.3278488 0.0000000 -2.9256187 0.0000000 0.2331360 0.0000000 -2.4268939 52 O -1.6143694 0.0000000 -0.3278488 0.0000000 -2.9256187 0.0000000 -0.2331360 0.0000000 -2.4268939 53 O -2.7905562 0.6941056 0.4985564 0.7259954 -2.1032205 -0.3304351 0.6835072 -0.4021286 -2.0010802 54 O -2.7905562 -0.6941056 0.4985564 -0.7259954 -2.1032205 0.3304351 0.6835072 0.4021286 -2.0010802 55 O -1.5850711 0.3112436 0.0287686 0.2008408 -3.2149682 0.8199141 -0.0095739 1.0368598 -2.0543022 56 O -1.5850711 -0.3112436 0.0287686 -0.2008408 -3.2149682 -0.8199141 -0.0095739 -1.0368598 -2.0543022 57 O -2.7490899 0.6766799 -0.9833285 0.6296460 -1.8959573 0.5323990 -1.2294606 0.7245615 -2.1105385 58 O -2.7490899 -0.6766799 -0.9833285 -0.6296460 -1.8959573 -0.5323990 -1.2294606 -0.7245615 -2.1105385 59 O -2.5533238 0.5295830 0.4082138 0.5474881 -1.9579589 -0.2070498 0.3438159 -0.1875935 -2.4772854 60 O -2.5533238 -0.5295830 0.4082138 -0.5474881 -1.9579589 0.2070498 0.3438159 0.1875935 -2.4772854 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 360/360 Permutation basis: 32580/32580 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4187 Number of blocks in projector: 4187 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: 904 Use submatrix version of eigh solver. (1) Block: 500 / 904 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 904 / 904 (1) 388 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 896 Use submatrix version of eigh solver. (1) Block: 500 / 896 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 896 / 896 (1) 382 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 896 Use submatrix version of eigh solver. (1) Block: 500 / 896 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 896 / 896 (1) 382 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 497 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 497 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 497 Use standard eigh solver. Tree of FC basis block matrices: - (4187, 4119), data: False |-- (497, 489), data: True |-- (497, 489), data: True |-- (497, 489), data: True |-- (896, 882), data: False |-- (896, 14), data: (896, 28) @ (28, 14) |-- (396, 382), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), data: True |-- (896, 882), data: False |-- (896, 14), data: (896, 28) @ (28, 14) |-- (396, 382), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), data: True |-- (904, 888), data: False |-- (904, 16), data: (904, 32) @ (32, 16) |-- (404, 388), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 960 - Time: 1.079 Solver_block: 200 / 960 - Time: 0.931 Solver_block: 300 / 960 - Time: 0.931 Solver_block: 400 / 960 - Time: 0.940 Solver_block: 500 / 960 - Time: 0.939 Solver_block: 600 / 960 - Time: 0.935 Solver_block: 700 / 960 - Time: 0.926 Solver_block: 800 / 960 - Time: 0.938 Solver_block: 900 / 960 - Time: 0.922 Solver_block: 960 / 960 - Time: 0.667 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 9.460 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 360/360 Permutation basis: 32580/32580 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4187 Number of blocks in projector: 4187 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: 904 Use submatrix version of eigh solver. (1) Block: 500 / 904 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 904 / 904 (1) 388 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 896 Use submatrix version of eigh solver. (1) Block: 500 / 896 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 896 / 896 (1) 382 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 896 Use submatrix version of eigh solver. (1) Block: 500 / 896 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 896 / 896 (1) 382 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 497 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 497 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 497 Use standard eigh solver. Tree of FC basis block matrices: - (4187, 4119), data: False |-- (497, 489), data: True |-- (497, 489), data: True |-- (497, 489), data: True |-- (896, 882), data: False |-- (896, 14), data: (896, 28) @ (28, 14) |-- (396, 382), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), data: True |-- (896, 882), data: False |-- (896, 14), data: (896, 28) @ (28, 14) |-- (396, 382), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), data: True |-- (904, 888), data: False |-- (904, 16), data: (904, 32) @ (32, 16) |-- (404, 388), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 01:29:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 01:29:12]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.745854800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.622871849999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.654159459999999 Atomic positions (fractional): 1 Ca 0.33551184902302 0.99958736281491 0.70431711837388 40.078 2 Ca 0.66448815097698 0.99958736281491 0.79568288162612 40.078 3 Ca 0.66378195831892 0.00644988346479 0.51256783273557 40.078 4 Ca 0.33621804168108 0.00644988346479 0.98743216726443 40.078 5 Ca 0.16378195831892 0.49355011653521 0.48743216726443 40.078 6 Ca 0.83621804168108 0.49355011653521 0.01256783273557 40.078 7 Ca 0.83551184902302 0.50041263718509 0.29568288162612 40.078 8 Ca 0.16448815097698 0.50041263718509 0.20431711837388 40.078 9 Ca 0.83551184902302 0.49958736281491 0.79568288162612 40.078 10 Ca 0.16448815097698 0.49958736281491 0.70431711837388 40.078 11 Ca 0.16378195831892 0.50644988346479 0.98743216726443 40.078 12 Ca 0.83621804168108 0.50644988346479 0.51256783273557 40.078 13 Ca 0.33621804168108 0.99355011653521 0.48743216726443 40.078 14 Ca 0.66378195831892 0.99355011653521 0.01256783273557 40.078 15 Ca 0.66448815097698 0.00041263718510 0.29568288162612 40.078 16 Ca 0.33551184902302 0.00041263718510 0.20431711837388 40.078 17 Ta 0.00307563648872 0.99758205283492 0.85371401871917 180.948 18 Ta 0.99692436351128 0.99758205283492 0.64628598128083 180.948 19 Ta 0.49692436351128 0.50241794716508 0.35371401871917 180.948 20 Ta 0.50307563648872 0.50241794716508 0.14628598128083 180.948 21 Ta 0.50307563648872 0.49758205283492 0.64628598128083 180.948 22 Ta 0.49692436351128 0.49758205283492 0.85371401871917 180.948 23 Ta 0.00307563648872 0.00241794716508 0.35371401871917 180.948 24 Ta 0.99692436351128 0.00241794716508 0.14628598128083 180.948 25 O 0.13163247522915 0.13176148182398 0.25381603852865 15.999 26 O 0.86836752477085 0.13176148182398 0.24618396147134 15.999 27 O 0.85378467377252 0.14401195626444 0.58166175757030 15.999 28 O 0.14621532622748 0.14401195626444 0.91833824242970 15.999 29 O 0.48506724332728 0.18625543210380 0.59263481502162 15.999 30 O 0.51493275667272 0.18625543210380 0.90736518497838 15.999 31 O 0.15970632111089 0.16202395847727 0.59821482996319 15.999 32 O 0.84029367888911 0.16202395847727 0.90178517003681 15.999 33 O 0.50000000000000 0.24297382692389 0.25000000000000 15.999 34 O 0.00000000000000 0.25702617307611 0.75000000000000 15.999 35 O 0.34029367888911 0.33797604152273 0.09821482996319 15.999 36 O 0.65970632111089 0.33797604152273 0.40178517003681 15.999 37 O 0.98506724332728 0.31374456789620 0.40736518497838 15.999 38 O 0.01493275667272 0.31374456789620 0.09263481502162 15.999 39 O 0.35378467377252 0.35598804373556 0.41833824242970 15.999 40 O 0.64621532622748 0.35598804373556 0.08166175757030 15.999 41 O 0.36836752477085 0.36823851817602 0.75381603852865 15.999 42 O 0.63163247522915 0.36823851817602 0.74618396147135 15.999 43 O 0.63163247522915 0.63176148182397 0.24618396147134 15.999 44 O 0.36836752477085 0.63176148182397 0.25381603852865 15.999 45 O 0.64621532622748 0.64401195626444 0.58166175757030 15.999 46 O 0.35378467377252 0.64401195626444 0.91833824242970 15.999 47 O 0.01493275667272 0.68625543210380 0.59263481502162 15.999 48 O 0.98506724332728 0.68625543210380 0.90736518497838 15.999 49 O 0.34029367888911 0.66202395847727 0.59821482996319 15.999 50 O 0.65970632111089 0.66202395847727 0.90178517003681 15.999 51 O 0.00000000000000 0.74297382692389 0.25000000000000 15.999 52 O 0.50000000000000 0.75702617307611 0.75000000000000 15.999 53 O 0.15970632111089 0.83797604152273 0.09821482996319 15.999 54 O 0.84029367888911 0.83797604152273 0.40178517003681 15.999 55 O 0.48506724332728 0.81374456789620 0.09263481502162 15.999 56 O 0.51493275667272 0.81374456789620 0.40736518497838 15.999 57 O 0.14621532622748 0.85598804373556 0.41833824242970 15.999 58 O 0.85378467377252 0.85598804373556 0.08166175757030 15.999 59 O 0.13163247522915 0.86823851817603 0.75381603852865 15.999 60 O 0.86836752477085 0.86823851817603 0.74618396147135 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.745854800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.245743699999998 0.000000000000000 c 0.000000000000000 0.000000000000000 14.654159459999999 Atomic positions (fractional): 1 Ca 0.33551184902302 0.49979368140745 0.70431711837388 40.078 > 1 2 Ca 0.33551184902302 0.99979368140745 0.70431711837388 40.078 > 1 3 Ca 0.66448815097698 0.49979368140745 0.79568288162612 40.078 > 3 4 Ca 0.66448815097698 0.99979368140745 0.79568288162612 40.078 > 3 5 Ca 0.66378195831892 0.00322494173239 0.51256783273557 40.078 > 5 6 Ca 0.66378195831892 0.50322494173239 0.51256783273557 40.078 > 5 7 Ca 0.33621804168108 0.00322494173239 0.98743216726443 40.078 > 7 8 Ca 0.33621804168108 0.50322494173239 0.98743216726443 40.078 > 7 9 Ca 0.16378195831892 0.24677505826761 0.48743216726443 40.078 > 9 10 Ca 0.16378195831892 0.74677505826761 0.48743216726443 40.078 > 9 11 Ca 0.83621804168108 0.24677505826761 0.01256783273557 40.078 > 11 12 Ca 0.83621804168108 0.74677505826761 0.01256783273557 40.078 > 11 13 Ca 0.83551184902302 0.25020631859255 0.29568288162612 40.078 > 13 14 Ca 0.83551184902302 0.75020631859255 0.29568288162612 40.078 > 13 15 Ca 0.16448815097698 0.25020631859255 0.20431711837388 40.078 > 15 16 Ca 0.16448815097698 0.75020631859255 0.20431711837388 40.078 > 15 17 Ca 0.83551184902302 0.24979368140745 0.79568288162612 40.078 > 17 18 Ca 0.83551184902302 0.74979368140745 0.79568288162612 40.078 > 17 19 Ca 0.16448815097698 0.24979368140745 0.70431711837388 40.078 > 19 20 Ca 0.16448815097698 0.74979368140745 0.70431711837388 40.078 > 19 21 Ca 0.16378195831892 0.25322494173239 0.98743216726443 40.078 > 21 22 Ca 0.16378195831892 0.75322494173239 0.98743216726443 40.078 > 21 23 Ca 0.83621804168108 0.25322494173239 0.51256783273557 40.078 > 23 24 Ca 0.83621804168108 0.75322494173239 0.51256783273557 40.078 > 23 25 Ca 0.33621804168108 0.49677505826761 0.48743216726443 40.078 > 25 26 Ca 0.33621804168108 0.99677505826761 0.48743216726443 40.078 > 25 27 Ca 0.66378195831892 0.49677505826761 0.01256783273557 40.078 > 27 28 Ca 0.66378195831892 0.99677505826761 0.01256783273557 40.078 > 27 29 Ca 0.66448815097698 0.00020631859255 0.29568288162612 40.078 > 29 30 Ca 0.66448815097698 0.50020631859255 0.29568288162612 40.078 > 29 31 Ca 0.33551184902302 0.00020631859255 0.20431711837388 40.078 > 31 32 Ca 0.33551184902302 0.50020631859255 0.20431711837388 40.078 > 31 33 Ta 0.00307563648872 0.49879102641746 0.85371401871917 180.948 > 33 34 Ta 0.00307563648872 0.99879102641746 0.85371401871917 180.948 > 33 35 Ta 0.99692436351128 0.49879102641746 0.64628598128083 180.948 > 35 36 Ta 0.99692436351128 0.99879102641746 0.64628598128083 180.948 > 35 37 Ta 0.49692436351128 0.25120897358254 0.35371401871917 180.948 > 37 38 Ta 0.49692436351128 0.75120897358254 0.35371401871917 180.948 > 37 39 Ta 0.50307563648872 0.25120897358254 0.14628598128083 180.948 > 39 40 Ta 0.50307563648872 0.75120897358254 0.14628598128083 180.948 > 39 41 Ta 0.50307563648872 0.24879102641746 0.64628598128083 180.948 > 41 42 Ta 0.50307563648872 0.74879102641746 0.64628598128083 180.948 > 41 43 Ta 0.49692436351128 0.24879102641746 0.85371401871917 180.948 > 43 44 Ta 0.49692436351128 0.74879102641746 0.85371401871917 180.948 > 43 45 Ta 0.00307563648872 0.00120897358254 0.35371401871917 180.948 > 45 46 Ta 0.00307563648872 0.50120897358254 0.35371401871917 180.948 > 45 47 Ta 0.99692436351128 0.00120897358254 0.14628598128083 180.948 > 47 48 Ta 0.99692436351128 0.50120897358254 0.14628598128083 180.948 > 47 49 O 0.13163247522915 0.06588074091199 0.25381603852865 15.999 > 49 50 O 0.13163247522915 0.56588074091199 0.25381603852865 15.999 > 49 51 O 0.86836752477085 0.06588074091199 0.24618396147134 15.999 > 51 52 O 0.86836752477085 0.56588074091199 0.24618396147134 15.999 > 51 53 O 0.85378467377252 0.07200597813222 0.58166175757030 15.999 > 53 54 O 0.85378467377252 0.57200597813222 0.58166175757030 15.999 > 53 55 O 0.14621532622748 0.07200597813222 0.91833824242970 15.999 > 55 56 O 0.14621532622748 0.57200597813222 0.91833824242970 15.999 > 55 57 O 0.48506724332728 0.09312771605190 0.59263481502162 15.999 > 57 58 O 0.48506724332728 0.59312771605190 0.59263481502162 15.999 > 57 59 O 0.51493275667272 0.09312771605190 0.90736518497838 15.999 > 59 60 O 0.51493275667272 0.59312771605190 0.90736518497838 15.999 > 59 61 O 0.15970632111089 0.08101197923863 0.59821482996319 15.999 > 61 62 O 0.15970632111089 0.58101197923863 0.59821482996319 15.999 > 61 63 O 0.84029367888911 0.08101197923863 0.90178517003681 15.999 > 63 64 O 0.84029367888911 0.58101197923863 0.90178517003681 15.999 > 63 65 O 0.50000000000000 0.12148691346194 0.25000000000000 15.999 > 65 66 O 0.50000000000000 0.62148691346194 0.25000000000000 15.999 > 65 67 O 0.00000000000000 0.12851308653806 0.75000000000000 15.999 > 67 68 O 0.00000000000000 0.62851308653806 0.75000000000000 15.999 > 67 69 O 0.34029367888911 0.16898802076137 0.09821482996319 15.999 > 69 70 O 0.34029367888911 0.66898802076137 0.09821482996319 15.999 > 69 71 O 0.65970632111089 0.16898802076137 0.40178517003681 15.999 > 71 72 O 0.65970632111089 0.66898802076137 0.40178517003681 15.999 > 71 73 O 0.98506724332728 0.15687228394810 0.40736518497838 15.999 > 73 74 O 0.98506724332728 0.65687228394810 0.40736518497838 15.999 > 73 75 O 0.01493275667272 0.15687228394810 0.09263481502162 15.999 > 75 76 O 0.01493275667272 0.65687228394810 0.09263481502162 15.999 > 75 77 O 0.35378467377252 0.17799402186778 0.41833824242970 15.999 > 77 78 O 0.35378467377252 0.67799402186778 0.41833824242970 15.999 > 77 79 O 0.64621532622748 0.17799402186778 0.08166175757030 15.999 > 79 80 O 0.64621532622748 0.67799402186778 0.08166175757030 15.999 > 79 81 O 0.36836752477085 0.18411925908801 0.75381603852865 15.999 > 81 82 O 0.36836752477085 0.68411925908801 0.75381603852865 15.999 > 81 83 O 0.63163247522915 0.18411925908801 0.74618396147135 15.999 > 83 84 O 0.63163247522915 0.68411925908801 0.74618396147135 15.999 > 83 85 O 0.63163247522915 0.31588074091199 0.24618396147134 15.999 > 85 86 O 0.63163247522915 0.81588074091199 0.24618396147134 15.999 > 85 87 O 0.36836752477085 0.31588074091199 0.25381603852865 15.999 > 87 88 O 0.36836752477085 0.81588074091199 0.25381603852865 15.999 > 87 89 O 0.64621532622748 0.32200597813222 0.58166175757030 15.999 > 89 90 O 0.64621532622748 0.82200597813222 0.58166175757030 15.999 > 89 91 O 0.35378467377252 0.32200597813222 0.91833824242970 15.999 > 91 92 O 0.35378467377252 0.82200597813222 0.91833824242970 15.999 > 91 93 O 0.01493275667272 0.34312771605190 0.59263481502162 15.999 > 93 94 O 0.01493275667272 0.84312771605190 0.59263481502162 15.999 > 93 95 O 0.98506724332728 0.34312771605190 0.90736518497838 15.999 > 95 96 O 0.98506724332728 0.84312771605190 0.90736518497838 15.999 > 95 97 O 0.34029367888911 0.33101197923863 0.59821482996319 15.999 > 97 98 O 0.34029367888911 0.83101197923863 0.59821482996319 15.999 > 97 99 O 0.65970632111089 0.33101197923863 0.90178517003681 15.999 > 99 100 O 0.65970632111089 0.83101197923863 0.90178517003681 15.999 > 99 101 O 0.00000000000000 0.37148691346194 0.25000000000000 15.999 > 101 102 O 0.00000000000000 0.87148691346194 0.25000000000000 15.999 > 101 103 O 0.50000000000000 0.37851308653806 0.75000000000000 15.999 > 103 104 O 0.50000000000000 0.87851308653806 0.75000000000000 15.999 > 103 105 O 0.15970632111089 0.41898802076137 0.09821482996319 15.999 > 105 106 O 0.15970632111089 0.91898802076137 0.09821482996319 15.999 > 105 107 O 0.84029367888911 0.41898802076137 0.40178517003681 15.999 > 107 108 O 0.84029367888911 0.91898802076137 0.40178517003681 15.999 > 107 109 O 0.48506724332728 0.40687228394810 0.09263481502162 15.999 > 109 110 O 0.48506724332728 0.90687228394810 0.09263481502162 15.999 > 109 111 O 0.51493275667272 0.40687228394810 0.40736518497838 15.999 > 111 112 O 0.51493275667272 0.90687228394810 0.40736518497838 15.999 > 111 113 O 0.14621532622748 0.42799402186778 0.41833824242970 15.999 > 113 114 O 0.14621532622748 0.92799402186778 0.41833824242970 15.999 > 113 115 O 0.85378467377252 0.42799402186778 0.08166175757030 15.999 > 115 116 O 0.85378467377252 0.92799402186778 0.08166175757030 15.999 > 115 117 O 0.13163247522915 0.43411925908801 0.75381603852865 15.999 > 117 118 O 0.13163247522915 0.93411925908801 0.75381603852865 15.999 > 117 119 O 0.86836752477085 0.43411925908801 0.74618396147135 15.999 > 119 120 O 0.86836752477085 0.93411925908801 0.74618396147135 15.999 > 119 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9801887 0.0000000 0.0000000 0.0000000 4.0195792 0.0000000 0.0000000 0.0000000 3.8392890 -------------------------- Born effective charges -------------------------- 1 Ca 2.7508268 0.0383102 0.0064839 -0.0508176 2.8534483 -0.0271087 0.0027282 0.0027821 1.7209442 2 Ca 2.7508268 -0.0383102 0.0064839 0.0508176 2.8534483 0.0271087 0.0027282 -0.0027821 1.7209442 3 Ca 2.7507261 0.1434202 0.0360620 -0.0189616 2.7226969 0.0303950 0.0721648 -0.0115873 2.8408939 4 Ca 2.7507261 -0.1434202 0.0360620 0.0189616 2.7226969 -0.0303950 0.0721648 0.0115873 2.8408939 5 Ca 2.7507261 -0.1434202 -0.0360620 0.0189616 2.7226969 0.0303950 -0.0721648 -0.0115873 2.8408939 6 Ca 2.7507261 0.1434202 -0.0360620 -0.0189616 2.7226969 -0.0303950 -0.0721648 0.0115873 2.8408939 7 Ca 2.7508268 -0.0383102 -0.0064839 0.0508176 2.8534483 -0.0271087 -0.0027282 0.0027821 1.7209442 8 Ca 2.7508268 0.0383102 -0.0064839 -0.0508176 2.8534483 0.0271087 -0.0027282 -0.0027821 1.7209442 9 Ca 2.7508268 0.0383102 -0.0064839 -0.0508176 2.8534483 0.0271087 -0.0027282 -0.0027821 1.7209442 10 Ca 2.7508268 -0.0383102 -0.0064839 0.0508176 2.8534483 -0.0271087 -0.0027282 0.0027821 1.7209442 11 Ca 2.7507261 0.1434202 -0.0360620 -0.0189616 2.7226969 -0.0303950 -0.0721648 0.0115873 2.8408939 12 Ca 2.7507261 -0.1434202 -0.0360620 0.0189616 2.7226969 0.0303950 -0.0721648 -0.0115873 2.8408939 13 Ca 2.7507261 0.1434202 0.0360620 -0.0189616 2.7226969 0.0303950 0.0721648 -0.0115873 2.8408939 14 Ca 2.7507261 -0.1434202 0.0360620 0.0189616 2.7226969 -0.0303950 0.0721648 0.0115873 2.8408939 15 Ca 2.7508268 0.0383102 0.0064839 -0.0508176 2.8534483 -0.0271087 0.0027282 0.0027821 1.7209442 16 Ca 2.7508268 -0.0383102 0.0064839 0.0508176 2.8534483 0.0271087 0.0027282 -0.0027821 1.7209442 17 Ta 4.9836728 0.0358821 -0.1376599 -0.1376616 5.0587690 0.0331443 -0.0341217 0.0715580 5.2948152 18 Ta 4.9836728 -0.0358821 -0.1376599 0.1376616 5.0587690 -0.0331443 -0.0341217 -0.0715580 5.2948152 19 Ta 4.9836728 0.0358821 0.1376599 -0.1376616 5.0587690 -0.0331443 0.0341217 -0.0715580 5.2948152 20 Ta 4.9836728 -0.0358821 0.1376599 0.1376616 5.0587690 0.0331443 0.0341217 0.0715580 5.2948152 21 Ta 4.9836728 0.0358821 0.1376599 -0.1376616 5.0587690 -0.0331443 0.0341217 -0.0715580 5.2948152 22 Ta 4.9836728 -0.0358821 0.1376599 0.1376616 5.0587690 0.0331443 0.0341217 0.0715580 5.2948152 23 Ta 4.9836728 -0.0358821 -0.1376599 0.1376616 5.0587690 -0.0331443 -0.0341217 -0.0715580 5.2948152 24 Ta 4.9836728 0.0358821 -0.1376599 -0.1376616 5.0587690 0.0331443 -0.0341217 0.0715580 5.2948152 25 O -2.5533238 -0.5295830 0.4082138 -0.5474881 -1.9579589 0.2070498 0.3438159 0.1875935 -2.4772854 26 O -2.5533238 0.5295830 0.4082138 0.5474881 -1.9579589 -0.2070498 0.3438159 -0.1875935 -2.4772854 27 O -2.7490899 0.6766799 -0.9833285 0.6296460 -1.8959573 0.5323990 -1.2294606 0.7245615 -2.1105385 28 O -2.7490899 -0.6766799 -0.9833285 -0.6296460 -1.8959573 -0.5323990 -1.2294606 -0.7245615 -2.1105385 29 O -1.5850711 -0.3112436 0.0287686 -0.2008408 -3.2149682 -0.8199141 -0.0095739 -1.0368598 -2.0543022 30 O -1.5850711 0.3112436 0.0287686 0.2008408 -3.2149682 0.8199141 -0.0095739 1.0368598 -2.0543022 31 O -2.7905562 -0.6941056 0.4985564 -0.7259954 -2.1032205 0.3304351 0.6835072 0.4021286 -2.0010802 32 O -2.7905562 0.6941056 0.4985564 0.7259954 -2.1032205 -0.3304351 0.6835072 -0.4021286 -2.0010802 33 O -1.6143694 0.0000000 -0.3278488 0.0000000 -2.9256187 0.0000000 -0.2331360 0.0000000 -2.4268939 34 O -1.6143694 0.0000000 0.3278488 0.0000000 -2.9256187 0.0000000 0.2331360 0.0000000 -2.4268939 35 O -2.7905562 -0.6941056 -0.4985564 -0.7259954 -2.1032205 -0.3304351 -0.6835072 -0.4021286 -2.0010802 36 O -2.7905562 0.6941056 -0.4985564 0.7259954 -2.1032205 0.3304351 -0.6835072 0.4021286 -2.0010802 37 O -1.5850711 0.3112436 -0.0287686 0.2008408 -3.2149682 -0.8199141 0.0095739 -1.0368598 -2.0543022 38 O -1.5850711 -0.3112436 -0.0287686 -0.2008408 -3.2149682 0.8199141 0.0095739 1.0368598 -2.0543022 39 O -2.7490899 -0.6766799 0.9833285 -0.6296460 -1.8959573 0.5323990 1.2294606 0.7245615 -2.1105385 40 O -2.7490899 0.6766799 0.9833285 0.6296460 -1.8959573 -0.5323990 1.2294606 -0.7245615 -2.1105385 41 O -2.5533238 -0.5295830 -0.4082138 -0.5474881 -1.9579589 -0.2070498 -0.3438159 -0.1875935 -2.4772854 42 O -2.5533238 0.5295830 -0.4082138 0.5474881 -1.9579589 0.2070498 -0.3438159 0.1875935 -2.4772854 43 O -2.5533238 -0.5295830 -0.4082138 -0.5474881 -1.9579589 -0.2070498 -0.3438159 -0.1875935 -2.4772854 44 O -2.5533238 0.5295830 -0.4082138 0.5474881 -1.9579589 0.2070498 -0.3438159 0.1875935 -2.4772854 45 O -2.7490899 -0.6766799 0.9833285 -0.6296460 -1.8959573 0.5323990 1.2294606 0.7245615 -2.1105385 46 O -2.7490899 0.6766799 0.9833285 0.6296460 -1.8959573 -0.5323990 1.2294606 -0.7245615 -2.1105385 47 O -1.5850711 0.3112436 -0.0287686 0.2008408 -3.2149682 -0.8199141 0.0095739 -1.0368598 -2.0543022 48 O -1.5850711 -0.3112436 -0.0287686 -0.2008408 -3.2149682 0.8199141 0.0095739 1.0368598 -2.0543022 49 O -2.7905562 0.6941056 -0.4985564 0.7259954 -2.1032205 0.3304351 -0.6835072 0.4021286 -2.0010802 50 O -2.7905562 -0.6941056 -0.4985564 -0.7259954 -2.1032205 -0.3304351 -0.6835072 -0.4021286 -2.0010802 51 O -1.6143694 0.0000000 0.3278488 0.0000000 -2.9256187 0.0000000 0.2331360 0.0000000 -2.4268939 52 O -1.6143694 0.0000000 -0.3278488 0.0000000 -2.9256187 0.0000000 -0.2331360 0.0000000 -2.4268939 53 O -2.7905562 0.6941056 0.4985564 0.7259954 -2.1032205 -0.3304351 0.6835072 -0.4021286 -2.0010802 54 O -2.7905562 -0.6941056 0.4985564 -0.7259954 -2.1032205 0.3304351 0.6835072 0.4021286 -2.0010802 55 O -1.5850711 0.3112436 0.0287686 0.2008408 -3.2149682 0.8199141 -0.0095739 1.0368598 -2.0543022 56 O -1.5850711 -0.3112436 0.0287686 -0.2008408 -3.2149682 -0.8199141 -0.0095739 -1.0368598 -2.0543022 57 O -2.7490899 0.6766799 -0.9833285 0.6296460 -1.8959573 0.5323990 -1.2294606 0.7245615 -2.1105385 58 O -2.7490899 -0.6766799 -0.9833285 -0.6296460 -1.8959573 -0.5323990 -1.2294606 -0.7245615 -2.1105385 59 O -2.5533238 0.5295830 0.4082138 0.5474881 -1.9579589 -0.2070498 0.3438159 -0.1875935 -2.4772854 60 O -2.5533238 -0.5295830 0.4082138 -0.5474881 -1.9579589 0.2070498 0.3438159 0.1875935 -2.4772854 ---------------------------------------------------------------------------- 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[ 5, 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[ 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[ 53, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xyx) -0.00000000 (xyx) -0.00000000 (xxy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) 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 2026-01-09 01:29:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 01:29:59]------------------------- 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 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.745854800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.622871849999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.654159459999999 Atomic positions (fractional): 1 Ca 0.33551184902302 0.99958736281491 0.70431711837388 40.078 2 Ca 0.66448815097698 0.99958736281491 0.79568288162612 40.078 3 Ca 0.66378195831892 0.00644988346479 0.51256783273557 40.078 4 Ca 0.33621804168108 0.00644988346479 0.98743216726443 40.078 5 Ca 0.16378195831892 0.49355011653521 0.48743216726443 40.078 6 Ca 0.83621804168108 0.49355011653521 0.01256783273557 40.078 7 Ca 0.83551184902302 0.50041263718509 0.29568288162612 40.078 8 Ca 0.16448815097698 0.50041263718509 0.20431711837388 40.078 9 Ca 0.83551184902302 0.49958736281491 0.79568288162612 40.078 10 Ca 0.16448815097698 0.49958736281491 0.70431711837388 40.078 11 Ca 0.16378195831892 0.50644988346479 0.98743216726443 40.078 12 Ca 0.83621804168108 0.50644988346479 0.51256783273557 40.078 13 Ca 0.33621804168108 0.99355011653521 0.48743216726443 40.078 14 Ca 0.66378195831892 0.99355011653521 0.01256783273557 40.078 15 Ca 0.66448815097698 0.00041263718510 0.29568288162612 40.078 16 Ca 0.33551184902302 0.00041263718510 0.20431711837388 40.078 17 Ta 0.00307563648872 0.99758205283492 0.85371401871917 180.948 18 Ta 0.99692436351128 0.99758205283492 0.64628598128083 180.948 19 Ta 0.49692436351128 0.50241794716508 0.35371401871917 180.948 20 Ta 0.50307563648872 0.50241794716508 0.14628598128083 180.948 21 Ta 0.50307563648872 0.49758205283492 0.64628598128083 180.948 22 Ta 0.49692436351128 0.49758205283492 0.85371401871917 180.948 23 Ta 0.00307563648872 0.00241794716508 0.35371401871917 180.948 24 Ta 0.99692436351128 0.00241794716508 0.14628598128083 180.948 25 O 0.13163247522915 0.13176148182398 0.25381603852865 15.999 26 O 0.86836752477085 0.13176148182398 0.24618396147134 15.999 27 O 0.85378467377252 0.14401195626444 0.58166175757030 15.999 28 O 0.14621532622748 0.14401195626444 0.91833824242970 15.999 29 O 0.48506724332728 0.18625543210380 0.59263481502162 15.999 30 O 0.51493275667272 0.18625543210380 0.90736518497838 15.999 31 O 0.15970632111089 0.16202395847727 0.59821482996319 15.999 32 O 0.84029367888911 0.16202395847727 0.90178517003681 15.999 33 O 0.50000000000000 0.24297382692389 0.25000000000000 15.999 34 O 0.00000000000000 0.25702617307611 0.75000000000000 15.999 35 O 0.34029367888911 0.33797604152273 0.09821482996319 15.999 36 O 0.65970632111089 0.33797604152273 0.40178517003681 15.999 37 O 0.98506724332728 0.31374456789620 0.40736518497838 15.999 38 O 0.01493275667272 0.31374456789620 0.09263481502162 15.999 39 O 0.35378467377252 0.35598804373556 0.41833824242970 15.999 40 O 0.64621532622748 0.35598804373556 0.08166175757030 15.999 41 O 0.36836752477085 0.36823851817602 0.75381603852865 15.999 42 O 0.63163247522915 0.36823851817602 0.74618396147135 15.999 43 O 0.63163247522915 0.63176148182397 0.24618396147134 15.999 44 O 0.36836752477085 0.63176148182397 0.25381603852865 15.999 45 O 0.64621532622748 0.64401195626444 0.58166175757030 15.999 46 O 0.35378467377252 0.64401195626444 0.91833824242970 15.999 47 O 0.01493275667272 0.68625543210380 0.59263481502162 15.999 48 O 0.98506724332728 0.68625543210380 0.90736518497838 15.999 49 O 0.34029367888911 0.66202395847727 0.59821482996319 15.999 50 O 0.65970632111089 0.66202395847727 0.90178517003681 15.999 51 O 0.00000000000000 0.74297382692389 0.25000000000000 15.999 52 O 0.50000000000000 0.75702617307611 0.75000000000000 15.999 53 O 0.15970632111089 0.83797604152273 0.09821482996319 15.999 54 O 0.84029367888911 0.83797604152273 0.40178517003681 15.999 55 O 0.48506724332728 0.81374456789620 0.09263481502162 15.999 56 O 0.51493275667272 0.81374456789620 0.40736518497838 15.999 57 O 0.14621532622748 0.85598804373556 0.41833824242970 15.999 58 O 0.85378467377252 0.85598804373556 0.08166175757030 15.999 59 O 0.13163247522915 0.86823851817603 0.75381603852865 15.999 60 O 0.86836752477085 0.86823851817603 0.74618396147135 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.745854800000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.245743699999998 0.000000000000000 c 0.000000000000000 0.000000000000000 14.654159459999999 Atomic positions (fractional): 1 Ca 0.33551184902302 0.49979368140745 0.70431711837388 40.078 > 1 2 Ca 0.33551184902302 0.99979368140745 0.70431711837388 40.078 > 1 3 Ca 0.66448815097698 0.49979368140745 0.79568288162612 40.078 > 3 4 Ca 0.66448815097698 0.99979368140745 0.79568288162612 40.078 > 3 5 Ca 0.66378195831892 0.00322494173239 0.51256783273557 40.078 > 5 6 Ca 0.66378195831892 0.50322494173239 0.51256783273557 40.078 > 5 7 Ca 0.33621804168108 0.00322494173239 0.98743216726443 40.078 > 7 8 Ca 0.33621804168108 0.50322494173239 0.98743216726443 40.078 > 7 9 Ca 0.16378195831892 0.24677505826761 0.48743216726443 40.078 > 9 10 Ca 0.16378195831892 0.74677505826761 0.48743216726443 40.078 > 9 11 Ca 0.83621804168108 0.24677505826761 0.01256783273557 40.078 > 11 12 Ca 0.83621804168108 0.74677505826761 0.01256783273557 40.078 > 11 13 Ca 0.83551184902302 0.25020631859255 0.29568288162612 40.078 > 13 14 Ca 0.83551184902302 0.75020631859255 0.29568288162612 40.078 > 13 15 Ca 0.16448815097698 0.25020631859255 0.20431711837388 40.078 > 15 16 Ca 0.16448815097698 0.75020631859255 0.20431711837388 40.078 > 15 17 Ca 0.83551184902302 0.24979368140745 0.79568288162612 40.078 > 17 18 Ca 0.83551184902302 0.74979368140745 0.79568288162612 40.078 > 17 19 Ca 0.16448815097698 0.24979368140745 0.70431711837388 40.078 > 19 20 Ca 0.16448815097698 0.74979368140745 0.70431711837388 40.078 > 19 21 Ca 0.16378195831892 0.25322494173239 0.98743216726443 40.078 > 21 22 Ca 0.16378195831892 0.75322494173239 0.98743216726443 40.078 > 21 23 Ca 0.83621804168108 0.25322494173239 0.51256783273557 40.078 > 23 24 Ca 0.83621804168108 0.75322494173239 0.51256783273557 40.078 > 23 25 Ca 0.33621804168108 0.49677505826761 0.48743216726443 40.078 > 25 26 Ca 0.33621804168108 0.99677505826761 0.48743216726443 40.078 > 25 27 Ca 0.66378195831892 0.49677505826761 0.01256783273557 40.078 > 27 28 Ca 0.66378195831892 0.99677505826761 0.01256783273557 40.078 > 27 29 Ca 0.66448815097698 0.00020631859255 0.29568288162612 40.078 > 29 30 Ca 0.66448815097698 0.50020631859255 0.29568288162612 40.078 > 29 31 Ca 0.33551184902302 0.00020631859255 0.20431711837388 40.078 > 31 32 Ca 0.33551184902302 0.50020631859255 0.20431711837388 40.078 > 31 33 Ta 0.00307563648872 0.49879102641746 0.85371401871917 180.948 > 33 34 Ta 0.00307563648872 0.99879102641746 0.85371401871917 180.948 > 33 35 Ta 0.99692436351128 0.49879102641746 0.64628598128083 180.948 > 35 36 Ta 0.99692436351128 0.99879102641746 0.64628598128083 180.948 > 35 37 Ta 0.49692436351128 0.25120897358254 0.35371401871917 180.948 > 37 38 Ta 0.49692436351128 0.75120897358254 0.35371401871917 180.948 > 37 39 Ta 0.50307563648872 0.25120897358254 0.14628598128083 180.948 > 39 40 Ta 0.50307563648872 0.75120897358254 0.14628598128083 180.948 > 39 41 Ta 0.50307563648872 0.24879102641746 0.64628598128083 180.948 > 41 42 Ta 0.50307563648872 0.74879102641746 0.64628598128083 180.948 > 41 43 Ta 0.49692436351128 0.24879102641746 0.85371401871917 180.948 > 43 44 Ta 0.49692436351128 0.74879102641746 0.85371401871917 180.948 > 43 45 Ta 0.00307563648872 0.00120897358254 0.35371401871917 180.948 > 45 46 Ta 0.00307563648872 0.50120897358254 0.35371401871917 180.948 > 45 47 Ta 0.99692436351128 0.00120897358254 0.14628598128083 180.948 > 47 48 Ta 0.99692436351128 0.50120897358254 0.14628598128083 180.948 > 47 49 O 0.13163247522915 0.06588074091199 0.25381603852865 15.999 > 49 50 O 0.13163247522915 0.56588074091199 0.25381603852865 15.999 > 49 51 O 0.86836752477085 0.06588074091199 0.24618396147134 15.999 > 51 52 O 0.86836752477085 0.56588074091199 0.24618396147134 15.999 > 51 53 O 0.85378467377252 0.07200597813222 0.58166175757030 15.999 > 53 54 O 0.85378467377252 0.57200597813222 0.58166175757030 15.999 > 53 55 O 0.14621532622748 0.07200597813222 0.91833824242970 15.999 > 55 56 O 0.14621532622748 0.57200597813222 0.91833824242970 15.999 > 55 57 O 0.48506724332728 0.09312771605190 0.59263481502162 15.999 > 57 58 O 0.48506724332728 0.59312771605190 0.59263481502162 15.999 > 57 59 O 0.51493275667272 0.09312771605190 0.90736518497838 15.999 > 59 60 O 0.51493275667272 0.59312771605190 0.90736518497838 15.999 > 59 61 O 0.15970632111089 0.08101197923863 0.59821482996319 15.999 > 61 62 O 0.15970632111089 0.58101197923863 0.59821482996319 15.999 > 61 63 O 0.84029367888911 0.08101197923863 0.90178517003681 15.999 > 63 64 O 0.84029367888911 0.58101197923863 0.90178517003681 15.999 > 63 65 O 0.50000000000000 0.12148691346194 0.25000000000000 15.999 > 65 66 O 0.50000000000000 0.62148691346194 0.25000000000000 15.999 > 65 67 O 0.00000000000000 0.12851308653806 0.75000000000000 15.999 > 67 68 O 0.00000000000000 0.62851308653806 0.75000000000000 15.999 > 67 69 O 0.34029367888911 0.16898802076137 0.09821482996319 15.999 > 69 70 O 0.34029367888911 0.66898802076137 0.09821482996319 15.999 > 69 71 O 0.65970632111089 0.16898802076137 0.40178517003681 15.999 > 71 72 O 0.65970632111089 0.66898802076137 0.40178517003681 15.999 > 71 73 O 0.98506724332728 0.15687228394810 0.40736518497838 15.999 > 73 74 O 0.98506724332728 0.65687228394810 0.40736518497838 15.999 > 73 75 O 0.01493275667272 0.15687228394810 0.09263481502162 15.999 > 75 76 O 0.01493275667272 0.65687228394810 0.09263481502162 15.999 > 75 77 O 0.35378467377252 0.17799402186778 0.41833824242970 15.999 > 77 78 O 0.35378467377252 0.67799402186778 0.41833824242970 15.999 > 77 79 O 0.64621532622748 0.17799402186778 0.08166175757030 15.999 > 79 80 O 0.64621532622748 0.67799402186778 0.08166175757030 15.999 > 79 81 O 0.36836752477085 0.18411925908801 0.75381603852865 15.999 > 81 82 O 0.36836752477085 0.68411925908801 0.75381603852865 15.999 > 81 83 O 0.63163247522915 0.18411925908801 0.74618396147135 15.999 > 83 84 O 0.63163247522915 0.68411925908801 0.74618396147135 15.999 > 83 85 O 0.63163247522915 0.31588074091199 0.24618396147134 15.999 > 85 86 O 0.63163247522915 0.81588074091199 0.24618396147134 15.999 > 85 87 O 0.36836752477085 0.31588074091199 0.25381603852865 15.999 > 87 88 O 0.36836752477085 0.81588074091199 0.25381603852865 15.999 > 87 89 O 0.64621532622748 0.32200597813222 0.58166175757030 15.999 > 89 90 O 0.64621532622748 0.82200597813222 0.58166175757030 15.999 > 89 91 O 0.35378467377252 0.32200597813222 0.91833824242970 15.999 > 91 92 O 0.35378467377252 0.82200597813222 0.91833824242970 15.999 > 91 93 O 0.01493275667272 0.34312771605190 0.59263481502162 15.999 > 93 94 O 0.01493275667272 0.84312771605190 0.59263481502162 15.999 > 93 95 O 0.98506724332728 0.34312771605190 0.90736518497838 15.999 > 95 96 O 0.98506724332728 0.84312771605190 0.90736518497838 15.999 > 95 97 O 0.34029367888911 0.33101197923863 0.59821482996319 15.999 > 97 98 O 0.34029367888911 0.83101197923863 0.59821482996319 15.999 > 97 99 O 0.65970632111089 0.33101197923863 0.90178517003681 15.999 > 99 100 O 0.65970632111089 0.83101197923863 0.90178517003681 15.999 > 99 101 O 0.00000000000000 0.37148691346194 0.25000000000000 15.999 > 101 102 O 0.00000000000000 0.87148691346194 0.25000000000000 15.999 > 101 103 O 0.50000000000000 0.37851308653806 0.75000000000000 15.999 > 103 104 O 0.50000000000000 0.87851308653806 0.75000000000000 15.999 > 103 105 O 0.15970632111089 0.41898802076137 0.09821482996319 15.999 > 105 106 O 0.15970632111089 0.91898802076137 0.09821482996319 15.999 > 105 107 O 0.84029367888911 0.41898802076137 0.40178517003681 15.999 > 107 108 O 0.84029367888911 0.91898802076137 0.40178517003681 15.999 > 107 109 O 0.48506724332728 0.40687228394810 0.09263481502162 15.999 > 109 110 O 0.48506724332728 0.90687228394810 0.09263481502162 15.999 > 109 111 O 0.51493275667272 0.40687228394810 0.40736518497838 15.999 > 111 112 O 0.51493275667272 0.90687228394810 0.40736518497838 15.999 > 111 113 O 0.14621532622748 0.42799402186778 0.41833824242970 15.999 > 113 114 O 0.14621532622748 0.92799402186778 0.41833824242970 15.999 > 113 115 O 0.85378467377252 0.42799402186778 0.08166175757030 15.999 > 115 116 O 0.85378467377252 0.92799402186778 0.08166175757030 15.999 > 115 117 O 0.13163247522915 0.43411925908801 0.75381603852865 15.999 > 117 118 O 0.13163247522915 0.93411925908801 0.75381603852865 15.999 > 117 119 O 0.86836752477085 0.43411925908801 0.74618396147135 15.999 > 119 120 O 0.86836752477085 0.93411925908801 0.74618396147135 15.999 > 119 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.9801887 0.0000000 0.0000000 0.0000000 4.0195792 0.0000000 0.0000000 0.0000000 3.8392890 -------------------------- Born effective charges -------------------------- 1 Ca 2.7508268 0.0383102 0.0064839 -0.0508176 2.8534483 -0.0271087 0.0027282 0.0027821 1.7209442 2 Ca 2.7508268 -0.0383102 0.0064839 0.0508176 2.8534483 0.0271087 0.0027282 -0.0027821 1.7209442 3 Ca 2.7507261 0.1434202 0.0360620 -0.0189616 2.7226969 0.0303950 0.0721648 -0.0115873 2.8408939 4 Ca 2.7507261 -0.1434202 0.0360620 0.0189616 2.7226969 -0.0303950 0.0721648 0.0115873 2.8408939 5 Ca 2.7507261 -0.1434202 -0.0360620 0.0189616 2.7226969 0.0303950 -0.0721648 -0.0115873 2.8408939 6 Ca 2.7507261 0.1434202 -0.0360620 -0.0189616 2.7226969 -0.0303950 -0.0721648 0.0115873 2.8408939 7 Ca 2.7508268 -0.0383102 -0.0064839 0.0508176 2.8534483 -0.0271087 -0.0027282 0.0027821 1.7209442 8 Ca 2.7508268 0.0383102 -0.0064839 -0.0508176 2.8534483 0.0271087 -0.0027282 -0.0027821 1.7209442 9 Ca 2.7508268 0.0383102 -0.0064839 -0.0508176 2.8534483 0.0271087 -0.0027282 -0.0027821 1.7209442 10 Ca 2.7508268 -0.0383102 -0.0064839 0.0508176 2.8534483 -0.0271087 -0.0027282 0.0027821 1.7209442 11 Ca 2.7507261 0.1434202 -0.0360620 -0.0189616 2.7226969 -0.0303950 -0.0721648 0.0115873 2.8408939 12 Ca 2.7507261 -0.1434202 -0.0360620 0.0189616 2.7226969 0.0303950 -0.0721648 -0.0115873 2.8408939 13 Ca 2.7507261 0.1434202 0.0360620 -0.0189616 2.7226969 0.0303950 0.0721648 -0.0115873 2.8408939 14 Ca 2.7507261 -0.1434202 0.0360620 0.0189616 2.7226969 -0.0303950 0.0721648 0.0115873 2.8408939 15 Ca 2.7508268 0.0383102 0.0064839 -0.0508176 2.8534483 -0.0271087 0.0027282 0.0027821 1.7209442 16 Ca 2.7508268 -0.0383102 0.0064839 0.0508176 2.8534483 0.0271087 0.0027282 -0.0027821 1.7209442 17 Ta 4.9836728 0.0358821 -0.1376599 -0.1376616 5.0587690 0.0331443 -0.0341217 0.0715580 5.2948152 18 Ta 4.9836728 -0.0358821 -0.1376599 0.1376616 5.0587690 -0.0331443 -0.0341217 -0.0715580 5.2948152 19 Ta 4.9836728 0.0358821 0.1376599 -0.1376616 5.0587690 -0.0331443 0.0341217 -0.0715580 5.2948152 20 Ta 4.9836728 -0.0358821 0.1376599 0.1376616 5.0587690 0.0331443 0.0341217 0.0715580 5.2948152 21 Ta 4.9836728 0.0358821 0.1376599 -0.1376616 5.0587690 -0.0331443 0.0341217 -0.0715580 5.2948152 22 Ta 4.9836728 -0.0358821 0.1376599 0.1376616 5.0587690 0.0331443 0.0341217 0.0715580 5.2948152 23 Ta 4.9836728 -0.0358821 -0.1376599 0.1376616 5.0587690 -0.0331443 -0.0341217 -0.0715580 5.2948152 24 Ta 4.9836728 0.0358821 -0.1376599 -0.1376616 5.0587690 0.0331443 -0.0341217 0.0715580 5.2948152 25 O -2.5533238 -0.5295830 0.4082138 -0.5474881 -1.9579589 0.2070498 0.3438159 0.1875935 -2.4772854 26 O -2.5533238 0.5295830 0.4082138 0.5474881 -1.9579589 -0.2070498 0.3438159 -0.1875935 -2.4772854 27 O -2.7490899 0.6766799 -0.9833285 0.6296460 -1.8959573 0.5323990 -1.2294606 0.7245615 -2.1105385 28 O -2.7490899 -0.6766799 -0.9833285 -0.6296460 -1.8959573 -0.5323990 -1.2294606 -0.7245615 -2.1105385 29 O -1.5850711 -0.3112436 0.0287686 -0.2008408 -3.2149682 -0.8199141 -0.0095739 -1.0368598 -2.0543022 30 O -1.5850711 0.3112436 0.0287686 0.2008408 -3.2149682 0.8199141 -0.0095739 1.0368598 -2.0543022 31 O -2.7905562 -0.6941056 0.4985564 -0.7259954 -2.1032205 0.3304351 0.6835072 0.4021286 -2.0010802 32 O -2.7905562 0.6941056 0.4985564 0.7259954 -2.1032205 -0.3304351 0.6835072 -0.4021286 -2.0010802 33 O -1.6143694 0.0000000 -0.3278488 0.0000000 -2.9256187 0.0000000 -0.2331360 0.0000000 -2.4268939 34 O -1.6143694 0.0000000 0.3278488 0.0000000 -2.9256187 0.0000000 0.2331360 0.0000000 -2.4268939 35 O -2.7905562 -0.6941056 -0.4985564 -0.7259954 -2.1032205 -0.3304351 -0.6835072 -0.4021286 -2.0010802 36 O -2.7905562 0.6941056 -0.4985564 0.7259954 -2.1032205 0.3304351 -0.6835072 0.4021286 -2.0010802 37 O -1.5850711 0.3112436 -0.0287686 0.2008408 -3.2149682 -0.8199141 0.0095739 -1.0368598 -2.0543022 38 O -1.5850711 -0.3112436 -0.0287686 -0.2008408 -3.2149682 0.8199141 0.0095739 1.0368598 -2.0543022 39 O -2.7490899 -0.6766799 0.9833285 -0.6296460 -1.8959573 0.5323990 1.2294606 0.7245615 -2.1105385 40 O -2.7490899 0.6766799 0.9833285 0.6296460 -1.8959573 -0.5323990 1.2294606 -0.7245615 -2.1105385 41 O -2.5533238 -0.5295830 -0.4082138 -0.5474881 -1.9579589 -0.2070498 -0.3438159 -0.1875935 -2.4772854 42 O -2.5533238 0.5295830 -0.4082138 0.5474881 -1.9579589 0.2070498 -0.3438159 0.1875935 -2.4772854 43 O -2.5533238 -0.5295830 -0.4082138 -0.5474881 -1.9579589 -0.2070498 -0.3438159 -0.1875935 -2.4772854 44 O -2.5533238 0.5295830 -0.4082138 0.5474881 -1.9579589 0.2070498 -0.3438159 0.1875935 -2.4772854 45 O -2.7490899 -0.6766799 0.9833285 -0.6296460 -1.8959573 0.5323990 1.2294606 0.7245615 -2.1105385 46 O -2.7490899 0.6766799 0.9833285 0.6296460 -1.8959573 -0.5323990 1.2294606 -0.7245615 -2.1105385 47 O -1.5850711 0.3112436 -0.0287686 0.2008408 -3.2149682 -0.8199141 0.0095739 -1.0368598 -2.0543022 48 O -1.5850711 -0.3112436 -0.0287686 -0.2008408 -3.2149682 0.8199141 0.0095739 1.0368598 -2.0543022 49 O -2.7905562 0.6941056 -0.4985564 0.7259954 -2.1032205 0.3304351 -0.6835072 0.4021286 -2.0010802 50 O -2.7905562 -0.6941056 -0.4985564 -0.7259954 -2.1032205 -0.3304351 -0.6835072 -0.4021286 -2.0010802 51 O -1.6143694 0.0000000 0.3278488 0.0000000 -2.9256187 0.0000000 0.2331360 0.0000000 -2.4268939 52 O -1.6143694 0.0000000 -0.3278488 0.0000000 -2.9256187 0.0000000 -0.2331360 0.0000000 -2.4268939 53 O -2.7905562 0.6941056 0.4985564 0.7259954 -2.1032205 -0.3304351 0.6835072 -0.4021286 -2.0010802 54 O -2.7905562 -0.6941056 0.4985564 -0.7259954 -2.1032205 0.3304351 0.6835072 0.4021286 -2.0010802 55 O -1.5850711 0.3112436 0.0287686 0.2008408 -3.2149682 0.8199141 -0.0095739 1.0368598 -2.0543022 56 O -1.5850711 -0.3112436 0.0287686 -0.2008408 -3.2149682 -0.8199141 -0.0095739 -1.0368598 -2.0543022 57 O -2.7490899 0.6766799 -0.9833285 0.6296460 -1.8959573 0.5323990 -1.2294606 0.7245615 -2.1105385 58 O -2.7490899 -0.6766799 -0.9833285 -0.6296460 -1.8959573 -0.5323990 -1.2294606 -0.7245615 -2.1105385 59 O -2.5533238 0.5295830 0.4082138 0.5474881 -1.9579589 -0.2070498 0.3438159 -0.1875935 -2.4772854 60 O -2.5533238 -0.5295830 0.4082138 -0.5474881 -1.9579589 0.2070498 0.3438159 0.1875935 -2.4772854 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xyx) -0.00000000 (xyx) -0.00000000 (xxy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 9 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.45, Number of G-points: 293, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/30) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.593 ( 0.000 0.000 0.000) 0.000 1.780 ( 0.000 0.000 0.000) 0.000 1.786 ( 0.000 0.000 0.000) 0.000 1.879 ( 0.000 0.000 0.000) 0.000 1.970 ( 0.000 0.000 0.000) 0.000 2.673 ( 0.000 0.000 0.000) 0.000 2.710 ( 0.000 0.000 0.000) 0.000 2.733 ( 0.000 0.000 0.000) 0.000 2.883 ( 0.000 0.000 0.000) 0.000 2.885 ( 0.000 0.000 0.000) 0.000 3.079 ( 0.000 0.000 0.000) 0.000 3.091 ( 0.000 0.000 0.000) 0.000 3.146 ( 0.000 0.000 0.000) 0.000 3.161 ( 0.000 0.000 0.000) 0.000 3.186 ( 0.000 0.000 0.000) 0.000 3.307 ( 0.000 0.000 0.000) 0.000 3.355 ( 0.000 0.000 0.000) 0.000 3.409 ( 0.000 0.000 0.000) 0.000 3.442 ( 0.000 0.000 0.000) 0.000 3.471 ( 0.000 0.000 0.000) 0.000 3.664 ( 0.000 0.000 0.000) 0.000 3.775 ( 0.000 0.000 0.000) 0.000 3.925 ( 0.000 0.000 0.000) 0.000 4.034 ( 0.000 0.000 0.000) 0.000 4.073 ( 0.000 0.000 0.000) 0.000 4.078 ( 0.000 0.000 0.000) 0.000 4.450 ( 0.000 0.000 0.000) 0.000 4.651 ( 0.000 0.000 0.000) 0.000 4.767 ( 0.000 0.000 0.000) 0.000 4.779 ( 0.000 0.000 0.000) 0.000 4.787 ( 0.000 0.000 0.000) 0.000 4.934 ( 0.000 0.000 0.000) 0.000 5.057 ( 0.000 0.000 0.000) 0.000 5.182 ( 0.000 0.000 0.000) 0.000 5.231 ( 0.000 0.000 0.000) 0.000 5.356 ( 0.000 0.000 0.000) 0.000 5.449 ( 0.000 0.000 0.000) 0.000 5.459 ( 0.000 0.000 0.000) 0.000 5.571 ( 0.000 0.000 0.000) 0.000 5.631 ( 0.000 0.000 0.000) 0.000 5.691 ( 0.000 0.000 0.000) 0.000 5.697 ( 0.000 0.000 0.000) 0.000 5.872 ( 0.000 0.000 0.000) 0.000 5.892 ( 0.000 0.000 0.000) 0.000 6.155 ( 0.000 0.000 0.000) 0.000 6.155 ( 0.000 0.000 0.000) 0.000 6.251 ( 0.000 0.000 0.000) 0.000 6.280 ( 0.000 0.000 0.000) 0.000 6.313 ( 0.000 0.000 0.000) 0.000 6.351 ( 0.000 0.000 0.000) 0.000 6.405 ( 0.000 0.000 0.000) 0.000 6.524 ( 0.000 0.000 0.000) 0.000 6.603 ( 0.000 0.000 0.000) 0.000 6.605 ( 0.000 0.000 0.000) 0.000 6.675 ( 0.000 0.000 0.000) 0.000 6.708 ( 0.000 0.000 0.000) 0.000 7.034 ( 0.000 0.000 0.000) 0.000 7.042 ( 0.000 0.000 0.000) 0.000 7.072 ( 0.000 0.000 0.000) 0.000 7.121 ( 0.000 0.000 0.000) 0.000 7.352 ( 0.000 0.000 0.000) 0.000 7.438 ( 0.000 0.000 0.000) 0.000 7.540 ( 0.000 0.000 0.000) 0.000 7.596 ( 0.000 0.000 0.000) 0.000 7.727 ( 0.000 0.000 0.000) 0.000 7.812 ( 0.000 0.000 0.000) 0.000 7.834 ( 0.000 0.000 0.000) 0.000 7.890 ( 0.000 0.000 0.000) 0.000 7.951 ( 0.000 0.000 0.000) 0.000 7.968 ( 0.000 0.000 0.000) 0.000 8.120 ( 0.000 0.000 0.000) 0.000 8.128 ( 0.000 0.000 0.000) 0.000 8.145 ( 0.000 0.000 0.000) 0.000 8.166 ( 0.000 0.000 0.000) 0.000 8.192 ( 0.000 0.000 0.000) 0.000 8.327 ( 0.000 0.000 0.000) 0.000 8.374 ( 0.000 0.000 0.000) 0.000 8.395 ( 0.000 0.000 0.000) 0.000 8.498 ( 0.000 0.000 0.000) 0.000 8.505 ( 0.000 0.000 0.000) 0.000 8.619 ( 0.000 0.000 0.000) 0.000 8.651 ( 0.000 0.000 0.000) 0.000 8.875 ( 0.000 0.000 0.000) 0.000 8.920 ( 0.000 0.000 0.000) 0.000 9.012 ( 0.000 0.000 0.000) 0.000 9.015 ( 0.000 0.000 0.000) 0.000 9.118 ( 0.000 0.000 0.000) 0.000 9.199 ( 0.000 0.000 0.000) 0.000 9.199 ( 0.000 0.000 0.000) 0.000 9.218 ( 0.000 0.000 0.000) 0.000 9.240 ( 0.000 0.000 0.000) 0.000 9.498 ( 0.000 0.000 0.000) 0.000 9.499 ( 0.000 0.000 0.000) 0.000 9.554 ( 0.000 0.000 0.000) 0.000 9.587 ( 0.000 0.000 0.000) 0.000 9.785 ( 0.000 0.000 0.000) 0.000 9.792 ( 0.000 0.000 0.000) 0.000 9.825 ( 0.000 0.000 0.000) 0.000 9.881 ( 0.000 0.000 0.000) 0.000 10.024 ( 0.000 0.000 0.000) 0.000 10.076 ( 0.000 0.000 0.000) 0.000 10.449 ( 0.000 0.000 0.000) 0.000 10.575 ( 0.000 0.000 0.000) 0.000 10.594 ( 0.000 0.000 0.000) 0.000 10.646 ( 0.000 0.000 0.000) 0.000 10.740 ( 0.000 0.000 0.000) 0.000 10.856 ( 0.000 0.000 0.000) 0.000 10.911 ( 0.000 0.000 0.000) 0.000 10.948 ( 0.000 0.000 0.000) 0.000 10.999 ( 0.000 0.000 0.000) 0.000 11.047 ( 0.000 0.000 0.000) 0.000 11.078 ( 0.000 0.000 0.000) 0.000 11.218 ( 0.000 0.000 0.000) 0.000 11.315 ( 0.000 0.000 0.000) 0.000 11.317 ( 0.000 0.000 0.000) 0.000 11.319 ( 0.000 0.000 0.000) 0.000 11.335 ( 0.000 0.000 0.000) 0.000 11.364 ( 0.000 0.000 0.000) 0.000 11.440 ( 0.000 0.000 0.000) 0.000 11.669 ( 0.000 0.000 0.000) 0.000 11.717 ( 0.000 0.000 0.000) 0.000 11.784 ( 0.000 0.000 0.000) 0.000 11.795 ( 0.000 0.000 0.000) 0.000 11.905 ( 0.000 0.000 0.000) 0.000 11.931 ( 0.000 0.000 0.000) 0.000 11.933 ( 0.000 0.000 0.000) 0.000 12.194 ( 0.000 0.000 0.000) 0.000 12.863 ( 0.000 0.000 0.000) 0.000 13.042 ( 0.000 0.000 0.000) 0.000 13.055 ( 0.000 0.000 0.000) 0.000 13.078 ( 0.000 0.000 0.000) 0.000 13.180 ( 0.000 0.000 0.000) 0.000 13.427 ( 0.000 0.000 0.000) 0.000 13.477 ( 0.000 0.000 0.000) 0.000 13.501 ( 0.000 0.000 0.000) 0.000 13.608 ( 0.000 0.000 0.000) 0.000 14.164 ( 0.000 0.000 0.000) 0.000 14.323 ( 0.000 0.000 0.000) 0.000 14.604 ( 0.000 0.000 0.000) 0.000 15.368 ( 0.000 0.000 0.000) 0.000 15.403 ( 0.000 0.000 0.000) 0.000 16.005 ( 0.000 0.000 0.000) 0.000 16.012 ( 0.000 0.000 0.000) 0.000 16.030 ( 0.000 0.000 0.000) 0.000 16.043 ( 0.000 0.000 0.000) 0.000 16.152 ( 0.000 0.000 0.000) 0.000 16.155 ( 0.000 0.000 0.000) 0.000 16.535 ( 0.000 0.000 0.000) 0.000 16.764 ( 0.000 0.000 0.000) 0.000 16.806 ( 0.000 0.000 0.000) 0.000 16.859 ( 0.000 0.000 0.000) 0.000 16.927 ( 0.000 0.000 0.000) 0.000 17.028 ( 0.000 0.000 0.000) 0.000 17.049 ( 0.000 0.000 0.000) 0.000 17.274 ( 0.000 0.000 0.000) 0.000 17.597 ( 0.000 0.000 0.000) 0.000 17.684 ( 0.000 0.000 0.000) 0.000 18.186 ( 0.000 0.000 0.000) 0.000 18.409 ( 0.000 0.000 0.000) 0.000 18.691 ( 0.000 0.000 0.000) 0.000 18.747 ( 0.000 0.000 0.000) 0.000 18.809 ( 0.000 0.000 0.000) 0.000 19.143 ( 0.000 0.000 0.000) 0.000 19.357 ( 0.000 0.000 0.000) 0.000 19.528 ( 0.000 0.000 0.000) 0.000 19.740 ( 0.000 0.000 0.000) 0.000 19.790 ( 0.000 0.000 0.000) 0.000 20.376 ( 0.000 0.000 0.000) 0.000 20.838 ( 0.000 0.000 0.000) 0.000 22.427 ( 0.000 0.000 0.000) 0.000 22.491 ( 0.000 0.000 0.000) 0.000 23.261 ( 0.000 0.000 0.000) 0.000 23.399 ( 0.000 0.000 0.000) 0.000 23.431 ( 0.000 0.000 0.000) 0.000 23.460 ( 0.000 0.000 0.000) 0.000 23.585 ( 0.000 0.000 0.000) 0.000 24.013 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/30) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( 24.664 0.000 0.000) 24.664 0.634 ( 32.789 0.000 0.000) 32.789 1.227 ( 55.922 0.000 0.000) 55.922 1.556 ( -5.205 0.000 0.000) 5.205 1.919 ( 12.112 0.000 0.000) 12.112 1.960 ( 7.566 0.000 0.000) 7.566 1.972 ( 1.154 0.000 0.000) 1.154 2.015 ( 18.946 0.000 0.000) 18.946 2.599 ( -22.049 0.000 0.000) 22.049 2.641 ( -6.270 0.000 0.000) 6.270 2.694 ( -4.545 0.000 0.000) 4.545 2.724 ( 4.743 0.000 0.000) 4.743 2.802 ( -15.994 0.000 0.000) 15.994 2.905 ( -20.059 0.000 0.000) 20.059 2.940 ( 2.971 0.000 0.000) 2.971 2.988 ( -14.438 0.000 0.000) 14.438 3.085 ( -0.417 0.000 0.000) 0.417 3.105 ( -5.883 0.000 0.000) 5.883 3.174 ( -3.032 0.000 0.000) 3.032 3.281 ( -9.417 0.000 0.000) 9.417 3.287 ( -6.149 0.000 0.000) 6.149 3.619 ( -3.098 0.000 0.000) 3.098 3.698 ( 16.478 0.000 0.000) 16.478 3.718 ( 4.576 0.000 0.000) 4.576 3.938 ( -9.848 0.000 0.000) 9.848 4.017 ( 8.122 0.000 0.000) 8.122 4.031 ( 17.702 0.000 0.000) 17.702 4.192 ( 9.777 0.000 0.000) 9.777 4.195 ( 12.945 0.000 0.000) 12.945 4.485 ( -1.434 0.000 0.000) 1.434 4.621 ( 0.020 0.000 0.000) 0.020 4.698 ( -5.820 0.000 0.000) 5.820 4.782 ( -4.559 0.000 0.000) 4.559 4.831 ( -0.169 0.000 0.000) 0.169 4.948 ( -4.280 0.000 0.000) 4.280 5.022 ( 6.577 0.000 0.000) 6.577 5.037 ( -11.661 0.000 0.000) 11.661 5.120 ( -8.278 0.000 0.000) 8.278 5.349 ( -4.434 0.000 0.000) 4.434 5.446 ( 7.325 0.000 0.000) 7.325 5.470 ( 6.652 0.000 0.000) 6.652 5.541 ( -5.639 0.000 0.000) 5.639 5.668 ( -1.934 0.000 0.000) 1.934 5.684 ( 9.070 0.000 0.000) 9.070 5.774 ( 1.267 0.000 0.000) 1.267 5.924 ( -1.080 0.000 0.000) 1.080 5.948 ( 2.489 0.000 0.000) 2.489 6.153 ( -1.156 0.000 0.000) 1.156 6.164 ( 2.092 0.000 0.000) 2.092 6.174 ( -4.955 0.000 0.000) 4.955 6.349 ( 2.492 0.000 0.000) 2.492 6.387 ( -0.850 0.000 0.000) 0.850 6.447 ( -5.880 0.000 0.000) 5.880 6.474 ( -9.064 0.000 0.000) 9.064 6.557 ( 17.393 0.000 0.000) 17.393 6.599 ( -11.315 0.000 0.000) 11.315 6.642 ( -1.758 0.000 0.000) 1.758 6.717 ( 8.632 0.000 0.000) 8.632 6.823 ( -3.454 0.000 0.000) 3.454 6.924 ( -12.223 0.000 0.000) 12.223 7.061 ( 2.532 0.000 0.000) 2.532 7.097 ( -1.612 0.000 0.000) 1.612 7.261 ( 11.704 0.000 0.000) 11.704 7.408 ( 3.537 0.000 0.000) 3.537 7.476 ( 3.730 0.000 0.000) 3.730 7.504 ( -9.526 0.000 0.000) 9.526 7.614 ( 2.597 0.000 0.000) 2.597 7.666 ( -9.255 0.000 0.000) 9.255 7.766 ( 3.244 0.000 0.000) 3.244 7.768 ( -8.473 0.000 0.000) 8.473 7.834 ( -1.140 0.000 0.000) 1.140 7.849 ( -1.408 0.000 0.000) 1.408 8.072 ( -9.862 0.000 0.000) 9.862 8.092 ( 4.312 0.000 0.000) 4.312 8.115 ( -5.269 0.000 0.000) 5.269 8.143 ( -0.163 0.000 0.000) 0.163 8.243 ( -3.123 0.000 0.000) 3.123 8.243 ( 1.615 0.000 0.000) 1.615 8.253 ( -0.290 0.000 0.000) 0.290 8.318 ( -7.290 0.000 0.000) 7.290 8.380 ( -1.046 0.000 0.000) 1.046 8.412 ( -1.653 0.000 0.000) 1.653 8.458 ( 10.651 0.000 0.000) 10.651 8.626 ( -5.361 0.000 0.000) 5.361 8.822 ( 9.843 0.000 0.000) 9.843 8.847 ( 6.305 0.000 0.000) 6.305 9.035 ( 1.953 0.000 0.000) 1.953 9.043 ( -8.379 0.000 0.000) 8.379 9.056 ( 2.185 0.000 0.000) 2.185 9.146 ( 13.991 0.000 0.000) 13.991 9.184 ( -0.688 0.000 0.000) 0.688 9.218 ( 0.357 0.000 0.000) 0.357 9.318 ( 8.031 0.000 0.000) 8.031 9.449 ( -4.608 0.000 0.000) 4.608 9.452 ( 0.682 0.000 0.000) 0.682 9.469 ( -2.441 0.000 0.000) 2.441 9.532 ( -4.796 0.000 0.000) 4.796 9.626 ( 2.950 0.000 0.000) 2.950 9.812 ( 2.527 0.000 0.000) 2.527 9.825 ( -0.158 0.000 0.000) 0.158 9.885 ( 7.242 0.000 0.000) 7.242 9.976 ( 1.827 0.000 0.000) 1.827 10.026 ( 0.376 0.000 0.000) 0.376 10.121 ( 3.359 0.000 0.000) 3.359 10.449 ( -0.493 0.000 0.000) 0.493 10.506 ( -15.950 0.000 0.000) 15.950 10.556 ( -2.634 0.000 0.000) 2.634 10.626 ( -15.175 0.000 0.000) 15.175 10.707 ( -1.160 0.000 0.000) 1.160 10.720 ( 3.035 0.000 0.000) 3.035 10.830 ( -2.774 0.000 0.000) 2.774 10.862 ( -4.168 0.000 0.000) 4.168 10.986 ( -1.343 0.000 0.000) 1.343 11.002 ( -3.328 0.000 0.000) 3.328 11.049 ( -4.250 0.000 0.000) 4.250 11.099 ( 2.651 0.000 0.000) 2.651 11.199 ( -5.528 0.000 0.000) 5.528 11.206 ( -4.815 0.000 0.000) 4.815 11.288 ( -2.995 0.000 0.000) 2.995 11.426 ( -2.954 0.000 0.000) 2.954 11.474 ( 7.441 0.000 0.000) 7.441 11.642 ( 6.374 0.000 0.000) 6.374 11.752 ( -0.084 0.000 0.000) 0.084 11.778 ( -0.371 0.000 0.000) 0.371 11.879 ( -1.960 0.000 0.000) 1.960 11.879 ( -1.271 0.000 0.000) 1.271 11.903 ( -2.399 0.000 0.000) 2.399 12.137 ( -5.231 0.000 0.000) 5.231 12.259 ( 23.140 0.000 0.000) 23.140 12.539 ( 6.768 0.000 0.000) 6.768 12.859 ( -0.797 0.000 0.000) 0.797 13.095 ( 0.314 0.000 0.000) 0.314 13.211 ( 2.844 0.000 0.000) 2.844 13.402 ( 19.225 0.000 0.000) 19.225 13.432 ( -0.058 0.000 0.000) 0.058 13.493 ( -0.584 0.000 0.000) 0.584 13.504 ( 7.521 0.000 0.000) 7.521 13.515 ( -1.644 0.000 0.000) 1.644 13.595 ( -1.263 0.000 0.000) 1.263 14.036 ( -10.521 0.000 0.000) 10.521 14.729 ( 15.758 0.000 0.000) 15.758 15.435 ( 6.143 0.000 0.000) 6.143 15.486 ( 7.525 0.000 0.000) 7.525 15.823 ( 5.383 0.000 0.000) 5.383 15.915 ( -6.006 0.000 0.000) 6.006 15.939 ( -4.845 0.000 0.000) 4.845 16.066 ( 0.725 0.000 0.000) 0.725 16.083 ( 0.831 0.000 0.000) 0.831 16.154 ( 0.276 0.000 0.000) 0.276 16.429 ( 2.476 0.000 0.000) 2.476 16.572 ( 3.276 0.000 0.000) 3.276 16.696 ( -5.131 0.000 0.000) 5.131 16.811 ( -4.126 0.000 0.000) 4.126 16.814 ( -3.693 0.000 0.000) 3.693 16.991 ( -7.775 0.000 0.000) 7.775 16.992 ( -3.392 0.000 0.000) 3.392 17.248 ( 0.469 0.000 0.000) 0.469 17.472 ( -2.559 0.000 0.000) 2.559 17.639 ( 6.218 0.000 0.000) 6.218 17.739 ( 5.080 0.000 0.000) 5.080 18.242 ( 5.175 0.000 0.000) 5.175 18.462 ( 3.552 0.000 0.000) 3.552 18.531 ( -25.160 0.000 0.000) 25.160 18.574 ( -11.040 0.000 0.000) 11.040 18.947 ( -0.844 0.000 0.000) 0.844 19.290 ( -6.014 0.000 0.000) 6.014 19.501 ( -2.008 0.000 0.000) 2.008 19.685 ( -4.845 0.000 0.000) 4.845 20.292 ( 29.305 0.000 0.000) 29.305 20.387 ( 1.061 0.000 0.000) 1.061 20.462 ( -0.112 0.000 0.000) 0.112 20.869 ( 2.441 0.000 0.000) 2.441 22.477 ( 4.759 0.000 0.000) 4.759 23.132 ( -14.378 0.000 0.000) 14.378 23.307 ( 4.257 0.000 0.000) 4.257 23.482 ( 2.076 0.000 0.000) 2.076 23.568 ( -1.597 0.000 0.000) 1.597 23.638 ( 8.893 0.000 0.000) 8.893 23.742 ( -3.839 0.000 0.000) 3.839 23.972 ( -3.542 0.000 0.000) 3.542 ======================= Grid point 2 (3/30) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( 20.168 0.000 0.000) 20.168 1.327 ( 33.808 0.000 0.000) 33.808 1.337 ( -13.216 0.000 0.000) 13.216 1.951 ( -18.851 0.000 0.000) 18.851 2.094 ( 17.985 0.000 0.000) 17.985 2.155 ( 9.531 0.000 0.000) 9.531 2.158 ( -3.713 0.000 0.000) 3.713 2.282 ( -2.472 0.000 0.000) 2.472 2.452 ( 37.359 0.000 0.000) 37.359 2.515 ( -10.446 0.000 0.000) 10.446 2.543 ( -10.973 0.000 0.000) 10.973 2.592 ( -6.718 0.000 0.000) 6.718 2.612 ( 12.190 0.000 0.000) 12.190 2.729 ( -1.844 0.000 0.000) 1.844 2.864 ( 4.354 0.000 0.000) 4.354 2.999 ( -2.522 0.000 0.000) 2.522 3.032 ( -5.735 0.000 0.000) 5.735 3.036 ( -0.312 0.000 0.000) 0.312 3.063 ( -2.632 0.000 0.000) 2.632 3.090 ( -3.810 0.000 0.000) 3.810 3.130 ( -8.416 0.000 0.000) 8.416 3.409 ( -32.891 0.000 0.000) 32.891 3.621 ( 3.872 0.000 0.000) 3.872 3.751 ( -7.993 0.000 0.000) 7.993 4.018 ( 12.878 0.000 0.000) 12.878 4.153 ( 1.149 0.000 0.000) 1.149 4.311 ( 7.191 0.000 0.000) 7.191 4.395 ( -4.315 0.000 0.000) 4.315 4.399 ( 9.458 0.000 0.000) 9.458 4.473 ( 12.711 0.000 0.000) 12.711 4.563 ( -6.696 0.000 0.000) 6.696 4.653 ( -4.775 0.000 0.000) 4.775 4.678 ( 4.311 0.000 0.000) 4.311 4.810 ( -8.846 0.000 0.000) 8.846 4.810 ( -1.569 0.000 0.000) 1.569 4.846 ( -6.586 0.000 0.000) 6.586 5.037 ( 0.962 0.000 0.000) 0.962 5.093 ( -1.276 0.000 0.000) 1.276 5.455 ( 11.474 0.000 0.000) 11.474 5.515 ( 4.324 0.000 0.000) 4.324 5.615 ( -3.843 0.000 0.000) 3.843 5.618 ( 0.280 0.000 0.000) 0.280 5.649 ( 12.191 0.000 0.000) 12.191 5.781 ( 7.208 0.000 0.000) 7.208 5.863 ( -6.234 0.000 0.000) 6.234 5.871 ( 6.745 0.000 0.000) 6.745 5.960 ( 1.585 0.000 0.000) 1.585 6.063 ( -6.845 0.000 0.000) 6.845 6.087 ( -3.645 0.000 0.000) 3.645 6.192 ( -16.578 0.000 0.000) 16.578 6.216 ( 3.364 0.000 0.000) 3.364 6.346 ( -5.371 0.000 0.000) 5.371 6.384 ( 0.923 0.000 0.000) 0.923 6.414 ( 3.244 0.000 0.000) 3.244 6.424 ( -4.150 0.000 0.000) 4.150 6.568 ( -16.256 0.000 0.000) 16.256 6.651 ( 2.676 0.000 0.000) 2.676 6.734 ( -4.810 0.000 0.000) 4.810 6.846 ( 8.133 0.000 0.000) 8.133 6.997 ( 19.282 0.000 0.000) 19.282 6.999 ( -6.882 0.000 0.000) 6.882 7.153 ( 6.258 0.000 0.000) 6.258 7.308 ( -8.597 0.000 0.000) 8.597 7.327 ( -9.149 0.000 0.000) 9.149 7.464 ( 2.425 0.000 0.000) 2.425 7.528 ( -4.315 0.000 0.000) 4.315 7.582 ( 6.434 0.000 0.000) 6.434 7.711 ( 6.454 0.000 0.000) 6.454 7.721 ( 3.622 0.000 0.000) 3.622 7.758 ( -9.030 0.000 0.000) 9.030 7.805 ( -5.126 0.000 0.000) 5.126 7.832 ( -3.155 0.000 0.000) 3.155 7.849 ( 4.861 0.000 0.000) 4.861 7.990 ( -9.940 0.000 0.000) 9.940 8.115 ( -2.307 0.000 0.000) 2.307 8.124 ( -4.220 0.000 0.000) 4.220 8.231 ( 2.855 0.000 0.000) 2.855 8.241 ( 0.086 0.000 0.000) 0.086 8.243 ( 5.734 0.000 0.000) 5.734 8.352 ( -2.879 0.000 0.000) 2.879 8.368 ( 12.943 0.000 0.000) 12.943 8.449 ( 1.701 0.000 0.000) 1.701 8.497 ( -4.869 0.000 0.000) 4.869 8.678 ( -2.041 0.000 0.000) 2.041 8.813 ( -2.191 0.000 0.000) 2.191 8.984 ( -3.777 0.000 0.000) 3.777 9.031 ( 5.919 0.000 0.000) 5.919 9.034 ( 9.375 0.000 0.000) 9.375 9.137 ( 3.488 0.000 0.000) 3.488 9.162 ( -3.084 0.000 0.000) 3.084 9.205 ( -0.713 0.000 0.000) 0.713 9.314 ( -6.753 0.000 0.000) 6.753 9.410 ( 1.210 0.000 0.000) 1.210 9.419 ( -1.810 0.000 0.000) 1.810 9.422 ( 1.119 0.000 0.000) 1.119 9.435 ( -2.892 0.000 0.000) 2.892 9.459 ( 10.048 0.000 0.000) 10.048 9.644 ( -4.160 0.000 0.000) 4.160 9.816 ( -0.336 0.000 0.000) 0.336 9.840 ( -1.866 0.000 0.000) 1.866 9.996 ( 2.841 0.000 0.000) 2.841 10.029 ( -0.486 0.000 0.000) 0.486 10.070 ( 6.836 0.000 0.000) 6.836 10.161 ( -0.846 0.000 0.000) 0.846 10.190 ( -0.660 0.000 0.000) 0.660 10.344 ( -9.907 0.000 0.000) 9.907 10.520 ( 0.729 0.000 0.000) 0.729 10.548 ( -1.526 0.000 0.000) 1.526 10.750 ( 4.084 0.000 0.000) 4.084 10.765 ( -2.146 0.000 0.000) 2.146 10.778 ( -3.091 0.000 0.000) 3.091 10.786 ( 1.670 0.000 0.000) 1.670 10.948 ( -1.815 0.000 0.000) 1.815 10.965 ( -3.783 0.000 0.000) 3.783 11.001 ( 2.939 0.000 0.000) 2.939 11.091 ( -5.079 0.000 0.000) 5.079 11.149 ( 0.044 0.000 0.000) 0.044 11.184 ( 2.708 0.000 0.000) 2.708 11.215 ( -1.020 0.000 0.000) 1.020 11.326 ( -6.172 0.000 0.000) 6.172 11.619 ( 6.315 0.000 0.000) 6.315 11.719 ( -3.256 0.000 0.000) 3.256 11.767 ( 3.362 0.000 0.000) 3.362 11.777 ( 0.334 0.000 0.000) 0.334 11.853 ( -0.753 0.000 0.000) 0.753 11.859 ( -1.423 0.000 0.000) 1.423 11.869 ( 3.154 0.000 0.000) 3.154 12.001 ( -7.456 0.000 0.000) 7.456 12.682 ( 18.866 0.000 0.000) 18.866 12.693 ( 7.303 0.000 0.000) 7.303 12.812 ( -4.034 0.000 0.000) 4.034 13.003 ( -10.765 0.000 0.000) 10.765 13.289 ( 4.535 0.000 0.000) 4.535 13.384 ( -4.288 0.000 0.000) 4.288 13.480 ( 0.729 0.000 0.000) 0.729 13.488 ( -0.058 0.000 0.000) 0.058 13.517 ( 1.717 0.000 0.000) 1.717 13.560 ( -2.081 0.000 0.000) 2.081 13.766 ( 5.608 0.000 0.000) 5.608 13.847 ( -5.798 0.000 0.000) 5.798 15.324 ( 36.719 0.000 0.000) 36.719 15.595 ( 8.764 0.000 0.000) 8.764 15.683 ( 11.495 0.000 0.000) 11.495 15.771 ( -7.984 0.000 0.000) 7.984 15.804 ( -9.506 0.000 0.000) 9.506 15.951 ( 6.114 0.000 0.000) 6.114 16.012 ( -11.699 0.000 0.000) 11.699 16.046 ( -2.818 0.000 0.000) 2.818 16.176 ( 2.513 0.000 0.000) 2.513 16.369 ( -20.709 0.000 0.000) 20.709 16.531 ( 7.832 0.000 0.000) 7.832 16.653 ( 4.290 0.000 0.000) 4.290 16.720 ( -6.597 0.000 0.000) 6.597 16.769 ( -10.185 0.000 0.000) 10.185 16.801 ( 3.699 0.000 0.000) 3.699 16.900 ( -5.152 0.000 0.000) 5.152 17.309 ( 4.319 0.000 0.000) 4.319 17.400 ( -4.214 0.000 0.000) 4.214 17.882 ( 8.771 0.000 0.000) 8.771 17.891 ( 17.025 0.000 0.000) 17.025 18.114 ( -14.670 0.000 0.000) 14.670 18.267 ( -17.869 0.000 0.000) 17.869 18.377 ( 7.055 0.000 0.000) 7.055 18.484 ( -2.338 0.000 0.000) 2.338 19.004 ( 5.158 0.000 0.000) 5.158 19.141 ( -7.699 0.000 0.000) 7.699 19.488 ( 1.658 0.000 0.000) 1.658 19.570 ( -5.616 0.000 0.000) 5.616 20.417 ( 1.695 0.000 0.000) 1.695 20.449 ( -1.217 0.000 0.000) 1.217 20.748 ( 14.189 0.000 0.000) 14.189 20.894 ( -1.407 0.000 0.000) 1.407 22.619 ( 9.097 0.000 0.000) 9.097 22.847 ( -12.873 0.000 0.000) 12.873 23.417 ( 5.796 0.000 0.000) 5.796 23.517 ( -3.584 0.000 0.000) 3.584 23.542 ( 3.821 0.000 0.000) 3.821 23.641 ( -5.487 0.000 0.000) 5.487 23.785 ( 5.696 0.000 0.000) 5.696 23.887 ( -4.519 0.000 0.000) 4.519 ======================= Grid point 5 (4/30) ======================= q-point: ( 0.00 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( 0.000 25.565 0.000) 25.565 0.676 ( 0.000 33.623 0.000) 33.623 1.294 ( 0.000 62.589 0.000) 62.589 1.701 ( 0.000 10.550 0.000) 10.550 1.883 ( 0.000 9.827 0.000) 9.827 1.965 ( 0.000 7.902 0.000) 7.902 2.031 ( 0.000 6.206 0.000) 6.206 2.072 ( 0.000 24.402 0.000) 24.402 2.689 ( 0.000 -1.492 0.000) 1.492 2.715 ( 0.000 0.482 0.000) 0.482 2.772 ( 0.000 3.403 0.000) 3.403 2.894 ( 0.000 2.695 0.000) 2.695 2.971 ( 0.000 8.073 0.000) 8.073 3.049 ( 0.000 -3.260 0.000) 3.260 3.062 ( 0.000 -7.449 0.000) 7.449 3.082 ( 0.000 -7.044 0.000) 7.044 3.142 ( 0.000 4.297 0.000) 4.297 3.149 ( 0.000 -15.835 0.000) 15.835 3.204 ( 0.000 1.452 0.000) 1.452 3.292 ( 0.000 -1.233 0.000) 1.233 3.334 ( 0.000 -2.793 0.000) 2.793 3.388 ( 0.000 -8.498 0.000) 8.498 3.430 ( 0.000 -3.641 0.000) 3.641 3.656 ( 0.000 -0.348 0.000) 0.348 3.725 ( 0.000 -4.265 0.000) 4.265 3.752 ( 0.000 -15.327 0.000) 15.327 3.939 ( 0.000 -1.409 0.000) 1.409 4.077 ( 0.000 -0.312 0.000) 0.312 4.104 ( 0.000 2.130 0.000) 2.130 4.480 ( 0.000 -4.039 0.000) 4.039 4.629 ( 0.000 -13.784 0.000) 13.784 4.771 ( 0.000 -5.948 0.000) 5.948 4.779 ( 0.000 -1.574 0.000) 1.574 4.958 ( 0.000 -19.459 0.000) 19.459 4.974 ( 0.000 3.735 0.000) 3.735 5.009 ( 0.000 12.246 0.000) 12.246 5.089 ( 0.000 -10.613 0.000) 10.613 5.146 ( 0.000 -12.277 0.000) 12.277 5.359 ( 0.000 -2.874 0.000) 2.874 5.366 ( 0.000 1.640 0.000) 1.640 5.468 ( 0.000 -7.936 0.000) 7.936 5.480 ( 0.000 2.573 0.000) 2.573 5.482 ( 0.000 0.265 0.000) 0.265 5.667 ( 0.000 2.371 0.000) 2.371 5.801 ( 0.000 9.039 0.000) 9.039 5.914 ( 0.000 0.607 0.000) 0.607 5.960 ( 0.000 1.706 0.000) 1.706 6.102 ( 0.000 -5.048 0.000) 5.048 6.157 ( 0.000 -2.560 0.000) 2.560 6.190 ( 0.000 1.185 0.000) 1.185 6.264 ( 0.000 -1.574 0.000) 1.574 6.362 ( 0.000 8.553 0.000) 8.553 6.380 ( 0.000 7.928 0.000) 7.928 6.498 ( 0.000 2.125 0.000) 2.125 6.501 ( 0.000 -1.071 0.000) 1.071 6.632 ( 0.000 -7.284 0.000) 7.284 6.836 ( 0.000 11.470 0.000) 11.470 6.885 ( 0.000 24.012 0.000) 24.012 6.988 ( 0.000 9.523 0.000) 9.523 7.008 ( 0.000 -7.216 0.000) 7.216 7.009 ( 0.000 -3.269 0.000) 3.269 7.051 ( 0.000 -23.110 0.000) 23.110 7.190 ( 0.000 18.430 0.000) 18.430 7.208 ( 0.000 -25.508 0.000) 25.508 7.389 ( 0.000 -15.441 0.000) 15.441 7.456 ( 0.000 4.732 0.000) 4.732 7.593 ( 0.000 -0.783 0.000) 0.783 7.720 ( 0.000 -13.562 0.000) 13.562 7.733 ( 0.000 -9.130 0.000) 9.130 7.807 ( 0.000 7.575 0.000) 7.575 7.927 ( 0.000 -8.862 0.000) 8.862 7.951 ( 0.000 -11.671 0.000) 11.671 7.989 ( 0.000 1.217 0.000) 1.217 8.015 ( 0.000 4.817 0.000) 4.817 8.037 ( 0.000 -4.694 0.000) 4.694 8.148 ( 0.000 -4.558 0.000) 4.558 8.169 ( 0.000 4.766 0.000) 4.766 8.240 ( 0.000 -1.471 0.000) 1.471 8.243 ( 0.000 -7.374 0.000) 7.374 8.381 ( 0.000 6.655 0.000) 6.655 8.503 ( 0.000 -8.648 0.000) 8.648 8.535 ( 0.000 5.862 0.000) 5.862 8.586 ( 0.000 4.381 0.000) 4.381 8.667 ( 0.000 -1.649 0.000) 1.649 8.718 ( 0.000 7.048 0.000) 7.048 8.872 ( 0.000 -4.653 0.000) 4.653 8.929 ( 0.000 5.329 0.000) 5.329 8.944 ( 0.000 -11.319 0.000) 11.319 9.022 ( 0.000 2.235 0.000) 2.235 9.036 ( 0.000 -2.619 0.000) 2.619 9.114 ( 0.000 -0.524 0.000) 0.524 9.174 ( 0.000 -7.579 0.000) 7.579 9.270 ( 0.000 4.978 0.000) 4.978 9.349 ( 0.000 10.669 0.000) 10.669 9.412 ( 0.000 -7.583 0.000) 7.583 9.497 ( 0.000 -0.379 0.000) 0.379 9.615 ( 0.000 -2.893 0.000) 2.893 9.616 ( 0.000 2.950 0.000) 2.950 9.784 ( 0.000 -1.571 0.000) 1.571 9.826 ( 0.000 3.618 0.000) 3.618 9.879 ( 0.000 4.601 0.000) 4.601 9.972 ( 0.000 10.539 0.000) 10.539 10.032 ( 0.000 -2.727 0.000) 2.727 10.046 ( 0.000 2.159 0.000) 2.159 10.468 ( 0.000 1.958 0.000) 1.958 10.572 ( 0.000 -0.884 0.000) 0.884 10.677 ( 0.000 -5.560 0.000) 5.560 10.683 ( 0.000 -9.964 0.000) 9.964 10.739 ( 0.000 7.049 0.000) 7.049 10.833 ( 0.000 -12.631 0.000) 12.631 10.881 ( 0.000 2.077 0.000) 2.077 10.922 ( 0.000 -1.175 0.000) 1.175 11.004 ( 0.000 0.344 0.000) 0.344 11.021 ( 0.000 -4.902 0.000) 4.902 11.087 ( 0.000 -12.032 0.000) 12.032 11.121 ( 0.000 -7.724 0.000) 7.724 11.165 ( 0.000 -1.916 0.000) 1.916 11.261 ( 0.000 -2.519 0.000) 2.519 11.261 ( 0.000 -4.906 0.000) 4.906 11.308 ( 0.000 1.408 0.000) 1.408 11.359 ( 0.000 1.276 0.000) 1.276 11.389 ( 0.000 -0.402 0.000) 0.402 11.495 ( 0.000 1.159 0.000) 1.159 11.707 ( 0.000 3.499 0.000) 3.499 11.876 ( 0.000 0.455 0.000) 0.455 11.940 ( 0.000 7.699 0.000) 7.699 12.004 ( 0.000 11.838 0.000) 11.838 12.232 ( 0.000 4.622 0.000) 4.622 12.591 ( 0.000 23.524 0.000) 23.524 12.706 ( 0.000 -13.683 0.000) 13.683 12.970 ( 0.000 2.683 0.000) 2.683 13.032 ( 0.000 -3.232 0.000) 3.232 13.079 ( 0.000 4.507 0.000) 4.507 13.137 ( 0.000 7.276 0.000) 7.276 13.265 ( 0.000 4.933 0.000) 4.933 13.559 ( 0.000 5.785 0.000) 5.785 13.667 ( 0.000 5.813 0.000) 5.813 13.709 ( 0.000 29.230 0.000) 29.230 13.936 ( 0.000 -19.830 0.000) 19.830 14.204 ( 0.000 -10.574 0.000) 10.574 14.475 ( 0.000 -12.353 0.000) 12.353 14.545 ( 0.000 2.277 0.000) 2.277 15.400 ( 0.000 3.934 0.000) 3.934 15.767 ( 0.000 1.257 0.000) 1.257 15.793 ( 0.000 -19.401 0.000) 19.401 15.936 ( 0.000 -10.638 0.000) 10.638 16.018 ( 0.000 -1.762 0.000) 1.762 16.025 ( 0.000 -1.136 0.000) 1.136 16.182 ( 0.000 3.063 0.000) 3.063 16.223 ( 0.000 5.642 0.000) 5.642 16.530 ( 0.000 -0.386 0.000) 0.386 16.716 ( 0.000 -8.106 0.000) 8.106 16.801 ( 0.000 2.465 0.000) 2.465 16.855 ( 0.000 1.281 0.000) 1.281 16.913 ( 0.000 -8.171 0.000) 8.171 17.009 ( 0.000 8.530 0.000) 8.530 17.426 ( 0.000 12.314 0.000) 12.314 17.648 ( 0.000 -3.318 0.000) 3.318 17.653 ( 0.000 5.364 0.000) 5.364 18.012 ( 0.000 -13.626 0.000) 13.626 18.398 ( 0.000 2.730 0.000) 2.730 18.400 ( 0.000 -0.840 0.000) 0.840 18.784 ( 0.000 -2.529 0.000) 2.529 18.789 ( 0.000 5.242 0.000) 5.242 19.155 ( 0.000 2.400 0.000) 2.400 19.539 ( 0.000 16.276 0.000) 16.276 19.676 ( 0.000 -6.382 0.000) 6.382 19.722 ( 0.000 17.495 0.000) 17.495 19.821 ( 0.000 1.684 0.000) 1.684 20.127 ( 0.000 -1.949 0.000) 1.949 20.547 ( 0.000 14.726 0.000) 14.726 22.088 ( 0.000 -5.008 0.000) 5.008 22.429 ( 0.000 0.316 0.000) 0.316 22.504 ( 0.000 1.177 0.000) 1.177 23.197 ( 0.000 -6.060 0.000) 6.060 23.337 ( 0.000 -6.206 0.000) 6.206 23.412 ( 0.000 -1.004 0.000) 1.004 23.484 ( 0.000 1.618 0.000) 1.618 23.585 ( 0.000 -0.061 0.000) 0.061 24.096 ( 0.000 -7.712 0.000) 7.712 ======================= Grid point 6 (5/30) ======================= q-point: ( 0.20 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( 17.947 17.803 0.000) 25.279 1.065 ( 23.620 26.971 0.000) 35.852 1.627 ( 11.938 25.021 0.000) 27.723 1.667 ( 15.858 22.603 0.000) 27.611 2.011 ( 2.645 5.276 0.000) 5.902 2.052 ( 4.521 7.482 0.000) 8.741 2.062 ( 15.240 12.546 0.000) 19.740 2.194 ( 11.262 17.756 0.000) 21.026 2.539 ( -15.730 -6.206 0.000) 16.910 2.653 ( -6.008 1.046 0.000) 6.099 2.778 ( -13.915 -2.423 0.000) 14.124 2.779 ( -6.418 6.324 0.000) 9.011 2.783 ( -2.681 7.124 0.000) 7.612 2.897 ( -7.182 1.233 0.000) 7.287 2.914 ( -12.560 -6.016 0.000) 13.926 2.997 ( -4.005 3.568 0.000) 5.364 3.075 ( -0.174 -0.856 0.000) 0.873 3.099 ( -6.022 -0.730 0.000) 6.066 3.133 ( -4.822 -2.651 0.000) 5.502 3.277 ( -4.787 -0.220 0.000) 4.792 3.302 ( -3.481 0.468 0.000) 3.512 3.533 ( 2.723 -8.877 0.000) 9.286 3.618 ( 17.220 -8.043 0.000) 19.006 3.665 ( 4.985 -1.556 0.000) 5.222 3.859 ( 6.519 -13.745 0.000) 15.212 3.864 ( 6.347 -6.810 0.000) 9.310 4.015 ( -4.153 1.552 0.000) 4.434 4.103 ( 12.679 0.320 0.000) 12.683 4.195 ( 8.510 -1.077 0.000) 8.578 4.488 ( -1.549 -9.632 0.000) 9.756 4.557 ( -7.305 -0.109 0.000) 7.306 4.672 ( 1.686 -11.416 0.000) 11.540 4.830 ( -12.471 -14.448 0.000) 19.086 4.866 ( 1.757 0.348 0.000) 1.791 4.892 ( -6.054 11.969 0.000) 13.413 4.984 ( 0.328 -11.089 0.000) 11.094 5.080 ( 5.465 5.610 0.000) 7.832 5.108 ( -3.203 -4.024 0.000) 5.144 5.233 ( -12.150 -1.462 0.000) 12.238 5.400 ( 3.658 -1.845 0.000) 4.097 5.502 ( -3.402 -6.695 0.000) 7.509 5.514 ( 9.622 -3.704 0.000) 10.310 5.597 ( -0.229 -2.035 0.000) 2.048 5.620 ( 4.371 -1.572 0.000) 4.645 5.691 ( -4.409 1.156 0.000) 4.558 5.921 ( -5.579 -0.776 0.000) 5.633 6.027 ( 3.396 2.444 0.000) 4.184 6.068 ( 2.822 -8.016 0.000) 8.498 6.095 ( 0.233 -4.737 0.000) 4.743 6.165 ( -4.173 4.763 0.000) 6.333 6.312 ( 1.014 2.705 0.000) 2.889 6.338 ( -4.438 -1.809 0.000) 4.793 6.512 ( -8.443 -6.288 0.000) 10.527 6.527 ( -7.697 -0.464 0.000) 7.711 6.532 ( 10.565 8.975 0.000) 13.862 6.651 ( 13.521 -1.135 0.000) 13.569 6.753 ( -3.824 4.695 0.000) 6.055 6.838 ( -7.482 3.233 0.000) 8.151 6.886 ( -9.769 -2.647 0.000) 10.121 6.892 ( 0.323 15.279 0.000) 15.283 7.087 ( 2.321 -7.911 0.000) 8.244 7.159 ( 2.751 -1.549 0.000) 3.157 7.192 ( -5.670 -12.037 0.000) 13.306 7.194 ( 2.725 4.195 0.000) 5.003 7.364 ( 4.420 -14.870 0.000) 15.513 7.488 ( 2.447 2.087 0.000) 3.216 7.585 ( -9.618 -10.832 0.000) 14.486 7.602 ( 0.682 0.219 0.000) 0.716 7.726 ( -1.278 -2.902 0.000) 3.171 7.783 ( -1.198 3.143 0.000) 3.364 7.873 ( -4.834 -2.460 0.000) 5.424 7.892 ( -2.772 0.689 0.000) 2.857 8.012 ( -4.177 2.226 0.000) 4.733 8.036 ( 3.377 -4.788 0.000) 5.859 8.048 ( 3.979 -3.780 0.000) 5.488 8.101 ( -1.998 -4.628 0.000) 5.041 8.131 ( -0.092 -6.724 0.000) 6.724 8.153 ( 2.003 -1.140 0.000) 2.305 8.338 ( -3.299 1.633 0.000) 3.681 8.434 ( -9.504 6.406 0.000) 11.461 8.452 ( 8.606 5.387 0.000) 10.153 8.508 ( -0.702 2.516 0.000) 2.612 8.532 ( -2.733 5.403 0.000) 6.055 8.628 ( -2.838 -0.312 0.000) 2.855 8.737 ( 2.442 -2.509 0.000) 3.501 8.876 ( 1.873 0.586 0.000) 1.962 8.972 ( 2.981 -7.003 0.000) 7.611 9.044 ( -3.472 -0.399 0.000) 3.495 9.050 ( 1.602 -1.167 0.000) 1.982 9.090 ( 7.681 -2.948 0.000) 8.227 9.131 ( 7.565 -2.344 0.000) 7.920 9.256 ( -0.138 3.049 0.000) 3.052 9.357 ( -4.186 -6.189 0.000) 7.472 9.358 ( 3.802 -3.831 0.000) 5.397 9.411 ( 9.588 0.355 0.000) 9.594 9.468 ( -3.155 1.519 0.000) 3.502 9.626 ( 0.825 4.628 0.000) 4.701 9.634 ( 0.950 -3.906 0.000) 4.020 9.768 ( 1.768 -0.355 0.000) 1.803 9.856 ( -1.871 4.039 0.000) 4.452 9.878 ( 1.693 -1.417 0.000) 2.208 10.011 ( 1.874 6.941 0.000) 7.189 10.031 ( -0.608 -0.637 0.000) 0.881 10.070 ( 1.639 -2.123 0.000) 2.682 10.482 ( -19.578 -6.645 0.000) 20.675 10.483 ( 0.929 2.155 0.000) 2.347 10.549 ( -2.715 -1.112 0.000) 2.934 10.637 ( -3.014 0.770 0.000) 3.110 10.655 ( -0.129 -4.164 0.000) 4.166 10.762 ( 1.202 5.374 0.000) 5.507 10.836 ( -3.882 0.266 0.000) 3.891 10.875 ( -3.446 0.543 0.000) 3.488 10.979 ( -2.309 -1.960 0.000) 3.028 10.994 ( -0.402 0.936 0.000) 1.019 11.025 ( -2.017 -1.222 0.000) 2.359 11.084 ( 5.068 -1.500 0.000) 5.286 11.173 ( -4.205 -1.600 0.000) 4.499 11.230 ( -5.082 2.656 0.000) 5.734 11.291 ( -1.603 -0.358 0.000) 1.642 11.403 ( 3.818 -3.085 0.000) 4.908 11.413 ( 4.961 -3.173 0.000) 5.889 11.534 ( 8.979 -8.429 0.000) 12.315 11.667 ( 0.689 2.061 0.000) 2.173 11.715 ( 8.123 -7.881 0.000) 11.318 11.863 ( -0.979 -0.280 0.000) 1.018 11.949 ( 0.873 5.360 0.000) 5.430 11.977 ( -2.208 11.100 0.000) 11.317 12.136 ( -7.829 0.823 0.000) 7.873 12.582 ( 2.795 17.019 0.000) 17.247 12.756 ( 3.314 -8.845 0.000) 9.445 12.779 ( -3.924 14.556 0.000) 15.076 13.038 ( 0.156 -3.141 0.000) 3.145 13.239 ( 6.847 -4.730 0.000) 8.322 13.290 ( 1.845 4.457 0.000) 4.824 13.319 ( 8.238 -1.458 0.000) 8.366 13.562 ( 0.485 6.780 0.000) 6.798 13.645 ( -2.563 3.911 0.000) 4.676 13.836 ( 4.383 21.967 0.000) 22.400 13.853 ( -8.838 15.637 0.000) 17.962 13.877 ( -4.284 -12.875 0.000) 13.569 14.610 ( 17.982 -9.708 0.000) 20.435 15.068 ( 21.518 -23.433 0.000) 31.814 15.480 ( 7.480 2.822 0.000) 7.995 15.738 ( -5.063 -17.795 0.000) 18.502 15.785 ( 2.964 -1.283 0.000) 3.230 15.798 ( -9.007 -13.255 0.000) 16.026 16.010 ( -1.192 -2.867 0.000) 3.105 16.097 ( 2.089 -1.601 0.000) 2.632 16.235 ( 1.344 6.846 0.000) 6.977 16.314 ( 8.487 -2.765 0.000) 8.926 16.571 ( 3.596 -0.677 0.000) 3.659 16.661 ( -3.381 -4.546 0.000) 5.665 16.786 ( -4.313 -2.077 0.000) 4.787 16.809 ( -5.755 3.382 0.000) 6.676 16.972 ( 6.673 -6.544 0.000) 9.346 16.982 ( -2.147 7.660 0.000) 7.955 17.269 ( -11.668 9.314 0.000) 14.930 17.681 ( -0.301 -1.094 0.000) 1.134 17.751 ( 7.915 8.300 0.000) 11.469 17.908 ( -7.971 -1.577 0.000) 8.126 18.236 ( -3.870 9.516 0.000) 10.273 18.379 ( -4.263 -2.745 0.000) 5.070 18.684 ( -8.265 5.552 0.000) 9.956 18.738 ( -6.335 10.247 0.000) 12.047 19.015 ( -4.519 7.600 0.000) 8.842 19.266 ( -11.494 3.861 0.000) 12.126 19.548 ( -4.809 5.110 0.000) 7.017 19.651 ( -3.544 -2.928 0.000) 4.597 20.233 ( 18.547 0.462 0.000) 18.553 20.412 ( 13.526 -1.370 0.000) 13.595 20.619 ( 7.851 15.227 0.000) 17.132 21.237 ( -26.610 20.628 0.000) 33.669 22.486 ( 4.167 0.923 0.000) 4.268 23.093 ( -13.471 -3.864 0.000) 14.015 23.245 ( 3.408 -6.057 0.000) 6.950 23.252 ( 20.005 -26.635 0.000) 33.311 23.488 ( 1.869 0.614 0.000) 1.968 23.577 ( -0.604 -0.142 0.000) 0.620 23.606 ( 8.352 -2.943 0.000) 8.855 24.004 ( -6.912 -4.199 0.000) 8.087 ======================= Grid point 7 (6/30) ======================= q-point: ( 0.40 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.119 ( 18.235 12.176 0.000) 21.927 1.432 ( -9.173 11.071 0.000) 14.377 1.576 ( 21.510 19.031 0.000) 28.721 2.029 ( -10.796 6.244 0.000) 12.472 2.189 ( -5.300 3.778 0.000) 6.508 2.198 ( 12.676 9.428 0.000) 15.798 2.211 ( 8.326 4.803 0.000) 9.612 2.319 ( -3.465 3.355 0.000) 4.823 2.477 ( -5.750 -1.605 0.000) 5.970 2.567 ( -9.586 2.292 0.000) 9.856 2.599 ( 1.119 7.089 0.000) 7.177 2.619 ( -9.694 4.628 0.000) 10.743 2.677 ( 32.908 10.760 0.000) 34.622 2.770 ( 6.214 5.324 0.000) 8.183 2.876 ( 2.195 1.774 0.000) 2.822 3.010 ( 1.555 -0.665 0.000) 1.691 3.016 ( -4.136 -2.496 0.000) 4.831 3.058 ( -3.080 3.245 0.000) 4.474 3.077 ( -1.107 0.789 0.000) 1.359 3.124 ( -4.283 7.442 0.000) 8.587 3.208 ( -5.236 3.981 0.000) 6.578 3.421 ( -22.537 0.661 0.000) 22.547 3.648 ( 1.256 3.139 0.000) 3.381 3.759 ( -6.443 0.584 0.000) 6.470 3.988 ( 12.883 -4.238 0.000) 13.562 4.019 ( 7.812 -11.558 0.000) 13.951 4.131 ( 7.594 -15.163 0.000) 16.958 4.246 ( -2.537 -4.975 0.000) 5.585 4.330 ( 2.920 -7.480 0.000) 8.030 4.337 ( -5.569 -12.219 0.000) 13.428 4.552 ( -4.466 -5.940 0.000) 7.431 4.555 ( 0.205 -3.501 0.000) 3.507 4.743 ( -1.293 -5.035 0.000) 5.198 4.759 ( -4.539 7.632 0.000) 8.879 4.888 ( 1.186 3.967 0.000) 4.140 4.966 ( -5.878 6.687 0.000) 8.903 5.044 ( 2.944 -4.098 0.000) 5.046 5.142 ( -1.954 3.087 0.000) 3.654 5.264 ( 12.344 -13.515 0.000) 18.304 5.397 ( -2.434 -9.344 0.000) 9.656 5.499 ( 4.836 -7.041 0.000) 8.541 5.603 ( -4.687 -4.632 0.000) 6.590 5.635 ( 2.143 -9.993 0.000) 10.220 5.658 ( 0.895 -8.373 0.000) 8.420 5.802 ( 15.237 2.896 0.000) 15.510 5.860 ( 1.790 -5.210 0.000) 5.509 5.975 ( -6.477 -3.573 0.000) 7.397 6.091 ( -0.725 5.388 0.000) 5.436 6.122 ( -4.589 -4.772 0.000) 6.621 6.166 ( 3.767 -3.457 0.000) 5.113 6.206 ( -11.434 1.506 0.000) 11.532 6.238 ( -11.308 4.318 0.000) 12.104 6.319 ( -0.566 -0.030 0.000) 0.566 6.320 ( -3.786 -4.089 0.000) 5.573 6.650 ( 1.636 1.434 0.000) 2.175 6.694 ( -3.365 -3.826 0.000) 5.096 6.731 ( -3.013 7.632 0.000) 8.205 6.737 ( -2.281 12.982 0.000) 13.181 6.901 ( 4.108 -4.449 0.000) 6.055 6.934 ( 7.770 4.443 0.000) 8.951 7.022 ( -7.431 -10.877 0.000) 13.173 7.052 ( -4.936 -0.234 0.000) 4.942 7.203 ( 6.764 -0.592 0.000) 6.790 7.324 ( 7.451 -7.657 0.000) 10.684 7.393 ( -9.128 -7.942 0.000) 12.100 7.447 ( -2.192 -7.546 0.000) 7.858 7.558 ( 5.142 -3.029 0.000) 5.968 7.652 ( 4.495 5.343 0.000) 6.982 7.674 ( -4.490 -2.477 0.000) 5.128 7.751 ( -5.282 -2.227 0.000) 5.732 7.799 ( 3.432 -0.382 0.000) 3.453 7.912 ( 1.834 2.779 0.000) 3.330 7.920 ( -2.916 6.280 0.000) 6.925 7.961 ( -8.825 1.866 0.000) 9.020 8.130 ( 5.791 2.693 0.000) 6.387 8.150 ( 1.930 -7.435 0.000) 7.681 8.152 ( 3.378 -6.195 0.000) 7.056 8.243 ( -2.585 -0.017 0.000) 2.585 8.309 ( -0.070 4.108 0.000) 4.109 8.364 ( 9.795 -0.926 0.000) 9.839 8.408 ( -6.404 4.042 0.000) 7.573 8.465 ( -4.158 -2.298 0.000) 4.751 8.487 ( 1.634 6.808 0.000) 7.001 8.738 ( -5.862 4.631 0.000) 7.470 8.774 ( 0.543 -2.578 0.000) 2.634 8.814 ( 5.133 -5.092 0.000) 7.230 8.954 ( -0.788 -1.531 0.000) 1.722 9.001 ( -4.834 -0.587 0.000) 4.870 9.076 ( 4.599 -8.205 0.000) 9.406 9.179 ( -4.650 -7.938 0.000) 9.200 9.287 ( 4.928 -3.384 0.000) 5.978 9.333 ( 1.835 1.235 0.000) 2.212 9.351 ( 8.959 -6.978 0.000) 11.356 9.397 ( -1.236 5.120 0.000) 5.268 9.414 ( 1.906 3.734 0.000) 4.192 9.474 ( -2.761 -1.623 0.000) 3.202 9.633 ( -0.107 8.010 0.000) 8.011 9.654 ( -1.309 -0.083 0.000) 1.311 9.791 ( 0.842 0.036 0.000) 0.843 9.819 ( -1.562 2.590 0.000) 3.024 9.916 ( 2.697 -6.741 0.000) 7.261 9.990 ( -3.456 -3.516 0.000) 4.930 10.023 ( 1.593 1.149 0.000) 1.964 10.075 ( -1.766 -4.057 0.000) 4.425 10.298 ( 1.116 6.224 0.000) 6.323 10.398 ( -6.782 2.388 0.000) 7.190 10.569 ( 2.871 3.199 0.000) 4.299 10.605 ( -0.994 1.862 0.000) 2.111 10.694 ( 2.700 -4.525 0.000) 5.269 10.756 ( -2.850 -0.088 0.000) 2.851 10.776 ( -0.121 1.511 0.000) 1.516 10.813 ( -1.999 1.479 0.000) 2.486 10.977 ( -0.114 1.405 0.000) 1.410 10.978 ( -0.880 2.697 0.000) 2.837 11.001 ( 1.604 0.614 0.000) 1.718 11.080 ( -4.501 -0.693 0.000) 4.554 11.164 ( -0.089 1.226 0.000) 1.229 11.202 ( 1.018 -1.399 0.000) 1.730 11.247 ( 2.472 5.537 0.000) 6.064 11.372 ( -5.303 4.034 0.000) 6.663 11.515 ( 4.347 -5.729 0.000) 7.192 11.585 ( -2.477 -5.992 0.000) 6.484 11.756 ( 8.203 -4.600 0.000) 9.405 11.821 ( 2.459 -2.717 0.000) 3.665 11.843 ( -1.045 -2.464 0.000) 2.677 11.926 ( -4.612 5.918 0.000) 7.503 11.959 ( -0.302 5.725 0.000) 5.733 11.973 ( -5.009 1.178 0.000) 5.145 12.715 ( 6.760 3.672 0.000) 7.693 12.788 ( -0.771 -2.119 0.000) 2.255 12.828 ( 7.757 10.437 0.000) 13.004 12.997 ( -5.509 0.330 0.000) 5.518 13.305 ( 1.045 -2.736 0.000) 2.929 13.313 ( 0.155 2.035 0.000) 2.041 13.450 ( 4.959 -4.009 0.000) 6.377 13.550 ( -5.014 -1.836 0.000) 5.340 13.592 ( 1.976 8.511 0.000) 8.738 13.672 ( -5.812 12.039 0.000) 13.369 13.842 ( 1.452 1.876 0.000) 2.372 13.895 ( -2.005 10.192 0.000) 10.387 15.157 ( 28.185 -12.953 0.000) 31.018 15.394 ( 12.113 -18.655 0.000) 22.243 15.577 ( -13.652 -17.756 0.000) 22.397 15.599 ( -8.284 -16.961 0.000) 18.875 15.702 ( 14.153 3.324 0.000) 14.538 15.889 ( 6.573 -4.733 0.000) 8.100 15.947 ( -6.079 -2.970 0.000) 6.766 16.049 ( -7.349 -2.286 0.000) 7.696 16.295 ( 5.359 10.268 0.000) 11.583 16.467 ( 6.831 -4.060 0.000) 7.946 16.506 ( -14.140 8.093 0.000) 16.292 16.609 ( -7.702 -1.684 0.000) 7.884 16.656 ( 4.262 -1.898 0.000) 4.665 16.725 ( -2.323 -3.793 0.000) 4.448 16.946 ( -0.560 8.506 0.000) 8.525 17.000 ( -6.116 12.061 0.000) 13.523 17.219 ( 10.546 -5.613 0.000) 11.946 17.482 ( -13.816 1.014 0.000) 13.853 17.950 ( 7.282 1.319 0.000) 7.401 17.953 ( 9.852 4.001 0.000) 10.633 18.205 ( -3.163 5.065 0.000) 5.972 18.210 ( -8.449 7.512 0.000) 11.305 18.583 ( -2.487 7.292 0.000) 7.705 18.589 ( -4.950 12.047 0.000) 13.024 19.013 ( 2.734 2.607 0.000) 3.778 19.101 ( -5.783 -1.071 0.000) 5.881 19.503 ( 0.498 1.538 0.000) 1.617 19.561 ( -4.466 -0.829 0.000) 4.543 20.463 ( 6.405 4.532 0.000) 7.846 20.544 ( -0.388 7.340 0.000) 7.350 20.826 ( 8.859 6.714 0.000) 11.116 20.951 ( -5.846 5.319 0.000) 7.904 22.613 ( 8.224 -0.562 0.000) 8.243 22.823 ( -12.098 -2.288 0.000) 12.312 23.338 ( 4.800 -8.214 0.000) 9.514 23.406 ( -0.490 -13.934 0.000) 13.943 23.531 ( 2.140 -0.222 0.000) 2.152 23.564 ( -0.925 -1.372 0.000) 1.655 23.749 ( 5.829 -3.502 0.000) 6.800 23.866 ( -6.091 -3.255 0.000) 6.907 ======================= Grid point 10 (7/30) ======================= q-point: ( 0.00 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( 0.000 25.306 0.000) 25.306 1.316 ( 0.000 30.842 0.000) 30.842 1.979 ( 0.000 16.322 0.000) 16.322 2.132 ( 0.000 6.663 0.000) 6.663 2.139 ( 0.000 15.368 0.000) 15.368 2.212 ( 0.000 11.803 0.000) 11.803 2.366 ( 0.000 38.282 0.000) 38.282 2.520 ( 0.000 16.755 0.000) 16.755 2.531 ( 0.000 -9.496 0.000) 9.496 2.729 ( 0.000 0.920 0.000) 0.920 2.841 ( 0.000 2.850 0.000) 2.850 2.888 ( 0.000 -9.478 0.000) 9.478 2.939 ( 0.000 -5.913 0.000) 5.913 2.972 ( 0.000 1.568 0.000) 1.568 2.981 ( 0.000 3.066 0.000) 3.066 3.035 ( 0.000 5.326 0.000) 5.326 3.163 ( 0.000 9.756 0.000) 9.756 3.210 ( 0.000 -0.893 0.000) 0.893 3.237 ( 0.000 -6.581 0.000) 6.581 3.249 ( 0.000 1.149 0.000) 1.149 3.280 ( 0.000 6.283 0.000) 6.283 3.295 ( 0.000 2.553 0.000) 2.553 3.372 ( 0.000 -0.546 0.000) 0.546 3.568 ( 0.000 -4.875 0.000) 4.875 3.609 ( 0.000 -7.853 0.000) 7.853 3.673 ( 0.000 2.555 0.000) 2.555 3.811 ( 0.000 -10.237 0.000) 10.237 4.076 ( 0.000 -0.255 0.000) 0.255 4.136 ( 0.000 0.463 0.000) 0.463 4.326 ( 0.000 -14.906 0.000) 14.906 4.347 ( 0.000 -8.036 0.000) 8.036 4.556 ( 0.000 -17.959 0.000) 17.959 4.610 ( 0.000 -7.553 0.000) 7.553 4.668 ( 0.000 -10.896 0.000) 10.896 4.727 ( 0.000 -16.360 0.000) 16.360 4.771 ( 0.000 -23.684 0.000) 23.684 5.070 ( 0.000 5.501 0.000) 5.501 5.206 ( 0.000 5.983 0.000) 5.983 5.273 ( 0.000 -6.275 0.000) 6.275 5.322 ( 0.000 -6.646 0.000) 6.646 5.450 ( 0.000 5.389 0.000) 5.389 5.508 ( 0.000 2.507 0.000) 2.507 5.722 ( 0.000 1.787 0.000) 1.787 5.749 ( 0.000 9.930 0.000) 9.930 5.869 ( 0.000 -5.928 0.000) 5.928 5.937 ( 0.000 -4.524 0.000) 4.524 6.002 ( 0.000 8.313 0.000) 8.313 6.073 ( 0.000 10.787 0.000) 10.787 6.110 ( 0.000 -7.751 0.000) 7.751 6.151 ( 0.000 -0.467 0.000) 0.467 6.286 ( 0.000 -0.783 0.000) 0.783 6.369 ( 0.000 -13.374 0.000) 13.374 6.453 ( 0.000 -20.733 0.000) 20.733 6.464 ( 0.000 -3.810 0.000) 3.810 6.491 ( 0.000 -1.937 0.000) 1.937 6.585 ( 0.000 5.714 0.000) 5.714 6.702 ( 0.000 -1.635 0.000) 1.635 6.754 ( 0.000 -13.626 0.000) 13.626 6.784 ( 0.000 -6.978 0.000) 6.978 6.880 ( 0.000 -7.116 0.000) 7.116 7.026 ( 0.000 2.995 0.000) 2.995 7.112 ( 0.000 5.497 0.000) 5.497 7.213 ( 0.000 1.680 0.000) 1.680 7.246 ( 0.000 9.578 0.000) 9.578 7.415 ( 0.000 -13.310 0.000) 13.310 7.437 ( 0.000 10.366 0.000) 10.366 7.533 ( 0.000 -5.605 0.000) 5.605 7.564 ( 0.000 -5.957 0.000) 5.957 7.688 ( 0.000 -12.593 0.000) 12.593 7.767 ( 0.000 19.789 0.000) 19.789 7.772 ( 0.000 -7.482 0.000) 7.482 7.884 ( 0.000 -8.863 0.000) 8.863 7.956 ( 0.000 -3.619 0.000) 3.619 8.006 ( 0.000 12.008 0.000) 12.008 8.047 ( 0.000 -5.231 0.000) 5.231 8.073 ( 0.000 1.670 0.000) 1.670 8.172 ( 0.000 0.668 0.000) 0.668 8.234 ( 0.000 -1.414 0.000) 1.414 8.295 ( 0.000 -7.320 0.000) 7.320 8.300 ( 0.000 8.241 0.000) 8.241 8.507 ( 0.000 2.961 0.000) 2.961 8.542 ( 0.000 -6.383 0.000) 6.383 8.587 ( 0.000 -5.116 0.000) 5.116 8.689 ( 0.000 5.868 0.000) 5.868 8.753 ( 0.000 -6.823 0.000) 6.823 8.811 ( 0.000 -4.182 0.000) 4.182 8.830 ( 0.000 5.688 0.000) 5.688 8.913 ( 0.000 -8.135 0.000) 8.135 8.974 ( 0.000 -3.808 0.000) 3.808 9.026 ( 0.000 -7.001 0.000) 7.001 9.084 ( 0.000 -2.940 0.000) 2.940 9.154 ( 0.000 9.174 0.000) 9.174 9.211 ( 0.000 -8.326 0.000) 8.326 9.330 ( 0.000 -3.019 0.000) 3.019 9.461 ( 0.000 -9.960 0.000) 9.960 9.473 ( 0.000 -2.241 0.000) 2.241 9.539 ( 0.000 5.488 0.000) 5.488 9.705 ( 0.000 6.177 0.000) 6.177 9.711 ( 0.000 -3.013 0.000) 3.013 9.922 ( 0.000 5.486 0.000) 5.486 9.966 ( 0.000 3.494 0.000) 3.494 10.035 ( 0.000 3.886 0.000) 3.886 10.110 ( 0.000 3.576 0.000) 3.576 10.179 ( 0.000 8.546 0.000) 8.546 10.432 ( 0.000 -7.528 0.000) 7.528 10.516 ( 0.000 2.612 0.000) 2.612 10.542 ( 0.000 -1.603 0.000) 1.603 10.554 ( 0.000 -5.929 0.000) 5.929 10.695 ( 0.000 -2.649 0.000) 2.649 10.768 ( 0.000 -3.665 0.000) 3.665 10.912 ( 0.000 0.843 0.000) 0.843 10.940 ( 0.000 -2.418 0.000) 2.418 10.982 ( 0.000 -5.542 0.000) 5.542 10.993 ( 0.000 -1.907 0.000) 1.907 11.008 ( 0.000 7.934 0.000) 7.934 11.016 ( 0.000 -1.298 0.000) 1.298 11.147 ( 0.000 -0.397 0.000) 0.397 11.204 ( 0.000 -0.181 0.000) 0.181 11.236 ( 0.000 0.103 0.000) 0.103 11.320 ( 0.000 -2.270 0.000) 2.270 11.361 ( 0.000 -1.160 0.000) 1.160 11.413 ( 0.000 4.480 0.000) 4.480 11.525 ( 0.000 1.346 0.000) 1.346 11.766 ( 0.000 -9.162 0.000) 9.162 11.808 ( 0.000 5.727 0.000) 5.727 12.030 ( 0.000 1.371 0.000) 1.371 12.334 ( 0.000 18.232 0.000) 18.232 12.377 ( 0.000 9.534 0.000) 9.534 12.398 ( 0.000 -15.919 0.000) 15.919 12.784 ( 0.000 1.836 0.000) 1.836 12.917 ( 0.000 -9.782 0.000) 9.782 13.057 ( 0.000 4.646 0.000) 4.646 13.202 ( 0.000 6.925 0.000) 6.925 13.319 ( 0.000 10.073 0.000) 10.073 13.329 ( 0.000 1.394 0.000) 1.394 13.552 ( 0.000 -15.020 0.000) 15.020 13.727 ( 0.000 11.070 0.000) 11.070 13.828 ( 0.000 10.133 0.000) 10.133 13.984 ( 0.000 -9.486 0.000) 9.486 14.174 ( 0.000 -15.936 0.000) 15.936 14.333 ( 0.000 24.907 0.000) 24.907 14.590 ( 0.000 1.685 0.000) 1.685 15.320 ( 0.000 -26.289 0.000) 26.289 15.544 ( 0.000 -27.282 0.000) 27.282 15.575 ( 0.000 14.844 0.000) 14.844 15.808 ( 0.000 3.041 0.000) 3.041 15.970 ( 0.000 -2.290 0.000) 2.290 16.005 ( 0.000 -1.150 0.000) 1.150 16.254 ( 0.000 4.187 0.000) 4.187 16.355 ( 0.000 7.176 0.000) 7.176 16.530 ( 0.000 1.000 0.000) 1.000 16.553 ( 0.000 -4.997 0.000) 4.997 16.806 ( 0.000 0.048 0.000) 0.048 16.860 ( 0.000 -0.773 0.000) 0.773 16.977 ( 0.000 8.905 0.000) 8.905 17.259 ( 0.000 15.968 0.000) 15.968 17.582 ( 0.000 -2.390 0.000) 2.390 17.640 ( 0.000 8.154 0.000) 8.154 17.706 ( 0.000 -16.475 0.000) 16.475 17.791 ( 0.000 8.181 0.000) 8.181 18.377 ( 0.000 -1.453 0.000) 1.453 18.401 ( 0.000 -2.624 0.000) 2.624 18.706 ( 0.000 -5.474 0.000) 5.474 18.960 ( 0.000 11.327 0.000) 11.327 19.259 ( 0.000 8.077 0.000) 8.077 19.493 ( 0.000 -11.985 0.000) 11.985 19.826 ( 0.000 -1.356 0.000) 1.356 19.916 ( 0.000 20.376 0.000) 20.376 20.072 ( 0.000 -3.644 0.000) 3.644 20.143 ( 0.000 23.700 0.000) 23.700 20.825 ( 0.000 10.967 0.000) 10.967 21.948 ( 0.000 -9.055 0.000) 9.055 22.443 ( 0.000 1.170 0.000) 1.170 22.534 ( 0.000 1.809 0.000) 1.809 23.046 ( 0.000 -8.605 0.000) 8.605 23.164 ( 0.000 -10.906 0.000) 10.906 23.402 ( 0.000 -0.030 0.000) 0.030 23.514 ( 0.000 1.396 0.000) 1.396 23.576 ( 0.000 -0.988 0.000) 0.988 23.911 ( 0.000 -9.874 0.000) 9.874 ======================= Grid point 11 (8/30) ======================= q-point: ( 0.20 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 11.568 22.108 0.000) 24.951 1.576 ( 20.079 25.210 0.000) 32.229 1.923 ( -6.418 16.709 0.000) 17.899 2.160 ( 1.065 9.150 0.000) 9.212 2.203 ( 8.092 15.802 0.000) 17.754 2.216 ( 2.489 6.166 0.000) 6.649 2.430 ( -7.602 -0.636 0.000) 7.629 2.454 ( 2.269 10.957 0.000) 11.189 2.552 ( 2.868 15.389 0.000) 15.654 2.710 ( -3.144 6.458 0.000) 7.183 2.763 ( -2.191 2.753 0.000) 3.519 2.819 ( -2.567 2.984 0.000) 3.936 2.870 ( 0.255 2.424 0.000) 2.437 2.953 ( -2.066 6.168 0.000) 6.505 2.971 ( -13.422 6.123 0.000) 14.753 3.035 ( 1.135 1.284 0.000) 1.714 3.087 ( -1.827 1.049 0.000) 2.107 3.100 ( -2.275 2.983 0.000) 3.751 3.127 ( -7.242 5.063 0.000) 8.837 3.287 ( -1.983 1.696 0.000) 2.609 3.310 ( -0.206 1.148 0.000) 1.167 3.404 ( 2.535 -2.661 0.000) 3.675 3.461 ( 16.002 -3.875 0.000) 16.464 3.653 ( 5.909 -1.524 0.000) 6.102 3.664 ( 7.684 -6.845 0.000) 10.291 3.724 ( 5.359 -7.945 0.000) 9.583 4.044 ( 11.824 -5.670 0.000) 13.114 4.060 ( -7.805 1.118 0.000) 7.885 4.149 ( 4.395 -4.010 0.000) 5.949 4.299 ( -3.287 -8.638 0.000) 9.242 4.412 ( 9.348 -13.882 0.000) 16.736 4.494 ( -5.658 -4.908 0.000) 7.490 4.520 ( -5.009 -11.920 0.000) 12.929 4.625 ( -1.530 -17.192 0.000) 17.260 4.778 ( 5.364 -10.469 0.000) 11.763 4.842 ( 4.733 -19.647 0.000) 20.209 5.076 ( -2.222 7.305 0.000) 7.635 5.176 ( -1.553 2.171 0.000) 2.669 5.298 ( -1.763 -2.686 0.000) 3.213 5.340 ( -0.483 -7.582 0.000) 7.597 5.371 ( -8.665 3.105 0.000) 9.204 5.477 ( 2.448 2.857 0.000) 3.762 5.590 ( -14.021 -2.671 0.000) 14.273 5.700 ( -3.982 0.416 0.000) 4.003 5.713 ( -2.471 2.929 0.000) 3.833 5.903 ( -7.019 -3.364 0.000) 7.784 5.920 ( -6.650 -8.342 0.000) 10.669 5.997 ( -1.699 -0.465 0.000) 1.761 6.007 ( -2.176 -4.926 0.000) 5.385 6.267 ( -0.650 5.683 0.000) 5.720 6.294 ( -6.812 -9.651 0.000) 11.813 6.325 ( 4.945 -3.476 0.000) 6.044 6.422 ( -2.813 -7.998 0.000) 8.478 6.539 ( -0.076 2.792 0.000) 2.793 6.578 ( 8.548 -1.055 0.000) 8.613 6.667 ( -0.117 -4.294 0.000) 4.296 6.696 ( -8.909 -10.604 0.000) 13.850 6.752 ( 10.646 8.375 0.000) 13.546 6.752 ( -4.687 -10.347 0.000) 11.359 6.861 ( 1.043 -9.049 0.000) 9.109 7.051 ( 5.893 -10.611 0.000) 12.137 7.118 ( -2.405 4.469 0.000) 5.075 7.150 ( -1.411 8.245 0.000) 8.364 7.190 ( -2.099 4.521 0.000) 4.984 7.365 ( -7.358 5.598 0.000) 9.246 7.367 ( -3.781 -6.895 0.000) 7.864 7.498 ( -3.291 -3.024 0.000) 4.470 7.656 ( 5.108 -5.956 0.000) 7.847 7.695 ( 1.221 -6.034 0.000) 6.156 7.785 ( 1.541 14.578 0.000) 14.660 7.832 ( 2.906 -5.110 0.000) 5.878 7.856 ( -1.166 -5.977 0.000) 6.090 7.921 ( -2.510 -1.939 0.000) 3.172 7.969 ( -4.351 -5.516 0.000) 7.025 8.018 ( 3.819 5.652 0.000) 6.822 8.099 ( 3.317 1.481 0.000) 3.633 8.161 ( 0.482 6.622 0.000) 6.640 8.173 ( 3.098 2.016 0.000) 3.697 8.343 ( -6.570 -0.293 0.000) 6.577 8.436 ( 0.611 -4.345 0.000) 4.388 8.520 ( 8.417 -3.430 0.000) 9.089 8.559 ( -4.214 4.498 0.000) 6.164 8.599 ( -3.926 2.547 0.000) 4.680 8.605 ( 6.236 -1.571 0.000) 6.430 8.696 ( -5.363 -1.199 0.000) 5.496 8.855 ( 2.761 -1.015 0.000) 2.942 8.890 ( 1.509 -3.446 0.000) 3.761 9.000 ( 5.132 -7.161 0.000) 8.810 9.008 ( 4.876 -8.782 0.000) 10.045 9.042 ( -3.997 -1.515 0.000) 4.275 9.083 ( 4.470 -0.709 0.000) 4.526 9.167 ( -3.948 -5.697 0.000) 6.931 9.203 ( 5.556 -2.392 0.000) 6.049 9.315 ( -0.527 -2.617 0.000) 2.669 9.477 ( -1.134 -2.055 0.000) 2.347 9.489 ( 2.072 -7.232 0.000) 7.523 9.503 ( -2.272 2.475 0.000) 3.360 9.676 ( -1.954 1.340 0.000) 2.369 9.740 ( 3.230 -2.600 0.000) 4.146 9.905 ( -1.481 4.731 0.000) 4.958 9.973 ( -0.496 3.258 0.000) 3.296 10.025 ( -1.740 4.155 0.000) 4.505 10.107 ( 0.587 5.081 0.000) 5.115 10.146 ( -2.640 4.999 0.000) 5.653 10.417 ( -0.711 0.802 0.000) 1.072 10.488 ( -3.791 -1.061 0.000) 3.937 10.518 ( 1.249 -1.385 0.000) 1.865 10.582 ( 1.320 -3.275 0.000) 3.531 10.623 ( -3.489 -1.138 0.000) 3.670 10.805 ( 0.652 -1.732 0.000) 1.851 10.857 ( -2.518 2.050 0.000) 3.247 10.858 ( -3.691 -2.013 0.000) 4.205 10.985 ( -2.889 1.117 0.000) 3.098 11.002 ( 1.146 -0.715 0.000) 1.350 11.046 ( 6.958 -2.199 0.000) 7.297 11.049 ( 1.517 4.489 0.000) 4.738 11.156 ( -3.716 0.196 0.000) 3.721 11.289 ( 3.658 0.783 0.000) 3.740 11.308 ( -0.732 1.987 0.000) 2.117 11.329 ( 6.204 -2.238 0.000) 6.595 11.379 ( 1.711 -0.880 0.000) 1.924 11.419 ( 4.294 -2.645 0.000) 5.043 11.620 ( 6.632 -2.697 0.000) 7.160 11.748 ( -1.519 -9.160 0.000) 9.285 11.766 ( -3.213 6.116 0.000) 6.909 12.007 ( -1.412 0.192 0.000) 1.425 12.140 ( -11.509 -2.562 0.000) 11.791 12.236 ( -7.840 11.787 0.000) 14.156 12.611 ( 9.434 -3.322 0.000) 10.002 12.770 ( -0.420 3.903 0.000) 3.926 12.978 ( 4.170 -2.845 0.000) 5.048 13.023 ( -1.225 9.204 0.000) 9.285 13.233 ( 2.351 2.771 0.000) 3.634 13.348 ( 1.229 1.415 0.000) 1.874 13.358 ( 2.535 4.573 0.000) 5.229 13.529 ( -2.371 -11.559 0.000) 11.800 13.747 ( 1.622 11.194 0.000) 11.311 13.856 ( 3.193 9.064 0.000) 9.610 13.933 ( -3.559 -2.519 0.000) 4.361 14.116 ( -2.835 -4.168 0.000) 5.041 14.582 ( 18.874 10.933 0.000) 21.812 14.790 ( 14.897 -5.558 0.000) 15.900 15.286 ( -3.319 -24.837 0.000) 25.058 15.440 ( -8.485 -22.650 0.000) 24.187 15.607 ( 3.824 10.520 0.000) 11.194 15.784 ( -0.786 1.385 0.000) 1.593 15.969 ( -1.419 -2.359 0.000) 2.753 16.013 ( 0.249 -4.127 0.000) 4.134 16.312 ( 4.338 2.389 0.000) 4.952 16.399 ( 4.448 8.708 0.000) 9.778 16.550 ( -0.346 -3.967 0.000) 3.982 16.564 ( 2.868 1.039 0.000) 3.050 16.800 ( -4.887 2.124 0.000) 5.329 16.856 ( 3.013 -1.108 0.000) 3.210 16.961 ( -0.568 6.678 0.000) 6.702 17.229 ( -2.629 15.442 0.000) 15.664 17.480 ( -11.562 10.343 0.000) 15.514 17.560 ( -4.659 -11.266 0.000) 12.191 17.757 ( 6.508 -6.152 0.000) 8.956 17.905 ( 7.212 6.535 0.000) 9.733 18.335 ( -2.928 -2.506 0.000) 3.854 18.359 ( -2.932 0.344 0.000) 2.952 18.699 ( -1.158 -2.756 0.000) 2.989 18.930 ( -3.836 10.146 0.000) 10.847 19.206 ( -3.671 10.455 0.000) 11.081 19.350 ( -12.252 -1.936 0.000) 12.404 19.661 ( -8.095 6.835 0.000) 10.594 19.681 ( -8.230 6.542 0.000) 10.513 20.342 ( 12.658 10.512 0.000) 16.454 20.418 ( 17.261 2.096 0.000) 17.388 20.880 ( 4.514 9.817 0.000) 10.805 21.486 ( -26.451 5.251 0.000) 26.967 22.512 ( 3.023 1.670 0.000) 3.454 22.865 ( 18.303 -13.338 0.000) 22.648 22.984 ( -10.390 -6.921 0.000) 12.484 23.087 ( 1.255 -9.284 0.000) 9.368 23.498 ( 3.784 -0.139 0.000) 3.786 23.547 ( 4.520 -2.064 0.000) 4.969 23.571 ( -0.511 -0.774 0.000) 0.928 23.864 ( -4.122 -8.332 0.000) 9.296 ======================= Grid point 12 (9/30) ======================= q-point: ( 0.40 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.428 ( 15.306 17.768 0.000) 23.452 1.721 ( -12.404 16.734 0.000) 20.830 1.956 ( 14.970 18.355 0.000) 23.685 2.157 ( -2.857 7.009 0.000) 7.569 2.282 ( -0.730 5.835 0.000) 5.881 2.344 ( 5.254 8.207 0.000) 9.745 2.360 ( -6.146 4.176 0.000) 7.430 2.441 ( 10.330 10.664 0.000) 14.847 2.504 ( -6.008 4.685 0.000) 7.619 2.620 ( -0.456 0.833 0.000) 0.950 2.673 ( -12.333 8.297 0.000) 14.864 2.758 ( -10.347 7.573 0.000) 12.822 2.851 ( 6.816 1.291 0.000) 6.938 2.935 ( -0.012 3.672 0.000) 3.672 2.984 ( -0.443 0.918 0.000) 1.019 2.992 ( -3.318 -0.422 0.000) 3.345 3.084 ( 19.240 15.370 0.000) 24.626 3.125 ( 2.115 3.174 0.000) 3.814 3.131 ( -0.002 5.247 0.000) 5.247 3.246 ( -1.308 3.668 0.000) 3.894 3.299 ( 0.479 9.249 0.000) 9.261 3.441 ( -2.971 1.780 0.000) 3.463 3.709 ( -0.664 0.019 0.000) 0.665 3.740 ( -0.564 -5.804 0.000) 5.832 3.814 ( 14.767 -6.527 0.000) 16.145 3.814 ( 5.273 -7.554 0.000) 9.212 3.957 ( -2.302 -5.413 0.000) 5.882 4.077 ( -8.328 -11.849 0.000) 14.483 4.129 ( -7.444 -8.037 0.000) 10.955 4.164 ( -3.768 -7.202 0.000) 8.128 4.470 ( 2.548 -3.437 0.000) 4.278 4.479 ( 1.360 -4.269 0.000) 4.480 4.640 ( 8.205 -5.468 0.000) 9.861 4.787 ( 18.330 -13.699 0.000) 22.883 4.837 ( -3.732 -3.177 0.000) 4.901 4.920 ( -4.596 -0.281 0.000) 4.605 4.980 ( 1.786 -10.117 0.000) 10.273 5.116 ( -1.475 -0.653 0.000) 1.613 5.148 ( -10.741 -2.577 0.000) 11.046 5.201 ( -5.131 -8.428 0.000) 9.867 5.363 ( 2.482 -5.694 0.000) 6.212 5.453 ( -3.877 -7.223 0.000) 8.198 5.531 ( 2.102 -0.862 0.000) 2.272 5.590 ( -5.258 -1.428 0.000) 5.449 5.708 ( 2.252 -6.537 0.000) 6.914 5.778 ( -4.783 -11.232 0.000) 12.208 5.824 ( 0.413 -1.711 0.000) 1.760 5.925 ( -6.837 -7.454 0.000) 10.115 6.010 ( 3.299 -11.386 0.000) 11.854 6.132 ( -8.087 -13.043 0.000) 15.347 6.279 ( 1.940 9.174 0.000) 9.377 6.358 ( -5.097 3.340 0.000) 6.094 6.373 ( 1.070 4.015 0.000) 4.155 6.413 ( -4.383 9.715 0.000) 10.658 6.545 ( -2.943 -8.621 0.000) 9.109 6.571 ( -3.311 -4.198 0.000) 5.347 6.756 ( 5.036 -5.954 0.000) 7.798 6.837 ( 7.613 -5.579 0.000) 9.439 6.884 ( 1.202 -7.014 0.000) 7.116 6.906 ( -4.488 2.130 0.000) 4.968 7.001 ( 3.314 6.472 0.000) 7.271 7.079 ( -2.234 6.136 0.000) 6.530 7.154 ( -5.825 -4.428 0.000) 7.317 7.183 ( -2.741 -8.340 0.000) 8.779 7.276 ( 3.213 2.367 0.000) 3.991 7.309 ( -0.320 -3.645 0.000) 3.659 7.512 ( 6.067 -1.224 0.000) 6.189 7.668 ( -5.420 -0.099 0.000) 5.421 7.738 ( 2.434 -0.228 0.000) 2.445 7.797 ( -3.114 4.997 0.000) 5.887 7.846 ( 2.538 1.908 0.000) 3.175 7.854 ( -1.741 -10.618 0.000) 10.760 7.866 ( 3.103 -1.214 0.000) 3.332 7.978 ( -1.595 -0.346 0.000) 1.633 8.114 ( -1.019 1.153 0.000) 1.539 8.117 ( 3.210 6.542 0.000) 7.287 8.212 ( 4.391 2.552 0.000) 5.079 8.262 ( 2.039 1.440 0.000) 2.496 8.312 ( 3.500 -2.515 0.000) 4.310 8.361 ( -5.279 -4.217 0.000) 6.756 8.401 ( -1.107 6.852 0.000) 6.941 8.500 ( -5.029 1.934 0.000) 5.388 8.581 ( 0.715 0.555 0.000) 0.905 8.702 ( -4.792 -4.439 0.000) 6.532 8.790 ( 5.705 -0.184 0.000) 5.708 8.811 ( 0.213 -0.677 0.000) 0.709 8.932 ( 4.985 -6.073 0.000) 7.857 8.968 ( -1.000 2.714 0.000) 2.893 9.007 ( -2.958 -0.257 0.000) 2.969 9.060 ( -5.986 -3.711 0.000) 7.043 9.190 ( 8.759 -7.320 0.000) 11.415 9.214 ( 5.473 -4.801 0.000) 7.281 9.296 ( 2.625 -6.248 0.000) 6.777 9.318 ( -0.144 -0.662 0.000) 0.677 9.405 ( -3.896 -4.705 0.000) 6.108 9.422 ( -4.219 -3.795 0.000) 5.675 9.578 ( 4.417 -5.246 0.000) 6.858 9.647 ( -1.737 -3.847 0.000) 4.221 9.800 ( 3.427 -4.674 0.000) 5.796 9.909 ( 1.545 6.704 0.000) 6.880 9.912 ( -6.309 -3.856 0.000) 7.393 9.948 ( -2.867 5.502 0.000) 6.205 10.122 ( 1.044 7.345 0.000) 7.418 10.142 ( 0.862 11.556 0.000) 11.588 10.405 ( -0.608 4.500 0.000) 4.541 10.413 ( -2.329 -0.592 0.000) 2.403 10.577 ( 1.605 -2.302 0.000) 2.807 10.586 ( -0.543 -2.023 0.000) 2.094 10.617 ( 4.503 -2.417 0.000) 5.111 10.743 ( -5.901 -1.636 0.000) 6.123 10.832 ( -0.044 2.898 0.000) 2.899 10.834 ( 0.006 0.287 0.000) 0.287 10.973 ( 2.339 -1.751 0.000) 2.922 11.033 ( 1.942 1.889 0.000) 2.709 11.059 ( -4.720 -1.810 0.000) 5.055 11.076 ( -0.317 5.355 0.000) 5.365 11.173 ( 2.976 -0.155 0.000) 2.980 11.205 ( -3.020 3.254 0.000) 4.440 11.368 ( 4.906 5.393 0.000) 7.291 11.435 ( 3.265 -2.449 0.000) 4.081 11.441 ( -0.418 1.986 0.000) 2.029 11.490 ( 0.477 -5.392 0.000) 5.413 11.664 ( 0.643 -3.228 0.000) 3.291 11.712 ( -2.077 -8.901 0.000) 9.140 11.787 ( 4.696 0.442 0.000) 4.716 11.923 ( -9.053 -1.352 0.000) 9.153 12.010 ( 2.128 -0.798 0.000) 2.272 12.091 ( -5.666 3.828 0.000) 6.838 12.752 ( 3.996 -1.020 0.000) 4.125 12.780 ( 0.613 2.306 0.000) 2.386 13.035 ( 1.524 9.299 0.000) 9.423 13.040 ( 1.469 3.980 0.000) 4.243 13.289 ( 3.317 0.387 0.000) 3.339 13.351 ( -1.503 1.345 0.000) 2.017 13.401 ( 1.792 -0.613 0.000) 1.894 13.456 ( -3.993 -5.368 0.000) 6.690 13.794 ( 3.023 10.220 0.000) 10.657 13.862 ( -3.408 5.657 0.000) 6.605 13.955 ( 5.632 7.808 0.000) 9.627 14.055 ( -3.752 3.615 0.000) 5.210 14.951 ( 14.796 -5.429 0.000) 15.760 15.066 ( 10.801 -11.646 0.000) 15.883 15.178 ( -7.703 -19.214 0.000) 20.700 15.254 ( -8.855 -16.679 0.000) 18.884 15.755 ( 9.570 1.745 0.000) 9.728 15.824 ( 5.099 -1.590 0.000) 5.341 15.904 ( -4.975 -1.496 0.000) 5.195 15.963 ( -5.617 -5.417 0.000) 7.804 16.408 ( 5.220 1.532 0.000) 5.440 16.514 ( -3.941 -1.608 0.000) 4.257 16.541 ( 9.284 10.023 0.000) 13.662 16.629 ( 3.247 1.746 0.000) 3.686 16.700 ( -4.094 3.492 0.000) 5.381 16.759 ( -10.339 8.378 0.000) 13.307 17.101 ( 11.873 -4.316 0.000) 12.633 17.185 ( -0.553 12.475 0.000) 12.487 17.256 ( -7.914 11.885 0.000) 14.279 17.370 ( -12.588 -8.785 0.000) 15.351 17.939 ( 8.790 -1.611 0.000) 8.937 18.022 ( 2.093 2.177 0.000) 3.020 18.300 ( 0.092 0.517 0.000) 0.525 18.319 ( -1.057 1.820 0.000) 2.105 18.670 ( -0.026 0.996 0.000) 0.996 18.774 ( -9.436 5.973 0.000) 11.168 19.158 ( -0.704 11.056 0.000) 11.078 19.179 ( -3.412 8.168 0.000) 8.852 19.563 ( -2.876 4.979 0.000) 5.750 19.563 ( -2.527 2.293 0.000) 3.413 20.578 ( 10.044 6.446 0.000) 11.935 20.666 ( 4.820 4.382 0.000) 6.515 20.958 ( 2.391 5.612 0.000) 6.100 21.070 ( -12.708 5.571 0.000) 13.875 22.603 ( 6.028 -0.320 0.000) 6.037 22.764 ( -9.714 -3.380 0.000) 10.286 23.102 ( 5.334 -14.599 0.000) 15.543 23.129 ( 1.457 -11.653 0.000) 11.744 23.537 ( 1.220 0.554 0.000) 1.340 23.557 ( -0.802 -0.256 0.000) 0.842 23.661 ( 5.340 -4.833 0.000) 7.202 23.766 ( -5.029 -6.023 0.000) 7.847 ======================= Grid point 15 (10/30) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( 0.000 23.773 0.000) 23.773 1.878 ( 0.000 25.490 0.000) 25.490 2.173 ( 0.000 0.820 0.000) 0.820 2.271 ( 0.000 11.040 0.000) 11.040 2.435 ( 0.000 10.560 0.000) 10.560 2.474 ( 0.000 13.812 0.000) 13.812 2.505 ( 0.000 4.892 0.000) 4.892 2.560 ( 0.000 2.476 0.000) 2.476 2.685 ( 0.000 -6.599 0.000) 6.599 2.779 ( 0.000 4.279 0.000) 4.279 2.820 ( 0.000 7.830 0.000) 7.830 2.862 ( 0.000 -0.910 0.000) 0.910 2.883 ( 0.000 0.836 0.000) 0.836 3.004 ( 0.000 -1.281 0.000) 1.281 3.114 ( 0.000 -4.333 0.000) 4.333 3.138 ( 0.000 4.857 0.000) 4.857 3.199 ( 0.000 1.531 0.000) 1.531 3.210 ( 0.000 5.788 0.000) 5.788 3.298 ( 0.000 2.638 0.000) 2.638 3.350 ( 0.000 -7.402 0.000) 7.402 3.351 ( 0.000 1.582 0.000) 1.582 3.417 ( 0.000 9.030 0.000) 9.030 3.429 ( 0.000 -6.996 0.000) 6.996 3.489 ( 0.000 8.563 0.000) 8.563 3.586 ( 0.000 16.643 0.000) 16.643 3.693 ( 0.000 2.004 0.000) 2.004 3.759 ( 0.000 5.525 0.000) 5.525 4.020 ( 0.000 -5.002 0.000) 5.002 4.077 ( 0.000 -8.956 0.000) 8.956 4.080 ( 0.000 -9.095 0.000) 9.095 4.187 ( 0.000 -7.812 0.000) 7.812 4.268 ( 0.000 -25.241 0.000) 25.241 4.351 ( 0.000 -2.083 0.000) 2.083 4.372 ( 0.000 -15.703 0.000) 15.703 4.521 ( 0.000 -0.861 0.000) 0.861 4.568 ( 0.000 1.953 0.000) 1.953 5.070 ( 0.000 -12.384 0.000) 12.384 5.129 ( 0.000 -8.164 0.000) 8.164 5.221 ( 0.000 -1.882 0.000) 1.882 5.272 ( 0.000 1.256 0.000) 1.256 5.464 ( 0.000 -6.034 0.000) 6.034 5.597 ( 0.000 5.094 0.000) 5.094 5.680 ( 0.000 -14.387 0.000) 14.387 5.697 ( 0.000 -4.088 0.000) 4.088 5.743 ( 0.000 -5.051 0.000) 5.051 5.842 ( 0.000 -2.602 0.000) 2.602 5.846 ( 0.000 -32.024 0.000) 32.024 5.875 ( 0.000 -11.350 0.000) 11.350 5.973 ( 0.000 -19.232 0.000) 19.232 6.098 ( 0.000 -4.162 0.000) 4.162 6.256 ( 0.000 1.867 0.000) 1.867 6.282 ( 0.000 7.646 0.000) 7.646 6.311 ( 0.000 15.568 0.000) 15.568 6.377 ( 0.000 -1.871 0.000) 1.871 6.467 ( 0.000 0.627 0.000) 0.627 6.540 ( 0.000 -3.787 0.000) 3.787 6.703 ( 0.000 6.314 0.000) 6.314 6.839 ( 0.000 2.464 0.000) 2.464 6.856 ( 0.000 9.956 0.000) 9.956 6.909 ( 0.000 9.501 0.000) 9.501 7.036 ( 0.000 1.621 0.000) 1.621 7.204 ( 0.000 3.398 0.000) 3.398 7.215 ( 0.000 -8.048 0.000) 8.048 7.308 ( 0.000 3.602 0.000) 3.602 7.344 ( 0.000 3.004 0.000) 3.004 7.375 ( 0.000 -9.932 0.000) 9.932 7.479 ( 0.000 -4.133 0.000) 4.133 7.490 ( 0.000 -7.648 0.000) 7.648 7.630 ( 0.000 -6.798 0.000) 6.798 7.649 ( 0.000 9.701 0.000) 9.701 7.694 ( 0.000 -10.089 0.000) 10.089 7.936 ( 0.000 1.303 0.000) 1.303 7.985 ( 0.000 1.859 0.000) 1.859 8.063 ( 0.000 10.492 0.000) 10.492 8.078 ( 0.000 -2.099 0.000) 2.099 8.198 ( 0.000 -2.042 0.000) 2.042 8.249 ( 0.000 3.073 0.000) 3.073 8.252 ( 0.000 7.525 0.000) 7.525 8.255 ( 0.000 12.165 0.000) 12.165 8.382 ( 0.000 -8.846 0.000) 8.846 8.440 ( 0.000 -8.088 0.000) 8.088 8.472 ( 0.000 7.963 0.000) 7.963 8.530 ( 0.000 -0.661 0.000) 0.661 8.629 ( 0.000 -4.695 0.000) 4.695 8.657 ( 0.000 -8.496 0.000) 8.496 8.748 ( 0.000 -16.248 0.000) 16.248 8.807 ( 0.000 5.472 0.000) 5.472 8.839 ( 0.000 -1.915 0.000) 1.915 8.869 ( 0.000 -8.993 0.000) 8.993 8.932 ( 0.000 3.709 0.000) 3.709 8.985 ( 0.000 -7.136 0.000) 7.136 9.110 ( 0.000 -4.250 0.000) 4.250 9.171 ( 0.000 -11.217 0.000) 11.217 9.257 ( 0.000 -1.397 0.000) 1.397 9.301 ( 0.000 -4.919 0.000) 4.919 9.409 ( 0.000 -4.046 0.000) 4.046 9.572 ( 0.000 5.520 0.000) 5.520 9.792 ( 0.000 7.228 0.000) 7.228 9.854 ( 0.000 8.357 0.000) 8.357 9.992 ( 0.000 -1.268 0.000) 1.268 10.024 ( 0.000 4.527 0.000) 4.527 10.141 ( 0.000 -1.018 0.000) 1.018 10.168 ( 0.000 8.059 0.000) 8.059 10.294 ( 0.000 3.338 0.000) 3.338 10.377 ( 0.000 -0.268 0.000) 0.268 10.440 ( 0.000 -4.299 0.000) 4.299 10.525 ( 0.000 -0.054 0.000) 0.054 10.609 ( 0.000 5.402 0.000) 5.402 10.677 ( 0.000 -4.850 0.000) 4.850 10.681 ( 0.000 0.853 0.000) 0.853 10.904 ( 0.000 -2.100 0.000) 2.100 10.917 ( 0.000 -0.186 0.000) 0.186 10.925 ( 0.000 0.726 0.000) 0.726 10.960 ( 0.000 0.006 0.000) 0.006 10.995 ( 0.000 -0.956 0.000) 0.956 11.126 ( 0.000 2.875 0.000) 2.875 11.145 ( 0.000 0.480 0.000) 0.480 11.230 ( 0.000 -2.756 0.000) 2.756 11.239 ( 0.000 -5.261 0.000) 5.261 11.248 ( 0.000 3.310 0.000) 3.310 11.321 ( 0.000 -1.175 0.000) 1.175 11.495 ( 0.000 1.906 0.000) 1.906 11.537 ( 0.000 -0.217 0.000) 0.217 11.573 ( 0.000 -8.903 0.000) 8.903 11.928 ( 0.000 6.065 0.000) 6.065 12.030 ( 0.000 0.465 0.000) 0.465 12.133 ( 0.000 -9.858 0.000) 9.858 12.540 ( 0.000 7.541 0.000) 7.541 12.652 ( 0.000 -15.078 0.000) 15.078 12.701 ( 0.000 16.759 0.000) 16.759 12.780 ( 0.000 -1.406 0.000) 1.406 13.121 ( 0.000 1.502 0.000) 1.502 13.301 ( 0.000 2.154 0.000) 2.154 13.331 ( 0.000 -0.583 0.000) 0.583 13.387 ( 0.000 -3.626 0.000) 3.626 13.460 ( 0.000 1.745 0.000) 1.745 13.907 ( 0.000 2.609 0.000) 2.609 13.962 ( 0.000 -1.787 0.000) 1.787 13.983 ( 0.000 14.292 0.000) 14.292 14.053 ( 0.000 12.305 0.000) 12.305 14.570 ( 0.000 0.520 0.000) 0.520 14.594 ( 0.000 -1.118 0.000) 1.118 14.812 ( 0.000 -24.283 0.000) 24.283 14.976 ( 0.000 -27.975 0.000) 27.975 15.855 ( 0.000 5.986 0.000) 5.986 15.925 ( 0.000 10.708 0.000) 10.708 15.946 ( 0.000 0.015 0.000) 0.015 15.982 ( 0.000 -1.013 0.000) 1.013 16.348 ( 0.000 5.211 0.000) 5.211 16.488 ( 0.000 5.996 0.000) 5.996 16.508 ( 0.000 -0.708 0.000) 0.708 16.618 ( 0.000 9.215 0.000) 9.215 16.815 ( 0.000 -3.996 0.000) 3.996 16.830 ( 0.000 2.100 0.000) 2.100 17.149 ( 0.000 7.551 0.000) 7.551 17.401 ( 0.000 -13.157 0.000) 13.157 17.541 ( 0.000 5.053 0.000) 5.053 17.641 ( 0.000 15.348 0.000) 15.348 17.733 ( 0.000 1.364 0.000) 1.364 17.955 ( 0.000 7.156 0.000) 7.156 18.295 ( 0.000 -7.736 0.000) 7.736 18.368 ( 0.000 2.377 0.000) 2.377 18.559 ( 0.000 -9.717 0.000) 9.717 19.205 ( 0.000 12.792 0.000) 12.792 19.215 ( 0.000 -15.840 0.000) 15.840 19.456 ( 0.000 11.195 0.000) 11.195 19.765 ( 0.000 -4.790 0.000) 4.790 19.983 ( 0.000 -5.346 0.000) 5.346 20.307 ( 0.000 18.678 0.000) 18.678 20.618 ( 0.000 23.654 0.000) 23.654 20.940 ( 0.000 0.628 0.000) 0.628 21.731 ( 0.000 -12.984 0.000) 12.984 22.481 ( 0.000 2.809 0.000) 2.809 22.576 ( 0.000 2.562 0.000) 2.562 22.878 ( 0.000 -8.010 0.000) 8.010 22.931 ( 0.000 -11.962 0.000) 11.962 23.411 ( 0.000 0.949 0.000) 0.949 23.541 ( 0.000 -2.545 0.000) 2.545 23.542 ( 0.000 1.502 0.000) 1.502 23.740 ( 0.000 -6.965 0.000) 6.965 ======================= Grid point 16 (11/30) ======================= q-point: ( 0.20 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( 7.157 21.307 0.000) 22.477 2.049 ( 13.671 22.229 0.000) 26.096 2.223 ( -5.745 10.375 0.000) 11.859 2.248 ( 6.478 2.878 0.000) 7.088 2.375 ( -3.957 10.483 0.000) 11.205 2.461 ( 4.528 9.534 0.000) 10.555 2.544 ( -2.610 4.598 0.000) 5.287 2.560 ( 0.478 9.039 0.000) 9.052 2.617 ( -3.099 0.054 0.000) 3.100 2.721 ( 0.111 -1.022 0.000) 1.028 2.808 ( -3.136 6.463 0.000) 7.184 2.884 ( 1.579 -0.615 0.000) 1.695 3.017 ( 6.366 5.717 0.000) 8.556 3.018 ( -4.403 4.114 0.000) 6.026 3.072 ( -1.059 -0.046 0.000) 1.060 3.075 ( -0.638 1.506 0.000) 1.635 3.100 ( -5.418 3.805 0.000) 6.621 3.236 ( -3.779 4.336 0.000) 5.751 3.254 ( 0.215 3.274 0.000) 3.281 3.326 ( -1.469 -0.899 0.000) 1.722 3.417 ( -6.386 1.709 0.000) 6.611 3.425 ( 7.672 0.042 0.000) 7.672 3.502 ( 2.342 1.961 0.000) 3.055 3.541 ( 1.782 -5.540 0.000) 5.819 3.584 ( 7.905 -4.579 0.000) 9.135 3.623 ( 4.748 13.114 0.000) 13.947 3.896 ( 1.319 -11.264 0.000) 11.340 4.016 ( -11.602 -7.112 0.000) 13.608 4.057 ( 3.528 -1.809 0.000) 3.965 4.152 ( 3.081 -7.424 0.000) 8.038 4.201 ( 9.970 -9.647 0.000) 13.874 4.331 ( 5.136 -11.454 0.000) 12.553 4.401 ( -4.169 -6.585 0.000) 7.794 4.430 ( 8.106 -1.484 0.000) 8.241 4.475 ( 1.452 -13.715 0.000) 13.792 4.563 ( 3.361 0.612 0.000) 3.416 5.090 ( 0.743 -8.027 0.000) 8.061 5.173 ( 3.296 -7.655 0.000) 8.334 5.189 ( -6.928 -5.653 0.000) 8.942 5.239 ( -3.858 0.995 0.000) 3.984 5.469 ( 0.078 -7.118 0.000) 7.118 5.473 ( -13.165 4.360 0.000) 13.868 5.484 ( -5.723 -4.618 0.000) 7.353 5.647 ( -6.242 -9.073 0.000) 11.013 5.716 ( -2.009 -8.459 0.000) 8.694 5.731 ( -6.517 -0.912 0.000) 6.581 5.819 ( -4.563 -3.694 0.000) 5.871 5.883 ( -0.721 -12.326 0.000) 12.347 5.906 ( -4.283 -16.235 0.000) 16.790 6.005 ( -6.457 2.182 0.000) 6.816 6.239 ( -3.698 -7.053 0.000) 7.963 6.270 ( 3.237 -1.946 0.000) 3.777 6.358 ( -0.238 -6.611 0.000) 6.616 6.428 ( 3.331 8.046 0.000) 8.708 6.538 ( 6.181 -3.238 0.000) 6.978 6.613 ( 1.614 -1.556 0.000) 2.242 6.710 ( -3.373 6.640 0.000) 7.448 6.751 ( 0.733 -0.599 0.000) 0.947 6.838 ( -11.569 9.374 0.000) 14.890 6.928 ( 9.468 7.318 0.000) 11.966 7.024 ( 3.478 4.817 0.000) 5.941 7.143 ( -9.731 -2.634 0.000) 10.081 7.229 ( -2.609 2.106 0.000) 3.353 7.252 ( -2.416 -0.583 0.000) 2.485 7.314 ( -0.471 0.252 0.000) 0.534 7.372 ( -7.305 -3.638 0.000) 8.161 7.453 ( 1.347 -0.762 0.000) 1.548 7.477 ( 5.166 -8.504 0.000) 9.950 7.598 ( -1.723 -6.722 0.000) 6.939 7.722 ( 6.662 -7.608 0.000) 10.112 7.798 ( 6.315 3.010 0.000) 6.995 7.900 ( -2.861 1.055 0.000) 3.049 7.975 ( -1.140 5.137 0.000) 5.261 8.014 ( -5.816 7.507 0.000) 9.496 8.116 ( 3.122 0.024 0.000) 3.122 8.155 ( 6.530 7.631 0.000) 10.043 8.206 ( -0.305 2.474 0.000) 2.492 8.269 ( -6.493 -3.573 0.000) 7.411 8.358 ( 1.135 2.679 0.000) 2.909 8.369 ( -4.403 3.071 0.000) 5.368 8.454 ( 11.947 -3.348 0.000) 12.407 8.564 ( 2.212 -2.771 0.000) 3.546 8.592 ( 2.074 1.478 0.000) 2.547 8.618 ( 0.163 1.659 0.000) 1.667 8.676 ( 1.048 -8.296 0.000) 8.362 8.725 ( -2.517 -13.563 0.000) 13.794 8.769 ( -3.090 -1.916 0.000) 3.636 8.851 ( -0.624 -5.875 0.000) 5.908 8.900 ( 8.667 -0.707 0.000) 8.695 8.995 ( 0.490 -4.452 0.000) 4.478 9.034 ( 7.237 -3.134 0.000) 7.887 9.106 ( -1.428 -0.606 0.000) 1.551 9.183 ( 2.534 -10.051 0.000) 10.366 9.203 ( -0.300 -0.796 0.000) 0.851 9.400 ( 4.532 -3.983 0.000) 6.033 9.409 ( -0.662 -4.057 0.000) 4.111 9.536 ( -3.097 5.293 0.000) 6.133 9.727 ( -8.308 3.838 0.000) 9.151 9.769 ( -2.752 4.636 0.000) 5.391 9.983 ( -4.736 -0.196 0.000) 4.740 10.006 ( -0.620 4.610 0.000) 4.651 10.090 ( -2.602 0.695 0.000) 2.693 10.208 ( -2.375 1.898 0.000) 3.040 10.241 ( 5.775 5.515 0.000) 7.985 10.451 ( 2.708 1.291 0.000) 3.000 10.456 ( 1.327 -1.996 0.000) 2.396 10.519 ( -1.605 -0.244 0.000) 1.623 10.570 ( -1.589 4.776 0.000) 5.034 10.602 ( -3.386 -1.173 0.000) 3.584 10.759 ( 2.485 -2.090 0.000) 3.247 10.844 ( -2.862 0.299 0.000) 2.877 10.868 ( -1.742 -1.922 0.000) 2.594 10.972 ( -3.295 -1.086 0.000) 3.470 10.991 ( 2.010 -0.608 0.000) 2.099 11.004 ( 3.830 -0.005 0.000) 3.830 11.128 ( 0.935 1.370 0.000) 1.659 11.200 ( -1.556 3.851 0.000) 4.153 11.210 ( 7.460 -4.429 0.000) 8.675 11.301 ( 5.371 -0.804 0.000) 5.431 11.357 ( 2.151 -1.311 0.000) 2.520 11.387 ( 7.342 -1.516 0.000) 7.497 11.412 ( -5.345 3.358 0.000) 6.312 11.564 ( -0.666 -7.970 0.000) 7.998 11.568 ( 1.919 -3.063 0.000) 3.614 11.897 ( -2.977 7.019 0.000) 7.624 11.981 ( -3.331 -1.658 0.000) 3.721 12.042 ( -6.904 -5.050 0.000) 8.554 12.342 ( -14.594 -2.261 0.000) 14.768 12.634 ( 6.530 3.981 0.000) 7.648 12.797 ( 1.075 -0.362 0.000) 1.134 12.978 ( 11.450 3.925 0.000) 12.104 13.142 ( 2.041 3.169 0.000) 3.769 13.286 ( -0.985 1.589 0.000) 1.869 13.355 ( 1.861 -0.305 0.000) 1.886 13.378 ( -0.637 -4.118 0.000) 4.167 13.433 ( -1.916 1.054 0.000) 2.187 13.886 ( -0.993 0.275 0.000) 1.031 13.977 ( -0.941 10.819 0.000) 10.860 13.982 ( 2.472 -3.005 0.000) 3.891 14.052 ( 0.483 9.312 0.000) 9.325 14.735 ( 12.760 0.887 0.000) 12.791 14.747 ( 11.945 -0.202 0.000) 11.947 14.837 ( 2.566 -18.923 0.000) 19.097 14.987 ( 0.804 -20.807 0.000) 20.823 15.810 ( -3.466 5.946 0.000) 6.882 15.860 ( -4.333 6.931 0.000) 8.174 15.923 ( -2.047 -1.268 0.000) 2.408 15.969 ( -1.824 -1.354 0.000) 2.272 16.379 ( 2.576 3.848 0.000) 4.631 16.513 ( 0.176 -0.680 0.000) 0.702 16.579 ( 7.421 7.584 0.000) 10.611 16.645 ( 2.611 8.863 0.000) 9.240 16.801 ( -0.962 -2.306 0.000) 2.499 16.849 ( 1.308 1.053 0.000) 1.680 17.121 ( -2.053 7.703 0.000) 7.972 17.305 ( -6.796 -10.279 0.000) 12.322 17.559 ( -2.517 14.432 0.000) 14.649 17.650 ( -7.585 6.180 0.000) 9.784 17.698 ( 7.395 0.489 0.000) 7.412 18.005 ( 3.272 3.408 0.000) 4.724 18.277 ( -4.784 -2.361 0.000) 5.335 18.291 ( -0.305 -5.940 0.000) 5.948 18.603 ( 1.842 -6.281 0.000) 6.545 19.030 ( -11.290 -5.844 0.000) 12.713 19.307 ( 3.667 4.991 0.000) 6.193 19.418 ( -2.699 10.620 0.000) 10.958 19.751 ( -1.906 0.500 0.000) 1.971 19.808 ( -10.195 4.757 0.000) 11.250 20.510 ( 12.950 7.316 0.000) 14.873 20.619 ( 1.305 15.690 0.000) 15.744 20.990 ( 3.340 1.881 0.000) 3.833 21.481 ( -18.351 -4.965 0.000) 19.010 22.551 ( 2.379 2.230 0.000) 3.261 22.691 ( 10.364 -4.698 0.000) 11.379 22.834 ( -6.293 -7.855 0.000) 10.064 22.903 ( 0.592 -8.857 0.000) 8.877 23.476 ( 5.022 -1.137 0.000) 5.149 23.542 ( 0.064 -2.121 0.000) 2.122 23.544 ( 0.189 1.052 0.000) 1.069 23.716 ( -2.176 -6.088 0.000) 6.465 ======================= Grid point 17 (12/30) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.774 ( 11.740 16.236 0.000) 20.036 2.021 ( -11.426 11.863 0.000) 16.470 2.310 ( 7.085 17.528 0.000) 18.906 2.333 ( 1.149 10.771 0.000) 10.832 2.411 ( 6.063 6.665 0.000) 9.011 2.455 ( -3.692 5.769 0.000) 6.849 2.535 ( -1.369 10.303 0.000) 10.394 2.581 ( 2.268 4.339 0.000) 4.896 2.668 ( 6.164 6.062 0.000) 8.646 2.708 ( 1.046 10.518 0.000) 10.570 2.825 ( 7.540 -0.812 0.000) 7.584 2.833 ( -9.066 5.221 0.000) 10.462 2.850 ( -7.283 2.907 0.000) 7.842 3.001 ( -1.334 2.920 0.000) 3.210 3.022 ( 0.261 3.949 0.000) 3.958 3.048 ( -9.637 7.170 0.000) 12.012 3.174 ( 0.999 1.633 0.000) 1.915 3.187 ( -0.159 0.811 0.000) 0.827 3.214 ( 4.796 2.944 0.000) 5.627 3.307 ( -2.581 3.363 0.000) 4.240 3.447 ( 10.964 -2.840 0.000) 11.326 3.570 ( 1.375 2.045 0.000) 2.465 3.571 ( 0.425 -11.220 0.000) 11.228 3.580 ( 2.185 -1.545 0.000) 2.676 3.710 ( 5.144 -5.322 0.000) 7.402 3.724 ( 3.945 -5.451 0.000) 6.729 3.853 ( -4.220 -10.372 0.000) 11.198 3.877 ( 2.139 -3.226 0.000) 3.871 3.979 ( -15.513 -8.784 0.000) 17.827 4.015 ( -6.449 -8.294 0.000) 10.506 4.382 ( 1.753 -7.072 0.000) 7.287 4.391 ( 1.299 -4.641 0.000) 4.819 4.498 ( 14.817 -9.027 0.000) 17.350 4.556 ( 5.618 -20.355 0.000) 21.116 4.665 ( 11.068 -2.144 0.000) 11.274 4.784 ( 15.334 0.313 0.000) 15.338 4.908 ( -14.204 -1.764 0.000) 14.313 5.067 ( -4.324 -3.671 0.000) 5.672 5.136 ( -9.549 1.352 0.000) 9.645 5.159 ( -10.488 2.482 0.000) 10.778 5.266 ( 2.166 -3.336 0.000) 3.978 5.361 ( -8.241 -1.578 0.000) 8.391 5.485 ( 1.063 -4.250 0.000) 4.381 5.511 ( -1.471 -3.957 0.000) 4.222 5.680 ( 0.952 3.382 0.000) 3.513 5.701 ( 0.934 -9.963 0.000) 10.007 5.730 ( -2.751 1.714 0.000) 3.242 5.767 ( -5.877 -7.661 0.000) 9.656 5.900 ( -1.200 -8.368 0.000) 8.454 5.902 ( -2.948 2.177 0.000) 3.665 6.247 ( 2.910 -11.696 0.000) 12.053 6.298 ( -0.804 -6.303 0.000) 6.354 6.359 ( 3.017 -10.910 0.000) 11.320 6.467 ( -2.029 -1.135 0.000) 2.325 6.539 ( -3.509 2.692 0.000) 4.423 6.579 ( -4.057 6.415 0.000) 7.591 6.670 ( 0.389 1.428 0.000) 1.480 6.707 ( 3.030 -5.167 0.000) 5.990 6.803 ( 1.272 -2.465 0.000) 2.773 6.888 ( -11.292 -2.330 0.000) 11.530 7.080 ( 0.432 0.507 0.000) 0.666 7.122 ( -2.312 0.110 0.000) 2.315 7.149 ( 1.596 1.530 0.000) 2.211 7.161 ( 1.066 5.375 0.000) 5.480 7.321 ( -0.131 1.795 0.000) 1.800 7.332 ( -0.705 2.190 0.000) 2.301 7.518 ( 7.932 0.746 0.000) 7.967 7.561 ( 1.942 -8.601 0.000) 8.817 7.593 ( 0.863 -7.958 0.000) 8.005 7.733 ( -7.433 -0.697 0.000) 7.466 7.912 ( 4.429 6.159 0.000) 7.586 7.931 ( 5.993 -0.026 0.000) 5.993 7.960 ( -0.533 7.184 0.000) 7.204 7.974 ( 0.633 5.862 0.000) 5.896 8.150 ( -4.716 -3.622 0.000) 5.947 8.161 ( -4.122 2.304 0.000) 4.722 8.249 ( 4.902 -2.993 0.000) 5.744 8.264 ( -0.209 -0.226 0.000) 0.308 8.272 ( 2.581 2.164 0.000) 3.369 8.331 ( -2.285 0.512 0.000) 2.342 8.535 ( 0.951 -0.818 0.000) 1.254 8.542 ( -2.012 2.880 0.000) 3.513 8.581 ( -4.660 4.503 0.000) 6.480 8.605 ( -3.537 -4.378 0.000) 5.629 8.695 ( 2.088 -7.755 0.000) 8.031 8.750 ( 0.562 -5.195 0.000) 5.226 8.827 ( 9.513 -3.063 0.000) 9.994 8.886 ( 5.043 -7.477 0.000) 9.019 8.974 ( -2.827 -4.627 0.000) 5.423 9.007 ( -4.890 -5.816 0.000) 7.598 9.117 ( 6.549 3.974 0.000) 7.660 9.162 ( 3.800 -0.705 0.000) 3.865 9.249 ( 3.176 -1.783 0.000) 3.642 9.267 ( 3.979 -4.487 0.000) 5.997 9.367 ( -2.609 -0.007 0.000) 2.609 9.406 ( -3.940 1.392 0.000) 4.178 9.508 ( 1.197 -0.264 0.000) 1.225 9.577 ( -5.669 -1.097 0.000) 5.775 9.734 ( 1.893 -1.444 0.000) 2.381 9.845 ( -7.289 -2.614 0.000) 7.744 10.006 ( 0.042 3.082 0.000) 3.082 10.028 ( -2.605 2.515 0.000) 3.621 10.243 ( 5.216 4.302 0.000) 6.761 10.369 ( -0.940 8.322 0.000) 8.375 10.389 ( 0.873 -1.589 0.000) 1.813 10.475 ( -0.949 2.804 0.000) 2.960 10.523 ( 0.579 -1.950 0.000) 2.034 10.540 ( -2.267 -2.954 0.000) 3.724 10.612 ( 5.001 2.172 0.000) 5.452 10.723 ( -5.072 -0.027 0.000) 5.072 10.827 ( 0.716 -1.326 0.000) 1.507 10.843 ( -0.849 -2.114 0.000) 2.278 10.941 ( 0.107 -0.062 0.000) 0.123 10.973 ( -2.631 -3.399 0.000) 4.298 11.090 ( 4.179 1.927 0.000) 4.602 11.143 ( -0.367 0.565 0.000) 0.674 11.219 ( 2.251 4.198 0.000) 4.763 11.272 ( -2.968 1.456 0.000) 3.306 11.365 ( 2.361 -4.493 0.000) 5.076 11.384 ( 1.069 -5.053 0.000) 5.165 11.416 ( 3.523 0.412 0.000) 3.547 11.457 ( -0.284 0.205 0.000) 0.351 11.571 ( 2.076 -3.934 0.000) 4.449 11.610 ( 0.363 -3.281 0.000) 3.301 11.850 ( -0.062 4.384 0.000) 4.385 11.908 ( -5.305 0.210 0.000) 5.309 11.956 ( 2.276 -2.945 0.000) 3.722 12.088 ( -9.842 -3.145 0.000) 10.332 12.753 ( 4.391 0.949 0.000) 4.493 12.804 ( -0.730 0.335 0.000) 0.803 13.133 ( 4.259 4.613 0.000) 6.279 13.176 ( 0.050 4.877 0.000) 4.877 13.292 ( 2.102 -0.445 0.000) 2.149 13.345 ( -2.173 -2.103 0.000) 3.024 13.392 ( 0.728 -0.926 0.000) 1.178 13.403 ( -0.843 -0.059 0.000) 0.845 13.891 ( 1.537 -1.188 0.000) 1.943 13.939 ( -2.602 3.154 0.000) 4.089 14.052 ( 3.251 -1.419 0.000) 3.547 14.076 ( 0.944 3.385 0.000) 3.514 14.913 ( 3.998 -6.464 0.000) 7.600 14.932 ( 4.063 1.286 0.000) 4.262 14.956 ( 6.049 -1.086 0.000) 6.146 14.999 ( 0.152 -7.952 0.000) 7.953 15.782 ( 2.316 1.533 0.000) 2.777 15.818 ( 0.851 0.527 0.000) 1.001 15.869 ( -3.084 -2.824 0.000) 4.182 15.887 ( -5.889 -1.206 0.000) 6.012 16.440 ( 3.166 1.624 0.000) 3.558 16.497 ( -1.969 -0.288 0.000) 1.990 16.714 ( 4.096 5.565 0.000) 6.910 16.746 ( 7.568 8.904 0.000) 11.686 16.779 ( -1.745 2.610 0.000) 3.140 16.851 ( -2.026 0.788 0.000) 2.174 17.106 ( 1.107 5.574 0.000) 5.682 17.171 ( -5.385 -4.859 0.000) 7.253 17.471 ( -4.189 12.114 0.000) 12.818 17.478 ( -6.220 10.386 0.000) 12.106 17.884 ( 9.189 -3.649 0.000) 9.887 18.019 ( -3.026 -2.768 0.000) 4.101 18.256 ( 1.948 -3.201 0.000) 3.747 18.284 ( -0.492 -3.546 0.000) 3.580 18.631 ( 2.739 -4.592 0.000) 5.347 18.781 ( -11.379 -5.430 0.000) 12.608 19.364 ( 1.641 9.512 0.000) 9.653 19.381 ( -0.745 10.299 0.000) 10.326 19.670 ( -2.610 7.412 0.000) 7.858 19.689 ( -3.275 6.779 0.000) 7.529 20.696 ( 5.439 5.014 0.000) 7.397 20.721 ( 5.707 1.526 0.000) 5.908 21.032 ( 1.025 2.188 0.000) 2.416 21.141 ( -12.249 1.442 0.000) 12.333 22.605 ( 3.390 0.599 0.000) 3.442 22.699 ( -5.875 -2.994 0.000) 6.594 22.863 ( 5.335 -9.267 0.000) 10.693 22.914 ( -0.279 -9.479 0.000) 9.483 23.544 ( 0.137 -1.071 0.000) 1.079 23.546 ( -0.018 0.149 0.000) 0.150 23.577 ( 4.486 -3.074 0.000) 5.438 23.658 ( -3.382 -4.419 0.000) 5.565 ======================= Grid point 20 (13/30) ======================= q-point: ( 0.00 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.932 ( 0.000 19.884 0.000) 19.884 2.236 ( 0.000 -0.559 0.000) 0.559 2.255 ( 0.000 5.997 0.000) 5.997 2.306 ( 0.000 -2.737 0.000) 2.737 2.523 ( 0.000 9.847 0.000) 9.847 2.604 ( 0.000 3.799 0.000) 3.799 2.644 ( 0.000 -0.372 0.000) 0.372 2.684 ( 0.000 8.073 0.000) 8.073 2.707 ( 0.000 7.703 0.000) 7.703 2.808 ( 0.000 0.146 0.000) 0.146 2.825 ( 0.000 -15.490 0.000) 15.490 2.825 ( 0.000 -2.161 0.000) 2.161 2.974 ( 0.000 7.574 0.000) 7.574 3.095 ( 0.000 7.873 0.000) 7.873 3.149 ( 0.000 -9.511 0.000) 9.511 3.167 ( 0.000 18.193 0.000) 18.193 3.197 ( 0.000 -1.773 0.000) 1.773 3.262 ( 0.000 4.240 0.000) 4.240 3.272 ( 0.000 1.658 0.000) 1.658 3.312 ( 0.000 -1.247 0.000) 1.247 3.331 ( 0.000 -1.743 0.000) 1.743 3.406 ( 0.000 5.710 0.000) 5.710 3.475 ( 0.000 -2.337 0.000) 2.337 3.521 ( 0.000 -2.806 0.000) 2.806 3.595 ( 0.000 -16.899 0.000) 16.899 3.734 ( 0.000 -21.030 0.000) 21.030 3.811 ( 0.000 0.653 0.000) 0.653 3.881 ( 0.000 1.838 0.000) 1.838 3.984 ( 0.000 1.484 0.000) 1.484 3.986 ( 0.000 9.633 0.000) 9.633 4.057 ( 0.000 -4.255 0.000) 4.255 4.168 ( 0.000 -7.444 0.000) 7.444 4.249 ( 0.000 20.215 0.000) 20.215 4.414 ( 0.000 11.058 0.000) 11.058 4.613 ( 0.000 11.421 0.000) 11.421 4.675 ( 0.000 -23.233 0.000) 23.233 4.794 ( 0.000 18.538 0.000) 18.538 4.890 ( 0.000 -30.281 0.000) 30.281 4.911 ( 0.000 -15.080 0.000) 15.080 5.246 ( 0.000 -26.623 0.000) 26.623 5.265 ( 0.000 -1.247 0.000) 1.247 5.291 ( 0.000 -5.936 0.000) 5.936 5.529 ( 0.000 2.336 0.000) 2.336 5.628 ( 0.000 -5.993 0.000) 5.993 5.645 ( 0.000 -0.134 0.000) 0.134 5.655 ( 0.000 0.441 0.000) 0.441 5.785 ( 0.000 0.034 0.000) 0.034 5.807 ( 0.000 -1.521 0.000) 1.521 5.872 ( 0.000 3.704 0.000) 3.704 5.987 ( 0.000 -6.566 0.000) 6.566 6.342 ( 0.000 4.904 0.000) 4.904 6.376 ( 0.000 2.204 0.000) 2.204 6.418 ( 0.000 3.634 0.000) 3.634 6.467 ( 0.000 -0.965 0.000) 0.965 6.509 ( 0.000 4.085 0.000) 4.085 6.527 ( 0.000 0.667 0.000) 0.667 6.859 ( 0.000 9.572 0.000) 9.572 6.951 ( 0.000 7.861 0.000) 7.861 7.008 ( 0.000 3.642 0.000) 3.642 7.038 ( 0.000 -5.751 0.000) 5.751 7.063 ( 0.000 1.341 0.000) 1.341 7.107 ( 0.000 5.204 0.000) 5.204 7.181 ( 0.000 -8.932 0.000) 8.932 7.216 ( 0.000 -2.882 0.000) 2.882 7.328 ( 0.000 -2.320 0.000) 2.320 7.341 ( 0.000 -6.371 0.000) 6.371 7.407 ( 0.000 3.979 0.000) 3.979 7.442 ( 0.000 2.778 0.000) 2.778 7.505 ( 0.000 -5.758 0.000) 5.758 7.532 ( 0.000 -5.764 0.000) 5.764 7.830 ( 0.000 8.982 0.000) 8.982 7.976 ( 0.000 4.659 0.000) 4.659 7.991 ( 0.000 -6.631 0.000) 6.631 8.114 ( 0.000 -7.489 0.000) 7.489 8.148 ( 0.000 11.772 0.000) 11.772 8.229 ( 0.000 6.884 0.000) 6.884 8.262 ( 0.000 -1.339 0.000) 1.339 8.304 ( 0.000 -4.778 0.000) 4.778 8.314 ( 0.000 -0.062 0.000) 0.062 8.420 ( 0.000 -15.690 0.000) 15.690 8.438 ( 0.000 4.623 0.000) 4.623 8.478 ( 0.000 -2.721 0.000) 2.721 8.483 ( 0.000 15.118 0.000) 15.118 8.544 ( 0.000 2.564 0.000) 2.564 8.596 ( 0.000 2.057 0.000) 2.057 8.644 ( 0.000 4.124 0.000) 4.124 8.694 ( 0.000 -7.292 0.000) 7.292 8.786 ( 0.000 -3.043 0.000) 3.043 8.816 ( 0.000 -15.857 0.000) 15.857 8.820 ( 0.000 -8.132 0.000) 8.132 8.917 ( 0.000 1.748 0.000) 1.748 8.960 ( 0.000 -0.799 0.000) 0.799 9.117 ( 0.000 1.212 0.000) 1.212 9.175 ( 0.000 -4.438 0.000) 4.438 9.271 ( 0.000 1.231 0.000) 1.231 9.326 ( 0.000 -3.902 0.000) 3.902 9.755 ( 0.000 10.297 0.000) 10.297 9.921 ( 0.000 -5.932 0.000) 5.932 9.932 ( 0.000 6.834 0.000) 6.834 10.009 ( 0.000 6.532 0.000) 6.532 10.064 ( 0.000 -6.168 0.000) 6.168 10.078 ( 0.000 0.021 0.000) 0.021 10.291 ( 0.000 3.554 0.000) 3.554 10.322 ( 0.000 -0.170 0.000) 0.170 10.380 ( 0.000 0.277 0.000) 0.277 10.390 ( 0.000 -1.052 0.000) 1.052 10.541 ( 0.000 1.784 0.000) 1.784 10.592 ( 0.000 -3.441 0.000) 3.441 10.693 ( 0.000 2.457 0.000) 2.457 10.705 ( 0.000 0.872 0.000) 0.872 10.902 ( 0.000 1.887 0.000) 1.887 10.932 ( 0.000 1.655 0.000) 1.655 10.941 ( 0.000 -0.141 0.000) 0.141 10.970 ( 0.000 -1.741 0.000) 1.741 11.008 ( 0.000 4.298 0.000) 4.298 11.104 ( 0.000 -4.618 0.000) 4.618 11.132 ( 0.000 -3.538 0.000) 3.538 11.147 ( 0.000 -3.237 0.000) 3.237 11.180 ( 0.000 3.240 0.000) 3.240 11.258 ( 0.000 -3.245 0.000) 3.245 11.362 ( 0.000 4.486 0.000) 4.486 11.463 ( 0.000 -4.502 0.000) 4.502 11.480 ( 0.000 0.093 0.000) 0.093 11.514 ( 0.000 -2.003 0.000) 2.003 11.980 ( 0.000 0.706 0.000) 0.706 12.012 ( 0.000 -3.120 0.000) 3.120 12.147 ( 0.000 10.024 0.000) 10.024 12.374 ( 0.000 -12.776 0.000) 12.776 12.662 ( 0.000 4.871 0.000) 4.871 12.738 ( 0.000 -2.916 0.000) 2.916 12.972 ( 0.000 10.251 0.000) 10.251 13.105 ( 0.000 -3.451 0.000) 3.451 13.308 ( 0.000 -0.228 0.000) 0.228 13.317 ( 0.000 -0.986 0.000) 0.986 13.358 ( 0.000 0.745 0.000) 0.745 13.408 ( 0.000 -3.990 0.000) 3.990 14.061 ( 0.000 12.634 0.000) 12.634 14.123 ( 0.000 14.584 0.000) 14.584 14.262 ( 0.000 13.144 0.000) 13.144 14.299 ( 0.000 12.073 0.000) 12.073 14.380 ( 0.000 -19.232 0.000) 19.232 14.477 ( 0.000 -8.189 0.000) 8.189 14.482 ( 0.000 -21.649 0.000) 21.649 14.506 ( 0.000 -8.141 0.000) 8.141 15.929 ( 0.000 2.484 0.000) 2.484 15.957 ( 0.000 -0.351 0.000) 0.351 15.979 ( 0.000 1.851 0.000) 1.851 16.019 ( 0.000 -0.556 0.000) 0.556 16.445 ( 0.000 4.016 0.000) 4.016 16.494 ( 0.000 -1.172 0.000) 1.172 16.596 ( 0.000 5.433 0.000) 5.433 16.712 ( 0.000 -6.008 0.000) 6.008 16.828 ( 0.000 7.616 0.000) 7.616 16.870 ( 0.000 1.312 0.000) 1.312 17.240 ( 0.000 -2.162 0.000) 2.162 17.242 ( 0.000 1.225 0.000) 1.225 17.620 ( 0.000 4.587 0.000) 4.587 17.707 ( 0.000 -3.497 0.000) 3.497 17.995 ( 0.000 17.873 0.000) 17.873 18.031 ( 0.000 2.220 0.000) 2.220 18.128 ( 0.000 -7.801 0.000) 7.801 18.319 ( 0.000 -14.486 0.000) 14.486 18.545 ( 0.000 14.803 0.000) 14.803 18.879 ( 0.000 -17.699 0.000) 17.699 19.445 ( 0.000 11.142 0.000) 11.142 19.637 ( 0.000 -8.169 0.000) 8.169 19.675 ( 0.000 10.430 0.000) 10.430 19.856 ( 0.000 -7.737 0.000) 7.737 20.637 ( 0.000 14.383 0.000) 14.383 20.863 ( 0.000 -8.056 0.000) 8.056 21.060 ( 0.000 20.785 0.000) 20.785 21.434 ( 0.000 -17.016 0.000) 17.016 22.562 ( 0.000 5.682 0.000) 5.682 22.640 ( 0.000 4.071 0.000) 4.071 22.711 ( 0.000 -9.344 0.000) 9.344 22.741 ( 0.000 -6.222 0.000) 6.222 23.438 ( 0.000 1.836 0.000) 1.836 23.485 ( 0.000 -2.823 0.000) 2.823 23.578 ( 0.000 2.299 0.000) 2.299 23.637 ( 0.000 -3.793 0.000) 3.793 ======================= Grid point 21 (14/30) ======================= q-point: ( 0.20 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.959 ( 2.714 17.319 0.000) 17.530 2.230 ( -3.316 -8.603 0.000) 9.220 2.354 ( 8.623 6.296 0.000) 10.677 2.398 ( 10.660 7.054 0.000) 12.782 2.544 ( -3.511 5.580 0.000) 6.592 2.571 ( 3.140 7.084 0.000) 7.749 2.594 ( -1.786 2.831 0.000) 3.347 2.685 ( -1.438 2.227 0.000) 2.651 2.724 ( 0.411 2.438 0.000) 2.472 2.761 ( 0.442 8.900 0.000) 8.911 2.862 ( 1.944 -1.797 0.000) 2.647 2.930 ( 9.359 -14.626 0.000) 17.364 2.990 ( -1.970 8.989 0.000) 9.203 3.109 ( 1.785 4.294 0.000) 4.650 3.112 ( -2.783 -3.418 0.000) 4.408 3.129 ( -5.026 3.552 0.000) 6.154 3.208 ( 3.810 12.202 0.000) 12.783 3.292 ( -5.075 2.251 0.000) 5.552 3.309 ( 0.082 4.391 0.000) 4.392 3.323 ( -4.176 3.941 0.000) 5.742 3.364 ( 8.076 -1.329 0.000) 8.184 3.408 ( 5.350 -4.864 0.000) 7.231 3.433 ( 1.244 -2.739 0.000) 3.008 3.465 ( -2.989 0.257 0.000) 3.000 3.666 ( -9.858 1.277 0.000) 9.940 3.687 ( 2.358 -3.666 0.000) 4.359 3.729 ( -3.135 -19.764 0.000) 20.011 3.797 ( -2.311 -10.842 0.000) 11.085 3.812 ( -3.809 -1.376 0.000) 4.050 3.925 ( -9.540 -13.056 0.000) 16.170 4.194 ( 5.173 0.872 0.000) 5.246 4.234 ( 4.175 -3.924 0.000) 5.729 4.304 ( 3.029 12.007 0.000) 12.384 4.456 ( -10.375 1.769 0.000) 10.525 4.584 ( 14.999 14.829 0.000) 21.092 4.751 ( -1.481 13.528 0.000) 13.609 4.841 ( 9.156 -11.426 0.000) 14.642 4.977 ( 3.467 -17.234 0.000) 17.579 4.990 ( 6.922 -8.721 0.000) 11.135 5.187 ( 0.331 -15.832 0.000) 15.835 5.264 ( -0.475 -6.994 0.000) 7.010 5.287 ( -0.586 -5.535 0.000) 5.566 5.490 ( -3.803 0.017 0.000) 3.803 5.524 ( -9.930 -0.876 0.000) 9.968 5.603 ( -2.287 -1.840 0.000) 2.935 5.621 ( -1.092 -3.668 0.000) 3.827 5.771 ( -0.843 2.607 0.000) 2.740 5.815 ( 1.110 -1.320 0.000) 1.724 5.889 ( 0.418 5.159 0.000) 5.176 6.004 ( 1.491 -3.995 0.000) 4.264 6.218 ( -14.083 2.908 0.000) 14.380 6.255 ( -7.957 0.130 0.000) 7.958 6.349 ( -4.598 3.691 0.000) 5.897 6.433 ( -2.618 -4.418 0.000) 5.135 6.557 ( 3.812 2.790 0.000) 4.724 6.588 ( 4.112 -0.936 0.000) 4.217 6.780 ( -7.221 2.607 0.000) 7.678 6.822 ( -11.801 1.357 0.000) 11.879 6.971 ( 3.113 -0.725 0.000) 3.197 6.972 ( -7.563 2.145 0.000) 7.861 7.120 ( -3.486 2.288 0.000) 4.170 7.151 ( 1.655 6.199 0.000) 6.416 7.195 ( 0.789 -3.338 0.000) 3.430 7.265 ( -4.704 -3.227 0.000) 5.704 7.304 ( -3.202 1.780 0.000) 3.663 7.321 ( 6.648 2.553 0.000) 7.121 7.391 ( 5.470 -2.355 0.000) 5.955 7.416 ( -3.726 -6.082 0.000) 7.133 7.495 ( 2.507 0.739 0.000) 2.613 7.575 ( 5.610 -6.440 0.000) 8.541 7.902 ( 5.305 5.752 0.000) 7.825 7.938 ( -1.341 3.186 0.000) 3.457 8.028 ( 0.670 -2.298 0.000) 2.394 8.094 ( -1.712 -6.740 0.000) 6.954 8.150 ( -4.559 4.617 0.000) 6.489 8.169 ( 1.548 7.135 0.000) 7.301 8.296 ( 1.013 -2.121 0.000) 2.351 8.297 ( 2.128 4.156 0.000) 4.669 8.379 ( -0.571 4.208 0.000) 4.246 8.381 ( -1.089 -3.907 0.000) 4.056 8.429 ( -2.117 1.212 0.000) 2.440 8.508 ( 4.054 -4.381 0.000) 5.968 8.518 ( -2.266 -2.986 0.000) 3.748 8.523 ( 1.587 -2.768 0.000) 3.191 8.628 ( 0.919 -2.956 0.000) 3.096 8.647 ( -0.543 -4.081 0.000) 4.117 8.718 ( 5.391 6.017 0.000) 8.079 8.843 ( 4.512 2.034 0.000) 4.949 8.851 ( 2.892 -2.738 0.000) 3.983 8.885 ( 3.052 -5.466 0.000) 6.261 8.969 ( 2.379 -3.036 0.000) 3.857 8.993 ( 7.437 -6.930 0.000) 10.165 9.144 ( 3.104 3.334 0.000) 4.555 9.193 ( 2.111 -0.773 0.000) 2.248 9.314 ( 3.356 -2.729 0.000) 4.326 9.330 ( 0.111 -3.397 0.000) 3.399 9.696 ( -5.260 7.963 0.000) 9.543 9.779 ( -9.437 -0.043 0.000) 9.437 9.868 ( -6.323 5.131 0.000) 8.143 9.963 ( -7.307 -3.080 0.000) 7.930 10.069 ( -1.212 1.394 0.000) 1.848 10.074 ( 0.500 -0.634 0.000) 0.807 10.241 ( -0.600 1.891 0.000) 1.984 10.279 ( 1.524 -1.085 0.000) 1.871 10.441 ( 2.362 0.321 0.000) 2.383 10.455 ( 2.522 -0.678 0.000) 2.611 10.537 ( -0.365 1.944 0.000) 1.978 10.573 ( -1.910 -1.629 0.000) 2.511 10.678 ( -0.758 4.356 0.000) 4.421 10.728 ( 1.779 -1.312 0.000) 2.210 10.827 ( -4.302 -1.041 0.000) 4.427 10.835 ( -5.276 -1.263 0.000) 5.425 10.970 ( -0.339 -0.038 0.000) 0.341 10.974 ( 1.524 0.526 0.000) 1.612 11.064 ( 3.779 4.139 0.000) 5.605 11.121 ( -0.824 0.537 0.000) 0.983 11.147 ( 3.722 -3.024 0.000) 4.796 11.211 ( 2.645 -6.421 0.000) 6.944 11.287 ( 4.200 4.293 0.000) 6.006 11.350 ( 10.305 -2.210 0.000) 10.540 11.365 ( 1.342 2.026 0.000) 2.430 11.426 ( -3.022 -2.298 0.000) 3.797 11.478 ( 0.222 -0.907 0.000) 0.934 11.499 ( -1.087 -2.912 0.000) 3.109 11.960 ( -2.100 0.300 0.000) 2.121 11.979 ( -2.875 -1.689 0.000) 3.334 12.053 ( -7.048 8.010 0.000) 10.669 12.217 ( -11.192 -8.261 0.000) 13.911 12.714 ( 3.500 3.609 0.000) 5.027 12.771 ( 2.161 -2.130 0.000) 3.034 13.085 ( 7.745 5.205 0.000) 9.332 13.155 ( 4.082 -1.667 0.000) 4.409 13.298 ( -0.932 0.259 0.000) 0.968 13.318 ( -0.312 -1.932 0.000) 1.957 13.365 ( 0.967 1.103 0.000) 1.467 13.403 ( -0.461 -2.548 0.000) 2.590 13.960 ( -6.100 6.707 0.000) 9.067 14.048 ( -2.796 7.278 0.000) 7.797 14.084 ( -9.535 -2.367 0.000) 9.825 14.154 ( -6.131 -0.612 0.000) 6.162 14.621 ( 14.620 -1.580 0.000) 14.705 14.681 ( 14.883 -4.426 0.000) 15.527 14.703 ( 13.644 -5.994 0.000) 14.903 14.713 ( 14.601 -3.473 0.000) 15.009 15.893 ( -3.337 3.153 0.000) 4.591 15.922 ( -3.870 0.581 0.000) 3.914 15.941 ( -6.250 0.846 0.000) 6.307 15.944 ( -2.686 -1.092 0.000) 2.900 16.452 ( 0.661 3.323 0.000) 3.388 16.498 ( 0.080 -1.247 0.000) 1.249 16.669 ( 5.712 3.177 0.000) 6.536 16.735 ( 1.984 -3.733 0.000) 4.228 16.839 ( 0.902 6.002 0.000) 6.069 16.873 ( 0.312 0.752 0.000) 0.814 17.201 ( -2.395 0.588 0.000) 2.466 17.221 ( -1.368 1.602 0.000) 2.107 17.676 ( 4.449 1.928 0.000) 4.849 17.706 ( -0.634 -0.203 0.000) 0.665 17.875 ( -8.376 10.819 0.000) 13.683 17.999 ( -3.827 -3.470 0.000) 5.166 18.192 ( 3.441 -1.514 0.000) 3.760 18.257 ( -3.320 -3.400 0.000) 4.752 18.549 ( -0.359 5.581 0.000) 5.593 18.788 ( -7.843 -14.793 0.000) 16.744 19.478 ( 2.462 8.690 0.000) 9.032 19.571 ( -3.187 1.927 0.000) 3.724 19.746 ( 3.594 1.622 0.000) 3.943 19.820 ( -2.549 -3.001 0.000) 3.937 20.685 ( 3.704 9.283 0.000) 9.995 20.815 ( -3.781 -0.789 0.000) 3.862 21.067 ( 0.444 10.554 0.000) 10.563 21.313 ( -9.837 -11.546 0.000) 15.168 22.601 ( 1.971 3.151 0.000) 3.717 22.669 ( 3.293 2.095 0.000) 3.903 22.691 ( -1.737 -6.120 0.000) 6.361 22.753 ( 1.045 -6.079 0.000) 6.168 23.470 ( 2.654 0.543 0.000) 2.709 23.497 ( 1.069 -2.090 0.000) 2.347 23.575 ( -0.350 2.003 0.000) 2.033 23.626 ( -1.040 -3.321 0.000) 3.480 ======================= Grid point 22 (15/30) ======================= q-point: ( 0.40 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.042 ( 5.100 10.316 0.000) 11.508 2.147 ( -4.630 0.454 0.000) 4.652 2.503 ( 0.122 4.667 0.000) 4.669 2.529 ( -2.388 2.356 0.000) 3.354 2.539 ( 6.810 5.519 0.000) 8.766 2.582 ( 3.969 2.851 0.000) 4.887 2.655 ( 2.785 3.046 0.000) 4.128 2.674 ( 0.360 2.054 0.000) 2.086 2.733 ( 1.840 6.776 0.000) 7.022 2.828 ( -5.596 -1.393 0.000) 5.766 2.902 ( 12.093 8.410 0.000) 14.730 2.950 ( -0.472 10.342 0.000) 10.353 3.001 ( -4.371 7.124 0.000) 8.358 3.050 ( -2.308 0.829 0.000) 2.453 3.154 ( -0.248 -2.614 0.000) 2.626 3.193 ( -1.167 11.876 0.000) 11.933 3.200 ( 11.421 -11.202 0.000) 15.997 3.214 ( -5.558 3.544 0.000) 6.592 3.260 ( -3.381 9.875 0.000) 10.438 3.279 ( 2.188 2.463 0.000) 3.295 3.357 ( -2.003 -0.383 0.000) 2.039 3.431 ( -1.806 -6.727 0.000) 6.965 3.508 ( 3.725 0.987 0.000) 3.854 3.542 ( -0.846 -7.062 0.000) 7.113 3.566 ( -4.160 -5.323 0.000) 6.756 3.641 ( 7.065 -1.063 0.000) 7.145 3.709 ( -10.422 -18.039 0.000) 20.834 3.726 ( 0.872 -2.715 0.000) 2.852 3.779 ( -1.566 -6.134 0.000) 6.331 3.794 ( -0.856 -13.541 0.000) 13.568 4.254 ( 2.000 -2.911 0.000) 3.532 4.262 ( -2.162 -4.692 0.000) 5.166 4.295 ( -3.348 -6.629 0.000) 7.427 4.299 ( -2.084 -5.612 0.000) 5.986 4.755 ( 3.757 6.372 0.000) 7.397 4.840 ( -4.314 -3.762 0.000) 5.724 4.919 ( 12.281 9.570 0.000) 15.570 5.053 ( -0.095 -1.443 0.000) 1.446 5.191 ( 9.354 5.730 0.000) 10.970 5.217 ( -1.219 3.598 0.000) 3.799 5.251 ( 0.327 0.618 0.000) 0.699 5.332 ( 5.835 -4.815 0.000) 7.565 5.414 ( 0.620 -2.769 0.000) 2.838 5.431 ( -1.369 -4.951 0.000) 5.137 5.572 ( -0.508 -1.895 0.000) 1.962 5.626 ( -2.730 -5.702 0.000) 6.322 5.751 ( -0.075 2.490 0.000) 2.491 5.769 ( -1.688 -0.594 0.000) 1.789 5.851 ( -4.233 7.592 0.000) 8.692 5.954 ( -8.771 1.327 0.000) 8.871 6.037 ( 0.297 -6.823 0.000) 6.829 6.102 ( -4.729 -12.195 0.000) 13.080 6.266 ( -0.719 1.498 0.000) 1.662 6.345 ( -5.764 -6.029 0.000) 8.341 6.620 ( -0.522 2.574 0.000) 2.626 6.647 ( -1.112 -0.803 0.000) 1.372 6.648 ( 0.264 0.133 0.000) 0.296 6.663 ( -4.098 -1.818 0.000) 4.483 6.821 ( -3.779 2.779 0.000) 4.691 6.858 ( -6.986 -1.219 0.000) 7.092 7.106 ( -0.005 1.639 0.000) 1.639 7.119 ( -2.058 -0.090 0.000) 2.060 7.193 ( 2.386 2.817 0.000) 3.692 7.223 ( 0.071 0.895 0.000) 0.897 7.297 ( -1.460 -2.693 0.000) 3.063 7.313 ( -4.416 -4.346 0.000) 6.195 7.475 ( 3.856 0.148 0.000) 3.859 7.484 ( 2.167 -0.510 0.000) 2.226 7.607 ( 8.063 4.305 0.000) 9.140 7.692 ( 2.057 -3.612 0.000) 4.156 7.949 ( 2.642 3.031 0.000) 4.021 7.995 ( 1.046 2.744 0.000) 2.936 8.048 ( 2.323 -4.530 0.000) 5.091 8.070 ( 4.823 -1.377 0.000) 5.016 8.140 ( 0.765 8.737 0.000) 8.770 8.190 ( -2.355 3.110 0.000) 3.901 8.264 ( -4.674 4.238 0.000) 6.309 8.276 ( -2.438 -1.303 0.000) 2.764 8.278 ( -2.532 2.422 0.000) 3.504 8.329 ( -5.654 0.077 0.000) 5.655 8.442 ( 1.688 -7.964 0.000) 8.141 8.475 ( -1.673 -8.827 0.000) 8.984 8.547 ( 1.775 -0.274 0.000) 1.797 8.563 ( 0.758 -2.287 0.000) 2.409 8.636 ( -0.014 -2.485 0.000) 2.485 8.637 ( -0.131 -3.893 0.000) 3.895 8.840 ( 5.391 2.988 0.000) 6.164 8.911 ( -0.747 -1.672 0.000) 1.831 8.924 ( 2.383 2.002 0.000) 3.112 8.927 ( 2.628 8.907 0.000) 9.287 9.074 ( 6.268 -7.384 0.000) 9.686 9.121 ( 3.370 -7.988 0.000) 8.670 9.247 ( 4.919 4.708 0.000) 6.809 9.260 ( 2.913 2.223 0.000) 3.664 9.328 ( 0.309 -2.640 0.000) 2.658 9.360 ( -0.184 -4.404 0.000) 4.407 9.584 ( -3.912 3.807 0.000) 5.459 9.603 ( -6.076 1.407 0.000) 6.236 9.750 ( -2.393 2.885 0.000) 3.748 9.806 ( -6.557 -1.956 0.000) 6.843 10.038 ( -1.255 0.504 0.000) 1.352 10.045 ( -1.960 -0.304 0.000) 1.983 10.304 ( 4.986 2.441 0.000) 5.552 10.351 ( 3.332 -2.293 0.000) 4.044 10.439 ( -1.554 1.086 0.000) 1.896 10.474 ( -1.291 -2.622 0.000) 2.923 10.521 ( -1.966 1.014 0.000) 2.212 10.523 ( -0.925 0.703 0.000) 1.162 10.694 ( 2.004 4.926 0.000) 5.318 10.735 ( -1.983 1.433 0.000) 2.447 10.776 ( 0.294 -3.401 0.000) 3.414 10.780 ( -0.473 -3.063 0.000) 3.099 10.963 ( 0.323 2.363 0.000) 2.385 10.987 ( -0.846 2.955 0.000) 3.074 11.094 ( -0.744 -3.714 0.000) 3.788 11.103 ( -0.390 -1.232 0.000) 1.292 11.233 ( 3.653 -1.735 0.000) 4.043 11.256 ( 2.647 -5.001 0.000) 5.658 11.311 ( -0.510 4.274 0.000) 4.304 11.359 ( -3.538 -0.235 0.000) 3.546 11.441 ( 2.677 2.447 0.000) 3.627 11.469 ( -0.110 1.176 0.000) 1.181 11.521 ( 3.782 -2.113 0.000) 4.332 11.529 ( 4.014 -4.337 0.000) 5.909 11.884 ( -3.075 0.406 0.000) 3.101 11.908 ( -3.784 -1.081 0.000) 3.936 11.970 ( -0.606 2.987 0.000) 3.048 12.021 ( -6.322 -2.712 0.000) 6.879 12.777 ( 2.267 1.239 0.000) 2.583 12.798 ( 0.260 -0.808 0.000) 0.849 13.202 ( 3.347 2.265 0.000) 4.042 13.225 ( 1.587 0.187 0.000) 1.598 13.279 ( -0.207 -0.114 0.000) 0.236 13.299 ( -1.327 -1.970 0.000) 2.375 13.390 ( 0.907 0.322 0.000) 0.962 13.396 ( -0.050 -0.337 0.000) 0.341 13.879 ( -1.192 0.859 0.000) 1.469 13.924 ( -5.466 -2.964 0.000) 6.218 14.054 ( 2.202 1.591 0.000) 2.717 14.090 ( -1.276 -1.290 0.000) 1.814 14.892 ( 9.880 2.324 0.000) 10.150 14.935 ( 7.415 0.145 0.000) 7.416 14.939 ( 7.142 -1.579 0.000) 7.315 14.948 ( 6.032 -0.227 0.000) 6.036 15.816 ( -2.531 1.364 0.000) 2.875 15.833 ( -3.628 -0.894 0.000) 3.737 15.836 ( -2.411 1.426 0.000) 2.801 15.867 ( -4.297 -1.275 0.000) 4.482 16.470 ( 1.013 1.368 0.000) 1.703 16.490 ( -0.819 -0.591 0.000) 1.010 16.769 ( 2.805 0.078 0.000) 2.807 16.775 ( 1.437 -1.208 0.000) 1.877 16.857 ( 0.886 2.865 0.000) 2.999 16.875 ( -0.442 0.990 0.000) 1.084 17.191 ( 1.448 4.160 0.000) 4.405 17.211 ( 0.054 2.858 0.000) 2.858 17.664 ( -2.452 8.253 0.000) 8.610 17.692 ( -5.112 10.296 0.000) 11.495 17.799 ( 4.157 -5.114 0.000) 6.590 17.895 ( -4.961 -9.336 0.000) 10.572 18.239 ( 0.713 1.030 0.000) 1.253 18.240 ( 1.142 -0.141 0.000) 1.150 18.538 ( 0.480 -2.338 0.000) 2.387 18.617 ( -7.256 -8.857 0.000) 11.450 19.514 ( 0.836 4.783 0.000) 4.856 19.528 ( -1.048 3.721 0.000) 3.866 19.791 ( 0.027 3.564 0.000) 3.564 19.793 ( 0.763 3.091 0.000) 3.184 20.743 ( 1.189 1.045 0.000) 1.583 20.754 ( -1.321 0.645 0.000) 1.470 21.074 ( 0.547 2.663 0.000) 2.719 21.130 ( -6.079 -2.288 0.000) 6.495 22.627 ( 1.057 1.504 0.000) 1.839 22.654 ( -1.648 -1.498 0.000) 2.227 22.743 ( 2.769 -2.619 0.000) 3.812 22.769 ( 0.068 -4.906 0.000) 4.907 23.522 ( 1.162 -0.818 0.000) 1.420 23.524 ( 1.784 -1.103 0.000) 2.097 23.568 ( 0.164 0.895 0.000) 0.910 23.596 ( -1.794 -2.040 0.000) 2.716 ======================= Grid point 45 (16/30) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( 0.000 0.000 27.199) 27.199 0.620 ( 0.000 0.000 27.378) 27.378 1.222 ( 0.000 0.000 16.821) 16.821 1.238 ( 0.000 0.000 -27.829) 27.829 1.256 ( 0.000 0.000 8.166) 8.166 1.906 ( 0.000 0.000 23.230) 23.230 2.290 ( 0.000 0.000 -38.540) 38.540 2.321 ( 0.000 0.000 17.680) 17.680 2.322 ( 0.000 0.000 0.165) 0.165 2.612 ( 0.000 0.000 -7.751) 7.751 2.650 ( 0.000 0.000 3.962) 3.962 2.786 ( 0.000 0.000 1.670) 1.670 2.895 ( 0.000 0.000 1.051) 1.051 3.052 ( 0.000 0.000 -12.185) 12.185 3.117 ( 0.000 0.000 3.584) 3.584 3.172 ( 0.000 0.000 2.469) 2.469 3.231 ( 0.000 0.000 -3.730) 3.730 3.278 ( 0.000 0.000 4.658) 4.658 3.297 ( 0.000 0.000 -5.633) 5.633 3.386 ( 0.000 0.000 5.380) 5.380 3.395 ( 0.000 0.000 15.913) 15.913 3.420 ( 0.000 0.000 -11.393) 11.393 3.483 ( 0.000 0.000 -0.813) 0.813 3.676 ( 0.000 0.000 5.558) 5.558 3.749 ( 0.000 0.000 -0.602) 0.602 3.852 ( 0.000 0.000 -19.081) 19.081 3.879 ( 0.000 0.000 -4.037) 4.037 3.930 ( 0.000 0.000 -8.029) 8.029 4.185 ( 0.000 0.000 8.354) 8.354 4.391 ( 0.000 0.000 -8.141) 8.141 4.659 ( 0.000 0.000 2.971) 2.971 4.768 ( 0.000 0.000 -5.926) 5.926 4.948 ( 0.000 0.000 11.813) 11.813 4.988 ( 0.000 0.000 10.942) 10.942 5.072 ( 0.000 0.000 -0.125) 0.125 5.126 ( 0.000 0.000 9.974) 9.974 5.211 ( 0.000 0.000 -3.601) 3.601 5.299 ( 0.000 0.000 8.986) 8.986 5.356 ( 0.000 0.000 -3.617) 3.617 5.428 ( 0.000 0.000 -0.153) 0.153 5.440 ( 0.000 0.000 0.162) 0.162 5.589 ( 0.000 0.000 -11.880) 11.880 5.607 ( 0.000 0.000 9.493) 9.493 5.688 ( 0.000 0.000 9.853) 9.853 5.888 ( 0.000 0.000 -2.269) 2.269 5.929 ( 0.000 0.000 10.296) 10.296 5.940 ( 0.000 0.000 1.785) 1.785 6.014 ( 0.000 0.000 -13.176) 13.176 6.043 ( 0.000 0.000 -5.751) 5.751 6.113 ( 0.000 0.000 -8.339) 8.339 6.143 ( 0.000 0.000 -5.141) 5.141 6.232 ( 0.000 0.000 -2.792) 2.792 6.238 ( 0.000 0.000 -9.975) 9.975 6.247 ( 0.000 0.000 -2.568) 2.568 6.486 ( 0.000 0.000 0.386) 0.386 6.540 ( 0.000 0.000 -2.850) 2.850 6.759 ( 0.000 0.000 3.663) 3.663 6.772 ( 0.000 0.000 3.558) 3.558 6.894 ( 0.000 0.000 12.564) 12.564 6.985 ( 0.000 0.000 2.638) 2.638 7.067 ( 0.000 0.000 -3.757) 3.757 7.187 ( 0.000 0.000 -11.910) 11.910 7.209 ( 0.000 0.000 9.402) 9.402 7.351 ( 0.000 0.000 13.256) 13.256 7.422 ( 0.000 0.000 -8.614) 8.614 7.467 ( 0.000 0.000 1.522) 1.522 7.709 ( 0.000 0.000 8.678) 8.678 7.789 ( 0.000 0.000 -0.793) 0.793 7.863 ( 0.000 0.000 0.415) 0.415 7.903 ( 0.000 0.000 -10.053) 10.053 7.922 ( 0.000 0.000 0.894) 0.894 7.970 ( 0.000 0.000 -7.636) 7.636 8.022 ( 0.000 0.000 3.845) 3.845 8.041 ( 0.000 0.000 5.940) 5.940 8.112 ( 0.000 0.000 -3.546) 3.546 8.172 ( 0.000 0.000 -3.301) 3.301 8.290 ( 0.000 0.000 4.674) 4.674 8.395 ( 0.000 0.000 -2.870) 2.870 8.422 ( 0.000 0.000 -0.625) 0.625 8.440 ( 0.000 0.000 5.372) 5.372 8.442 ( 0.000 0.000 -3.316) 3.316 8.487 ( 0.000 0.000 7.729) 7.729 8.574 ( 0.000 0.000 -5.431) 5.431 8.673 ( 0.000 0.000 4.685) 4.685 8.700 ( 0.000 0.000 -7.898) 7.898 8.813 ( 0.000 0.000 -5.804) 5.804 8.934 ( 0.000 0.000 1.313) 1.313 8.981 ( 0.000 0.000 -2.233) 2.233 8.984 ( 0.000 0.000 1.463) 1.463 9.099 ( 0.000 0.000 -5.929) 5.929 9.149 ( 0.000 0.000 2.246) 2.246 9.198 ( 0.000 0.000 -1.709) 1.709 9.218 ( 0.000 0.000 0.173) 0.173 9.225 ( 0.000 0.000 0.069) 0.069 9.615 ( 0.000 0.000 8.257) 8.257 9.659 ( 0.000 0.000 5.125) 5.125 9.749 ( 0.000 0.000 -3.223) 3.223 9.762 ( 0.000 0.000 -3.087) 3.087 9.798 ( 0.000 0.000 11.855) 11.855 9.850 ( 0.000 0.000 1.088) 1.088 9.908 ( 0.000 0.000 5.879) 5.879 10.100 ( 0.000 0.000 7.135) 7.135 10.154 ( 0.000 0.000 9.283) 9.283 10.260 ( 0.000 0.000 -15.859) 15.859 10.349 ( 0.000 0.000 -14.124) 14.124 10.387 ( 0.000 0.000 -10.000) 10.000 10.715 ( 0.000 0.000 4.362) 4.362 10.789 ( 0.000 0.000 -2.144) 2.144 10.904 ( 0.000 0.000 6.100) 6.100 10.910 ( 0.000 0.000 0.222) 0.222 10.935 ( 0.000 0.000 -2.209) 2.209 11.020 ( 0.000 0.000 -4.279) 4.279 11.038 ( 0.000 0.000 6.177) 6.177 11.159 ( 0.000 0.000 6.084) 6.084 11.168 ( 0.000 0.000 -4.450) 4.450 11.276 ( 0.000 0.000 -3.529) 3.529 11.320 ( 0.000 0.000 0.289) 0.289 11.324 ( 0.000 0.000 0.245) 0.245 11.335 ( 0.000 0.000 1.797) 1.797 11.395 ( 0.000 0.000 -3.133) 3.133 11.485 ( 0.000 0.000 7.423) 7.423 11.646 ( 0.000 0.000 -5.755) 5.755 11.686 ( 0.000 0.000 1.284) 1.284 11.714 ( 0.000 0.000 -0.945) 0.945 11.818 ( 0.000 0.000 2.471) 2.471 11.851 ( 0.000 0.000 1.869) 1.869 11.915 ( 0.000 0.000 0.653) 0.653 11.927 ( 0.000 0.000 -0.379) 0.379 11.935 ( 0.000 0.000 2.744) 2.744 12.090 ( 0.000 0.000 -7.770) 7.770 13.047 ( 0.000 0.000 0.831) 0.831 13.054 ( 0.000 0.000 0.640) 0.640 13.059 ( 0.000 0.000 0.175) 0.175 13.067 ( 0.000 0.000 -0.836) 0.836 13.437 ( 0.000 0.000 0.898) 0.898 13.462 ( 0.000 0.000 -1.104) 1.104 13.525 ( 0.000 0.000 1.949) 1.949 13.578 ( 0.000 0.000 -2.295) 2.295 14.179 ( 0.000 0.000 1.166) 1.166 14.206 ( 0.000 0.000 -0.948) 0.948 14.403 ( 0.000 0.000 6.062) 6.062 14.542 ( 0.000 0.000 -5.106) 5.106 15.377 ( 0.000 0.000 0.732) 0.732 15.395 ( 0.000 0.000 -0.669) 0.669 16.013 ( 0.000 0.000 0.062) 0.062 16.014 ( 0.000 0.000 -0.048) 0.048 16.032 ( 0.000 0.000 0.204) 0.204 16.039 ( 0.000 0.000 -0.320) 0.320 16.154 ( 0.000 0.000 0.086) 0.086 16.155 ( 0.000 0.000 -0.035) 0.035 16.594 ( 0.000 0.000 4.841) 4.841 16.725 ( 0.000 0.000 -5.806) 5.806 16.773 ( 0.000 0.000 0.770) 0.770 16.804 ( 0.000 0.000 -2.154) 2.154 17.063 ( 0.000 0.000 9.152) 9.152 17.063 ( 0.000 0.000 2.133) 2.133 17.102 ( 0.000 0.000 -1.189) 1.189 17.318 ( 0.000 0.000 -12.922) 12.922 17.970 ( 0.000 0.000 13.662) 13.662 18.246 ( 0.000 0.000 5.331) 5.331 18.255 ( 0.000 0.000 -10.908) 10.908 18.432 ( 0.000 0.000 -10.969) 10.969 18.868 ( 0.000 0.000 7.883) 7.883 19.044 ( 0.000 0.000 -6.990) 6.990 19.146 ( 0.000 0.000 17.584) 17.584 19.421 ( 0.000 0.000 3.984) 3.984 19.499 ( 0.000 0.000 -2.525) 2.525 19.528 ( 0.000 0.000 -14.936) 14.936 19.791 ( 0.000 0.000 0.107) 0.107 19.793 ( 0.000 0.000 0.053) 0.053 20.593 ( 0.000 0.000 8.733) 8.733 20.770 ( 0.000 0.000 -5.842) 5.842 22.444 ( 0.000 0.000 1.321) 1.321 22.476 ( 0.000 0.000 -1.246) 1.246 23.436 ( 0.000 0.000 0.491) 0.491 23.443 ( 0.000 0.000 3.562) 3.562 23.451 ( 0.000 0.000 -0.666) 0.666 23.536 ( 0.000 0.000 -3.825) 3.825 24.015 ( 0.000 0.000 0.130) 0.130 24.015 ( 0.000 0.000 0.099) 0.099 ======================= Grid point 46 (17/30) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 23.329 0.000 17.137) 28.947 0.970 ( 21.461 0.000 19.557) 29.036 1.378 ( 14.384 0.000 -12.203) 18.863 1.506 ( 19.034 0.000 -20.386) 27.891 1.653 ( 35.404 0.000 24.269) 42.924 1.852 ( -4.669 0.000 22.449) 22.929 2.279 ( -4.508 0.000 -5.932) 7.450 2.380 ( 5.063 0.000 16.267) 17.036 2.418 ( 12.408 0.000 -30.166) 32.618 2.544 ( -9.979 0.000 1.155) 10.045 2.629 ( -3.707 0.000 -3.607) 5.172 2.648 ( -13.596 0.000 -4.442) 14.303 2.768 ( -2.586 0.000 1.782) 3.140 2.873 ( -11.371 0.000 0.511) 11.383 2.979 ( -11.912 0.000 7.073) 13.854 3.052 ( -6.454 0.000 4.707) 7.988 3.144 ( -8.454 0.000 4.995) 9.819 3.156 ( -7.588 0.000 -5.573) 9.415 3.208 ( -5.046 0.000 -3.652) 6.229 3.286 ( -7.258 0.000 10.200) 12.519 3.293 ( -5.770 0.000 -5.711) 8.118 3.450 ( -1.695 0.000 -4.019) 4.361 3.633 ( 4.196 0.000 -4.185) 5.926 3.663 ( -8.773 0.000 -10.179) 13.438 3.844 ( 10.012 0.000 5.930) 11.636 3.984 ( 11.443 0.000 -9.301) 14.746 4.028 ( 12.534 0.000 -1.680) 12.646 4.086 ( 12.627 0.000 -5.042) 13.597 4.275 ( 8.821 0.000 6.920) 11.212 4.430 ( 2.792 0.000 -5.747) 6.389 4.689 ( -1.455 0.000 3.073) 3.401 4.746 ( -8.753 0.000 -3.304) 9.356 4.804 ( -8.108 0.000 3.735) 8.927 4.849 ( -1.226 0.000 0.705) 1.415 5.010 ( -3.787 0.000 5.850) 6.969 5.080 ( -8.054 0.000 3.039) 8.608 5.154 ( -5.154 0.000 9.250) 10.589 5.263 ( 1.724 0.000 10.092) 10.238 5.290 ( -5.903 0.000 -4.322) 7.316 5.457 ( 6.125 0.000 -1.296) 6.261 5.545 ( -1.253 0.000 3.593) 3.805 5.575 ( 8.498 0.000 7.662) 11.442 5.697 ( 1.769 0.000 -10.590) 10.736 5.743 ( 0.165 0.000 7.492) 7.494 5.780 ( -6.370 0.000 2.873) 6.988 5.941 ( 3.789 0.000 -13.466) 13.989 5.953 ( 2.817 0.000 9.428) 9.840 6.002 ( 0.434 0.000 -4.392) 4.413 6.062 ( -3.415 0.000 -5.691) 6.637 6.125 ( 2.760 0.000 -6.156) 6.747 6.176 ( 3.850 0.000 1.525) 4.141 6.266 ( 3.995 0.000 -5.366) 6.689 6.377 ( 5.179 0.000 -11.300) 12.430 6.386 ( 10.464 0.000 -10.069) 14.522 6.483 ( -1.921 0.000 0.174) 1.929 6.520 ( -0.691 0.000 -2.052) 2.165 6.641 ( -8.202 0.000 4.703) 9.455 6.684 ( -5.273 0.000 1.682) 5.535 6.833 ( -4.779 0.000 4.848) 6.808 6.867 ( -9.478 0.000 -0.209) 9.481 7.163 ( 1.117 0.000 3.950) 4.105 7.248 ( -5.767 0.000 5.557) 8.009 7.307 ( 11.928 0.000 3.580) 12.453 7.352 ( 6.679 0.000 -4.313) 7.951 7.436 ( 3.466 0.000 -2.513) 4.281 7.475 ( 0.370 0.000 -1.293) 1.345 7.699 ( -0.397 0.000 4.371) 4.389 7.730 ( -6.850 0.000 -1.089) 6.936 7.748 ( -5.079 0.000 5.709) 7.641 7.903 ( -3.058 0.000 4.551) 5.483 7.924 ( -3.194 0.000 -2.642) 4.145 7.988 ( -0.941 0.000 0.852) 1.269 8.012 ( -0.192 0.000 -4.745) 4.749 8.013 ( 3.315 0.000 2.885) 4.394 8.118 ( -1.642 0.000 -4.144) 4.457 8.132 ( -1.652 0.000 -5.403) 5.650 8.234 ( -8.659 0.000 -0.718) 8.689 8.261 ( -12.849 0.000 -2.070) 13.015 8.274 ( -1.097 0.000 2.997) 3.192 8.371 ( -1.574 0.000 -2.556) 3.002 8.390 ( -3.757 0.000 6.600) 7.594 8.493 ( -6.707 0.000 2.645) 7.210 8.582 ( 7.342 0.000 7.445) 10.456 8.643 ( -4.209 0.000 1.622) 4.510 8.828 ( 5.903 0.000 0.917) 5.974 8.856 ( 1.871 0.000 -0.030) 1.871 8.977 ( -0.486 0.000 -2.916) 2.957 9.021 ( 7.276 0.000 -7.246) 10.268 9.040 ( 3.813 0.000 -2.049) 4.329 9.066 ( -2.215 0.000 -0.254) 2.229 9.163 ( 1.990 0.000 -0.537) 2.061 9.179 ( 3.166 0.000 -0.433) 3.195 9.295 ( 2.723 0.000 1.089) 2.933 9.317 ( 6.353 0.000 -0.407) 6.366 9.572 ( -2.471 0.000 7.448) 7.848 9.598 ( -4.703 0.000 4.212) 6.314 9.699 ( -2.790 0.000 1.663) 3.248 9.743 ( -0.964 0.000 -3.526) 3.655 9.851 ( -6.892 0.000 6.538) 9.500 9.879 ( 1.730 0.000 1.449) 2.256 9.950 ( 6.016 0.000 9.909) 11.592 10.055 ( -5.027 0.000 8.207) 9.625 10.134 ( 0.540 0.000 8.424) 8.441 10.270 ( 0.321 0.000 -13.256) 13.260 10.319 ( -12.811 0.000 -13.701) 18.757 10.359 ( 1.293 0.000 -10.547) 10.626 10.379 ( -13.250 0.000 17.425) 21.891 10.633 ( -14.221 0.000 -4.971) 15.065 10.700 ( -3.535 0.000 5.219) 6.304 10.796 ( -3.200 0.000 -2.957) 4.357 10.871 ( -3.405 0.000 0.781) 3.494 10.896 ( -3.678 0.000 -0.169) 3.682 10.937 ( 0.173 0.000 5.471) 5.474 11.057 ( 1.242 0.000 -3.659) 3.864 11.095 ( -3.971 0.000 3.494) 5.289 11.136 ( -2.646 0.000 6.313) 6.845 11.173 ( -4.318 0.000 -2.744) 5.116 11.243 ( -5.608 0.000 3.759) 6.751 11.248 ( -3.050 0.000 -3.369) 4.544 11.356 ( -3.831 0.000 -5.227) 6.481 11.514 ( 7.523 0.000 3.349) 8.235 11.601 ( 6.919 0.000 -3.403) 7.711 11.795 ( -0.727 0.000 1.274) 1.467 11.799 ( -0.849 0.000 2.243) 2.398 11.877 ( -1.651 0.000 -0.187) 1.662 11.877 ( -1.965 0.000 -0.096) 1.967 11.915 ( -1.743 0.000 2.503) 3.050 12.042 ( -2.752 0.000 -6.772) 7.309 12.284 ( 21.091 0.000 2.418) 21.229 12.385 ( 15.959 0.000 -6.853) 17.369 12.987 ( -3.459 0.000 4.852) 5.959 13.066 ( -0.874 0.000 -2.432) 2.585 13.288 ( 10.459 0.000 4.863) 11.534 13.372 ( 17.447 0.000 -2.436) 17.616 13.459 ( 1.107 0.000 1.127) 1.580 13.484 ( 2.842 0.000 -1.012) 3.017 13.520 ( 0.852 0.000 1.158) 1.438 13.536 ( -3.062 0.000 -0.009) 3.062 13.758 ( -11.964 0.000 12.852) 17.559 13.985 ( -13.150 0.000 -5.563) 14.278 14.802 ( 23.780 0.000 8.297) 25.186 15.210 ( 30.638 0.000 -27.416) 41.114 15.480 ( 7.752 0.000 -0.426) 7.764 15.482 ( 10.942 0.000 -2.284) 11.178 15.941 ( -4.765 0.000 0.174) 4.768 15.943 ( -4.804 0.000 0.192) 4.808 16.070 ( 0.760 0.000 0.328) 0.828 16.079 ( 0.826 0.000 -0.360) 0.901 16.160 ( 0.650 0.000 0.607) 0.889 16.200 ( 3.604 0.000 -4.248) 5.571 16.614 ( 2.373 0.000 3.854) 4.525 16.700 ( -0.788 0.000 -1.026) 1.293 16.752 ( -5.731 0.000 -2.416) 6.220 16.789 ( -3.750 0.000 -3.846) 5.371 16.979 ( -6.430 0.000 4.012) 7.579 17.013 ( -5.284 0.000 0.738) 5.335 17.212 ( 8.144 0.000 3.551) 8.884 17.390 ( 7.903 0.000 -11.201) 13.708 18.011 ( 4.391 0.000 13.410) 14.111 18.106 ( -31.637 0.000 22.088) 38.585 18.260 ( 0.332 0.000 -1.617) 1.651 18.347 ( 5.177 0.000 -4.584) 6.915 18.421 ( -1.681 0.000 -7.275) 7.467 18.462 ( -31.863 0.000 -8.489) 32.975 19.160 ( -2.907 0.000 14.395) 14.686 19.318 ( -6.179 0.000 2.405) 6.630 19.400 ( -4.018 0.000 -5.309) 6.658 19.499 ( -4.881 0.000 -13.618) 14.466 20.307 ( 27.612 0.000 1.195) 27.638 20.341 ( 18.016 0.000 -1.750) 18.101 20.619 ( 1.726 0.000 9.177) 9.338 20.800 ( 2.385 0.000 -5.909) 6.373 22.522 ( 7.279 0.000 4.506) 8.561 22.750 ( 17.656 0.000 -18.718) 25.731 23.193 ( -12.336 0.000 5.165) 13.373 23.347 ( -6.134 0.000 -7.636) 9.794 23.622 ( 4.632 0.000 1.865) 4.994 23.640 ( 8.032 0.000 -0.055) 8.032 23.941 ( -5.691 0.000 3.806) 6.846 23.972 ( -3.725 0.000 -0.181) 3.730 ======================= Grid point 47 (18/30) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 16.648 0.000 23.354) 28.680 1.445 ( 30.265 0.000 9.719) 31.787 1.653 ( -12.019 0.000 22.503) 25.511 1.769 ( 22.012 0.000 -14.970) 26.620 1.842 ( 12.072 0.000 -14.563) 18.916 2.062 ( -21.877 0.000 -0.818) 21.893 2.143 ( -14.920 0.000 -11.652) 18.931 2.218 ( -18.573 0.000 -6.335) 19.624 2.489 ( 22.801 0.000 9.731) 24.790 2.581 ( 15.127 0.000 8.133) 17.175 2.666 ( 8.323 0.000 1.435) 8.446 2.708 ( -2.183 0.000 10.244) 10.474 2.754 ( -4.948 0.000 8.705) 10.013 2.803 ( 12.795 0.000 -12.347) 17.781 2.866 ( 8.138 0.000 -2.731) 8.584 2.889 ( -6.859 0.000 9.719) 11.896 2.949 ( -4.847 0.000 -7.621) 9.032 3.047 ( -8.229 0.000 -4.189) 9.234 3.087 ( -1.754 0.000 4.377) 4.715 3.125 ( -3.618 0.000 5.784) 6.823 3.247 ( -6.191 0.000 4.072) 7.410 3.350 ( -2.811 0.000 -17.040) 17.271 3.440 ( -22.937 0.000 0.469) 22.941 3.464 ( -9.313 0.000 -11.768) 15.008 4.053 ( 10.136 0.000 2.675) 10.483 4.190 ( 8.563 0.000 -10.385) 13.461 4.202 ( -1.004 0.000 3.308) 3.457 4.318 ( 3.498 0.000 -4.476) 5.681 4.460 ( 8.720 0.000 -0.814) 8.758 4.465 ( -6.108 0.000 -1.304) 6.246 4.477 ( 0.771 0.000 1.912) 2.062 4.582 ( -1.832 0.000 -5.046) 5.369 4.845 ( 0.609 0.000 7.921) 7.945 4.870 ( -2.197 0.000 2.490) 3.321 4.893 ( -4.820 0.000 4.662) 6.705 4.900 ( -6.834 0.000 4.569) 8.220 5.163 ( 8.171 0.000 6.076) 10.183 5.289 ( -0.738 0.000 15.678) 15.696 5.329 ( 9.502 0.000 -7.878) 12.343 5.522 ( 0.558 0.000 2.158) 2.229 5.533 ( -7.494 0.000 -2.563) 7.920 5.608 ( 5.792 0.000 -9.456) 11.089 5.629 ( -8.790 0.000 -1.548) 8.926 5.755 ( -3.963 0.000 -5.699) 6.942 5.790 ( 10.015 0.000 6.337) 11.852 5.950 ( -4.818 0.000 1.377) 5.011 5.997 ( 0.560 0.000 -9.660) 9.677 6.016 ( -0.109 0.000 -4.869) 4.870 6.122 ( 8.692 0.000 9.015) 12.523 6.174 ( 4.686 0.000 2.030) 5.107 6.262 ( 0.010 0.000 6.799) 6.799 6.296 ( -3.531 0.000 0.257) 3.540 6.379 ( -3.109 0.000 0.416) 3.137 6.395 ( 2.436 0.000 -7.664) 8.042 6.442 ( -7.706 0.000 3.358) 8.406 6.523 ( -3.802 0.000 -2.358) 4.474 6.589 ( -1.724 0.000 -5.426) 5.693 6.637 ( 9.609 0.000 -12.348) 15.646 6.650 ( -7.878 0.000 1.788) 8.079 6.767 ( -3.642 0.000 -7.393) 8.242 7.216 ( 6.232 0.000 5.110) 8.059 7.224 ( 3.236 0.000 3.788) 4.982 7.324 ( -4.957 0.000 1.954) 5.328 7.379 ( -6.479 0.000 0.256) 6.484 7.537 ( 5.065 0.000 -0.903) 5.145 7.549 ( 3.189 0.000 0.503) 3.229 7.611 ( -4.324 0.000 3.530) 5.582 7.638 ( -5.150 0.000 -1.513) 5.368 7.776 ( 5.457 0.000 4.007) 6.770 7.833 ( 1.523 0.000 0.331) 1.559 7.872 ( -2.906 0.000 3.864) 4.835 7.915 ( -3.911 0.000 6.559) 7.636 7.966 ( -1.846 0.000 5.196) 5.514 8.018 ( 0.304 0.000 -5.451) 5.460 8.031 ( -7.508 0.000 3.494) 8.281 8.068 ( -4.028 0.000 -3.034) 5.042 8.209 ( 6.299 0.000 -3.209) 7.069 8.236 ( 1.938 0.000 -3.358) 3.877 8.275 ( -0.893 0.000 2.244) 2.415 8.333 ( -5.189 0.000 -2.173) 5.625 8.374 ( 9.628 0.000 3.531) 10.255 8.417 ( 2.403 0.000 0.778) 2.526 8.525 ( -6.574 0.000 2.687) 7.102 8.672 ( -12.927 0.000 -7.377) 14.884 8.776 ( 7.253 0.000 5.696) 9.222 8.927 ( 4.692 0.000 -6.156) 7.740 8.941 ( -5.761 0.000 -2.139) 6.145 9.018 ( -3.465 0.000 -10.060) 10.640 9.130 ( 6.714 0.000 6.088) 9.064 9.179 ( 6.302 0.000 1.817) 6.559 9.207 ( 0.432 0.000 2.312) 2.352 9.263 ( -1.135 0.000 -1.321) 1.741 9.398 ( 10.208 0.000 -0.601) 10.226 9.412 ( 3.119 0.000 -0.588) 3.174 9.496 ( -4.996 0.000 3.998) 6.399 9.547 ( -0.734 0.000 4.984) 5.038 9.606 ( -5.340 0.000 1.286) 5.492 9.662 ( -6.939 0.000 7.547) 10.252 9.727 ( 0.888 0.000 -5.623) 5.692 9.819 ( -7.428 0.000 -4.291) 8.579 10.062 ( 3.306 0.000 3.280) 4.657 10.070 ( 1.995 0.000 5.406) 5.763 10.132 ( 2.902 0.000 -3.669) 4.678 10.193 ( 5.222 0.000 9.423) 10.773 10.241 ( -4.243 0.000 -7.560) 8.670 10.300 ( -3.241 0.000 10.286) 10.784 10.412 ( 3.631 0.000 -8.208) 8.975 10.502 ( -5.022 0.000 -5.679) 7.581 10.724 ( 4.785 0.000 0.193) 4.789 10.748 ( -0.234 0.000 -1.292) 1.313 10.794 ( -3.678 0.000 1.276) 3.893 10.822 ( -3.906 0.000 -0.430) 3.930 10.973 ( 2.584 0.000 4.451) 5.147 11.025 ( -2.781 0.000 4.745) 5.500 11.090 ( 1.403 0.000 -4.631) 4.839 11.091 ( -0.831 0.000 4.892) 4.962 11.137 ( -0.288 0.000 -4.060) 4.070 11.137 ( -4.572 0.000 4.138) 6.166 11.178 ( -0.934 0.000 -2.910) 3.056 11.259 ( -5.288 0.000 -5.228) 7.436 11.664 ( 6.481 0.000 3.519) 7.375 11.741 ( 5.070 0.000 -2.407) 5.612 11.761 ( -2.941 0.000 2.550) 3.893 11.783 ( -0.532 0.000 0.174) 0.560 11.850 ( -0.443 0.000 -0.088) 0.451 11.858 ( 1.477 0.000 -0.741) 1.652 11.870 ( -2.201 0.000 1.651) 2.751 11.952 ( -5.595 0.000 -4.120) 6.948 12.648 ( 11.304 0.000 -1.440) 11.395 12.658 ( 16.619 0.000 -1.598) 16.696 12.859 ( -8.869 0.000 3.581) 9.565 12.954 ( -10.877 0.000 -3.925) 11.563 13.429 ( 3.790 0.000 9.744) 10.455 13.460 ( -0.065 0.000 2.901) 2.902 13.479 ( 1.311 0.000 0.005) 1.311 13.499 ( -0.378 0.000 0.607) 0.715 13.520 ( 1.637 0.000 0.484) 1.708 13.604 ( -5.498 0.000 5.727) 7.939 13.666 ( 5.495 0.000 -8.029) 9.730 13.774 ( -6.745 0.000 -6.454) 9.336 15.428 ( 30.770 0.000 8.286) 31.866 15.578 ( 11.436 0.000 -2.477) 11.701 15.686 ( 11.509 0.000 0.669) 11.528 15.744 ( 0.802 0.000 -3.032) 3.136 15.814 ( -7.022 0.000 1.004) 7.094 15.877 ( 6.622 0.000 -5.221) 8.433 16.023 ( -8.659 0.000 0.807) 8.697 16.040 ( -4.297 0.000 -0.523) 4.329 16.193 ( 3.563 0.000 1.900) 4.038 16.308 ( 8.377 0.000 -9.721) 12.833 16.420 ( -19.987 0.000 4.482) 20.483 16.563 ( -13.374 0.000 -7.156) 15.168 16.723 ( 3.987 0.000 1.187) 4.160 16.771 ( 4.812 0.000 -2.269) 5.320 16.835 ( -6.338 0.000 3.387) 7.186 16.887 ( -6.130 0.000 -1.317) 6.270 17.403 ( 10.172 0.000 8.002) 12.942 17.625 ( 13.863 0.000 -10.910) 17.641 17.646 ( -14.766 0.000 14.902) 20.979 17.950 ( -18.764 0.000 -11.165) 21.834 18.157 ( 9.217 0.000 11.245) 14.540 18.338 ( -6.997 0.000 3.286) 7.730 18.350 ( 5.327 0.000 -3.673) 6.470 18.413 ( 0.183 0.000 -4.788) 4.792 19.117 ( 0.234 0.000 9.423) 9.426 19.185 ( -5.829 0.000 4.154) 7.157 19.339 ( -0.830 0.000 -9.028) 9.066 19.387 ( -4.946 0.000 -12.647) 13.580 20.546 ( 5.669 0.000 8.599) 10.299 20.623 ( -1.802 0.000 10.760) 10.910 20.702 ( 11.492 0.000 -4.335) 12.282 20.824 ( -1.316 0.000 -6.186) 6.324 22.715 ( 10.748 0.000 8.883) 13.944 22.946 ( -11.639 0.000 8.625) 14.486 23.041 ( 10.830 0.000 -19.302) 22.132 23.218 ( -6.909 0.000 -14.269) 15.853 23.714 ( 4.687 0.000 5.039) 6.882 23.776 ( 5.595 0.000 -1.068) 5.696 23.821 ( -5.692 0.000 5.564) 7.959 23.881 ( -4.840 0.000 -0.786) 4.903 ======================= Grid point 50 (19/30) ======================= q-point: ( 0.00 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 0.000 24.353 17.569) 30.029 1.044 ( 0.000 19.681 25.913) 32.540 1.386 ( 0.000 13.970 -23.742) 27.547 1.544 ( 0.000 22.697 -19.895) 30.182 1.624 ( 0.000 40.825 29.167) 50.174 1.981 ( 0.000 7.442 20.500) 21.809 2.359 ( 0.000 3.655 -1.176) 3.840 2.399 ( 0.000 13.669 -11.028) 17.563 2.432 ( 0.000 9.810 -7.420) 12.300 2.643 ( 0.000 2.591 -5.314) 5.912 2.678 ( 0.000 2.805 6.550) 7.125 2.821 ( 0.000 2.676 2.306) 3.533 2.939 ( 0.000 3.275 -1.217) 3.494 3.043 ( 0.000 -1.627 -8.226) 8.386 3.098 ( 0.000 -4.828 2.384) 5.384 3.135 ( 0.000 -3.061 -0.270) 3.073 3.174 ( 0.000 -12.823 -2.109) 12.995 3.197 ( 0.000 -4.615 0.573) 4.650 3.239 ( 0.000 -7.581 4.969) 9.065 3.274 ( 0.000 -1.891 2.032) 2.776 3.331 ( 0.000 -10.728 -3.442) 11.267 3.412 ( 0.000 -0.732 -0.580) 0.934 3.459 ( 0.000 4.508 3.374) 5.631 3.550 ( 0.000 -5.785 6.544) 8.734 3.649 ( 0.000 -6.913 -2.077) 7.219 3.740 ( 0.000 -4.832 1.314) 5.008 3.885 ( 0.000 3.095 -18.460) 18.717 3.889 ( 0.000 -0.926 -8.816) 8.864 4.194 ( 0.000 -4.601 12.142) 12.984 4.446 ( 0.000 -7.158 -6.969) 9.990 4.575 ( 0.000 -6.450 -3.830) 7.502 4.635 ( 0.000 -7.140 -4.170) 8.269 4.893 ( 0.000 -6.027 9.096) 10.912 5.045 ( 0.000 -11.352 7.752) 13.746 5.092 ( 0.000 -12.476 -4.590) 13.294 5.107 ( 0.000 -13.359 3.902) 13.917 5.109 ( 0.000 -1.761 7.189) 7.402 5.219 ( 0.000 8.531 7.463) 11.335 5.269 ( 0.000 -7.920 -5.122) 9.432 5.401 ( 0.000 1.465 2.831) 3.188 5.435 ( 0.000 3.161 -6.119) 6.887 5.469 ( 0.000 1.268 -1.884) 2.271 5.639 ( 0.000 1.081 2.145) 2.402 5.661 ( 0.000 -2.192 11.563) 11.769 5.848 ( 0.000 -1.964 -5.844) 6.166 5.861 ( 0.000 -3.169 -4.244) 5.297 5.925 ( 0.000 2.799 1.764) 3.309 6.018 ( 0.000 -2.099 -1.960) 2.872 6.104 ( 0.000 1.692 1.427) 2.214 6.111 ( 0.000 6.045 -2.074) 6.391 6.216 ( 0.000 7.672 -7.351) 10.626 6.285 ( 0.000 5.458 -0.110) 5.459 6.332 ( 0.000 2.689 -12.932) 13.209 6.343 ( 0.000 8.332 -3.421) 9.007 6.615 ( 0.000 8.550 6.325) 10.635 6.687 ( 0.000 12.461 -1.609) 12.565 6.774 ( 0.000 -11.886 9.621) 15.292 6.949 ( 0.000 6.748 2.051) 7.052 6.973 ( 0.000 -19.524 -6.374) 20.538 7.015 ( 0.000 15.410 1.859) 15.521 7.072 ( 0.000 3.052 -2.887) 4.202 7.090 ( 0.000 -11.964 4.759) 12.876 7.119 ( 0.000 15.602 -5.449) 16.526 7.183 ( 0.000 -21.134 -2.770) 21.314 7.362 ( 0.000 1.466 11.587) 11.679 7.496 ( 0.000 3.050 0.344) 3.070 7.628 ( 0.000 -3.971 4.801) 6.230 7.766 ( 0.000 -2.745 2.276) 3.566 7.788 ( 0.000 -11.480 -2.046) 11.661 7.836 ( 0.000 -8.765 3.097) 9.296 7.836 ( 0.000 -7.533 -0.252) 7.537 7.939 ( 0.000 0.716 -5.477) 5.524 7.940 ( 0.000 -6.065 -0.720) 6.108 7.983 ( 0.000 -5.520 -1.430) 5.702 8.012 ( 0.000 -0.890 -2.489) 2.644 8.082 ( 0.000 -6.147 -8.686) 10.641 8.341 ( 0.000 0.929 8.041) 8.095 8.345 ( 0.000 -4.143 7.426) 8.503 8.430 ( 0.000 0.636 2.558) 2.636 8.449 ( 0.000 -5.719 0.659) 5.757 8.495 ( 0.000 1.203 -2.687) 2.944 8.520 ( 0.000 2.646 -4.463) 5.189 8.608 ( 0.000 6.390 3.507) 7.289 8.665 ( 0.000 -3.418 4.230) 5.438 8.699 ( 0.000 3.580 -2.859) 4.581 8.801 ( 0.000 -3.208 -5.991) 6.796 8.890 ( 0.000 -4.228 1.714) 4.562 8.953 ( 0.000 -3.551 -2.066) 4.108 8.955 ( 0.000 -1.970 -3.672) 4.167 8.965 ( 0.000 -4.954 -2.799) 5.689 9.190 ( 0.000 4.107 4.675) 6.223 9.191 ( 0.000 -4.119 2.711) 4.931 9.254 ( 0.000 -0.287 -2.238) 2.256 9.291 ( 0.000 7.810 -3.746) 8.662 9.586 ( 0.000 -6.472 9.953) 11.872 9.698 ( 0.000 3.958 5.463) 6.746 9.699 ( 0.000 -6.689 2.869) 7.278 9.780 ( 0.000 -0.246 0.342) 0.422 9.805 ( 0.000 4.505 0.383) 4.522 9.872 ( 0.000 4.406 -2.148) 4.902 9.938 ( 0.000 -23.075 17.219) 28.791 10.005 ( 0.000 6.444 3.705) 7.433 10.066 ( 0.000 1.129 0.280) 1.163 10.135 ( 0.000 -15.844 4.205) 16.393 10.381 ( 0.000 8.175 -3.757) 8.997 10.462 ( 0.000 -8.127 -0.715) 8.159 10.469 ( 0.000 9.059 -10.059) 13.537 10.620 ( 0.000 -18.117 -7.103) 19.459 10.866 ( 0.000 -3.238 5.134) 6.070 10.868 ( 0.000 -4.330 1.360) 4.538 10.882 ( 0.000 -0.588 -0.189) 0.617 10.967 ( 0.000 -5.090 -3.507) 6.181 11.001 ( 0.000 -2.665 5.131) 5.781 11.043 ( 0.000 0.272 3.038) 3.050 11.090 ( 0.000 -8.219 -0.485) 8.233 11.107 ( 0.000 -5.478 -2.622) 6.074 11.201 ( 0.000 -4.495 2.475) 5.131 11.249 ( 0.000 -4.178 -1.313) 4.379 11.260 ( 0.000 -3.096 1.010) 3.257 11.291 ( 0.000 -0.026 -1.280) 1.280 11.369 ( 0.000 1.560 1.548) 2.198 11.439 ( 0.000 1.172 -3.877) 4.050 11.487 ( 0.000 -2.184 6.478) 6.836 11.633 ( 0.000 -1.208 -5.659) 5.786 11.902 ( 0.000 3.728 1.383) 3.976 11.923 ( 0.000 7.382 -0.783) 7.423 12.053 ( 0.000 10.988 3.780) 11.620 12.162 ( 0.000 7.275 -5.077) 8.871 12.593 ( 0.000 19.555 0.653) 19.565 12.633 ( 0.000 10.924 -2.977) 11.322 13.033 ( 0.000 -1.022 1.755) 2.031 13.052 ( 0.000 -2.837 0.429) 2.869 13.096 ( 0.000 4.774 1.247) 4.934 13.124 ( 0.000 6.085 -1.021) 6.170 13.408 ( 0.000 -3.754 10.170) 10.840 13.588 ( 0.000 6.223 2.254) 6.618 13.612 ( 0.000 8.152 -7.141) 10.838 13.641 ( 0.000 6.215 -2.052) 6.545 14.059 ( 0.000 0.665 9.345) 9.369 14.278 ( 0.000 -11.295 5.735) 12.667 14.332 ( 0.000 11.082 -13.862) 17.747 14.413 ( 0.000 -12.130 -5.061) 13.143 15.424 ( 0.000 4.607 2.244) 5.125 15.525 ( 0.000 5.467 -7.577) 9.343 15.933 ( 0.000 -12.555 2.085) 12.727 15.942 ( 0.000 -10.161 0.458) 10.171 16.018 ( 0.000 -1.701 0.039) 1.701 16.021 ( 0.000 -1.410 -0.226) 1.428 16.194 ( 0.000 3.878 0.905) 3.982 16.214 ( 0.000 5.152 -0.730) 5.203 16.546 ( 0.000 -3.510 3.439) 4.914 16.667 ( 0.000 -8.664 -5.203) 10.107 16.807 ( 0.000 2.849 0.583) 2.908 16.830 ( 0.000 3.001 -1.402) 3.312 16.950 ( 0.000 -4.136 3.596) 5.481 17.100 ( 0.000 6.949 -11.412) 13.361 17.111 ( 0.000 5.484 8.009) 9.707 17.346 ( 0.000 2.709 -12.251) 12.547 17.970 ( 0.000 0.283 13.603) 13.606 18.179 ( 0.000 -7.289 7.402) 10.388 18.252 ( 0.000 -0.080 -10.717) 10.718 18.349 ( 0.000 -4.294 -6.748) 7.998 18.900 ( 0.000 4.151 7.465) 8.542 19.033 ( 0.000 -4.851 18.442) 19.069 19.068 ( 0.000 3.203 -6.526) 7.269 19.444 ( 0.000 -6.211 -16.031) 17.193 19.599 ( 0.000 16.215 4.166) 16.742 19.687 ( 0.000 17.014 -2.994) 17.276 19.899 ( 0.000 4.363 3.987) 5.910 20.008 ( 0.000 5.647 -6.156) 8.353 20.747 ( 0.000 14.997 14.460) 20.833 21.216 ( 0.000 27.131 -30.951) 41.159 22.448 ( 0.000 0.481 1.493) 1.568 22.485 ( 0.000 0.907 -1.478) 1.734 23.365 ( 0.000 -7.622 3.143) 8.245 23.429 ( 0.000 -10.663 -0.954) 10.705 23.429 ( 0.000 -0.283 1.381) 1.410 23.465 ( 0.000 1.027 -1.478) 1.800 23.797 ( 0.000 -9.765 12.396) 15.781 23.999 ( 0.000 -6.683 -6.662) 9.437 ======================= Grid point 51 (20/30) ======================= q-point: ( 0.20 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 14.252 13.417 21.107) 28.786 1.200 ( 17.327 23.352 11.464) 31.257 1.564 ( 14.318 13.539 -14.181) 24.278 1.667 ( 10.829 15.577 -18.073) 26.202 1.916 ( -4.999 8.720 19.784) 22.191 1.961 ( 28.439 27.987 19.641) 44.473 2.315 ( -4.436 3.574 -6.925) 8.968 2.461 ( 3.694 8.206 13.538) 16.256 2.521 ( -0.559 5.488 -13.193) 14.300 2.581 ( -1.805 6.190 -7.459) 9.860 2.625 ( -5.441 1.439 -3.814) 6.799 2.682 ( -7.238 2.643 -2.390) 8.068 2.784 ( -4.751 1.701 1.902) 5.393 2.897 ( -8.793 1.766 -1.650) 9.119 2.987 ( -7.059 -3.129 4.638) 9.008 3.005 ( -9.521 0.541 7.624) 12.209 3.091 ( -6.367 -5.505 -3.248) 9.022 3.142 ( -5.434 0.396 3.875) 6.686 3.167 ( -5.601 -1.080 -0.731) 5.751 3.268 ( -3.128 -1.920 -4.169) 5.555 3.338 ( -3.980 1.101 4.760) 6.302 3.472 ( 2.208 1.345 -8.473) 8.859 3.548 ( 3.894 -6.737 2.306) 8.116 3.638 ( 6.031 -4.875 -1.861) 7.975 3.777 ( 7.926 -7.205 -3.106) 11.153 3.790 ( 4.728 -8.499 -1.645) 9.864 3.944 ( 10.543 -3.692 -6.266) 12.808 4.022 ( 10.428 -1.693 -7.413) 12.906 4.251 ( 2.336 -3.663 8.646) 9.676 4.474 ( -1.593 -2.542 -8.594) 9.102 4.559 ( 0.769 -11.055 2.982) 11.476 4.633 ( -0.732 -10.970 -3.860) 11.653 4.836 ( -6.657 -6.503 3.834) 10.065 4.926 ( -6.563 -6.125 -1.224) 9.060 4.947 ( -6.036 1.436 5.794) 8.489 5.043 ( -4.418 -5.747 3.092) 7.881 5.102 ( -6.199 3.609 3.745) 8.092 5.190 ( -0.746 -7.468 1.186) 7.598 5.283 ( -0.240 -2.997 4.443) 5.365 5.402 ( 7.897 -9.715 -2.356) 12.739 5.487 ( 3.800 0.174 1.551) 4.108 5.557 ( 0.866 2.810 6.840) 7.445 5.637 ( 0.813 -4.074 -5.656) 7.017 5.706 ( 1.403 -1.342 7.140) 7.399 5.784 ( -5.605 -1.097 1.402) 5.881 5.830 ( -1.898 -3.218 4.308) 5.702 5.914 ( 1.847 -1.001 -8.821) 9.068 6.050 ( -8.205 1.624 -5.425) 9.969 6.066 ( 5.289 -1.218 -1.697) 5.687 6.079 ( 0.959 -2.699 -2.305) 3.676 6.219 ( 3.489 4.239 -1.768) 5.768 6.301 ( 2.212 6.095 -5.854) 8.736 6.391 ( -0.285 6.076 -2.477) 6.568 6.491 ( 5.991 5.264 -9.127) 12.120 6.582 ( -5.551 4.568 5.642) 9.139 6.649 ( -2.656 2.077 1.337) 3.627 6.749 ( -2.111 1.785 3.752) 4.660 6.830 ( -2.241 9.235 -2.119) 9.736 6.894 ( -7.171 4.218 1.272) 8.416 6.947 ( -5.600 9.052 0.043) 10.644 7.068 ( -1.117 -8.144 -1.803) 8.416 7.099 ( -2.873 -13.869 -0.894) 14.191 7.168 ( 4.352 -9.230 2.133) 10.426 7.242 ( 3.651 -4.410 -0.839) 5.786 7.386 ( 3.013 -2.907 4.555) 6.187 7.484 ( -0.878 0.291 -2.054) 2.253 7.642 ( -2.899 -4.742 6.549) 8.590 7.685 ( -1.971 -9.293 5.190) 10.825 7.747 ( -3.099 -4.171 0.542) 5.225 7.790 ( -1.166 -7.917 -1.943) 8.235 7.860 ( -0.868 -4.369 -4.967) 6.672 7.871 ( -3.313 2.462 -4.089) 5.810 7.997 ( 0.144 -2.306 2.215) 3.201 8.012 ( 1.986 0.283 -0.061) 2.007 8.038 ( 3.751 -4.817 -1.147) 6.212 8.081 ( 2.988 -1.870 -4.243) 5.516 8.207 ( -2.992 -3.580 6.564) 8.053 8.299 ( -5.968 -2.192 0.525) 6.379 8.373 ( -5.033 3.998 4.080) 7.613 8.427 ( -5.772 7.574 -0.086) 9.523 8.492 ( -2.786 3.996 -0.258) 4.878 8.508 ( -2.840 0.387 0.317) 2.884 8.591 ( -1.874 -0.015 5.079) 5.414 8.643 ( 4.237 3.014 0.256) 5.206 8.728 ( 2.226 -6.276 2.299) 7.045 8.841 ( 4.055 -8.515 -5.058) 10.702 8.902 ( 2.206 -0.882 -0.951) 2.559 8.964 ( -0.481 2.098 -4.701) 5.170 9.041 ( 6.379 -2.959 -1.246) 7.141 9.067 ( 3.861 -3.298 -2.192) 5.531 9.175 ( 0.022 1.683 2.876) 3.333 9.215 ( 0.911 0.822 -0.851) 1.494 9.298 ( 3.248 -3.246 1.080) 4.717 9.326 ( 2.893 3.082 -2.254) 4.791 9.552 ( -3.011 -3.426 8.027) 9.232 9.631 ( -3.851 -4.821 0.249) 6.175 9.691 ( -2.215 -2.470 7.006) 7.752 9.747 ( -2.849 -0.919 7.699) 8.260 9.815 ( 0.033 3.114 -1.574) 3.489 9.855 ( 0.298 -6.320 2.994) 6.999 9.876 ( -0.652 1.795 1.605) 2.495 10.022 ( -0.973 0.826 0.758) 1.484 10.075 ( -0.669 -1.738 1.404) 2.332 10.086 ( -3.855 -11.329 -2.668) 12.261 10.364 ( -4.049 1.388 -1.325) 4.481 10.422 ( 0.267 5.963 -2.626) 6.521 10.462 ( 0.595 4.721 -4.684) 6.677 10.542 ( -1.698 -3.844 -5.739) 7.113 10.741 ( -4.491 1.212 3.835) 6.029 10.806 ( -4.627 -0.865 -2.105) 5.156 10.875 ( -4.217 -1.279 3.383) 5.555 10.886 ( -2.189 0.027 1.078) 2.440 10.943 ( 0.408 1.310 1.056) 1.732 11.025 ( 2.304 -2.592 -3.366) 4.833 11.084 ( -1.263 -0.536 4.533) 4.736 11.119 ( -0.381 -0.909 5.323) 5.414 11.187 ( -2.435 0.980 -2.008) 3.305 11.210 ( -3.323 0.790 -0.500) 3.452 11.272 ( -3.474 -0.467 0.167) 3.510 11.357 ( -0.591 -0.674 -4.437) 4.527 11.448 ( 6.049 -4.146 3.007) 7.925 11.520 ( 8.928 -7.197 -2.058) 11.651 11.635 ( 1.932 -4.738 -0.231) 5.122 11.673 ( 6.651 -8.517 -2.682) 11.134 11.891 ( -0.547 2.846 1.618) 3.319 11.922 ( 0.216 5.737 -1.230) 5.872 12.025 ( -2.247 8.948 3.139) 9.745 12.103 ( -5.017 4.734 -3.023) 7.531 12.588 ( 2.552 15.267 1.253) 15.529 12.646 ( 2.979 13.226 -3.653) 14.041 12.947 ( -3.381 -2.828 6.112) 7.536 13.028 ( -0.636 -2.860 -1.473) 3.279 13.260 ( 7.524 -2.595 1.409) 8.082 13.288 ( 7.945 -1.033 -0.810) 8.052 13.405 ( -0.120 -2.380 8.169) 8.510 13.593 ( -2.091 3.415 -2.903) 4.946 13.595 ( 0.041 4.905 0.071) 4.906 13.685 ( 3.432 6.105 -6.480) 9.541 13.916 ( -11.837 10.282 4.556) 16.328 13.970 ( -6.015 7.268 1.295) 9.523 14.670 ( 23.955 -9.683 6.549) 26.655 14.911 ( 26.543 -16.667 -12.124) 33.605 15.503 ( 7.468 3.311 2.170) 8.453 15.598 ( 6.732 1.474 -6.718) 9.624 15.795 ( -8.381 -12.696 0.216) 15.214 15.800 ( -8.444 -11.791 -0.130) 14.503 16.056 ( -0.564 -2.826 2.297) 3.685 16.090 ( 1.136 -1.826 -0.771) 2.284 16.243 ( 2.804 6.514 0.943) 7.154 16.283 ( 6.542 3.625 -2.328) 7.833 16.571 ( 2.299 -3.192 2.096) 4.457 16.640 ( -1.666 -5.848 -2.299) 6.501 16.784 ( -3.830 -0.035 0.109) 3.832 16.814 ( -2.471 4.104 -2.031) 5.203 16.910 ( -4.497 -2.343 1.998) 5.450 17.025 ( -7.397 8.119 -7.602) 13.358 17.175 ( 6.966 0.539 8.231) 10.796 17.432 ( 8.953 3.302 -13.413) 16.461 17.968 ( -3.085 -1.930 13.887) 14.356 18.148 ( -3.875 -5.672 8.290) 10.767 18.241 ( -4.989 -3.476 -6.900) 9.196 18.275 ( -1.350 4.873 -3.504) 6.152 18.634 ( -12.071 15.449 1.240) 19.644 18.726 ( -17.424 15.201 -3.601) 23.401 19.140 ( 0.785 -1.586 10.445) 10.593 19.330 ( -9.133 1.967 2.355) 9.635 19.437 ( -4.765 3.360 -6.985) 9.099 19.516 ( -6.760 4.893 -8.053) 11.597 20.294 ( 20.046 0.909 3.767) 20.417 20.369 ( 18.813 1.340 -2.762) 19.062 20.781 ( 2.569 13.766 11.443) 18.085 21.064 ( -10.099 18.212 -12.293) 24.182 22.525 ( 6.600 0.293 3.927) 7.685 22.721 ( 16.005 -2.766 -15.496) 22.449 23.156 ( -11.884 -3.765 5.008) 13.435 23.300 ( -6.206 -5.406 -6.685) 10.604 23.580 ( 5.534 -3.620 2.270) 6.991 23.602 ( 7.701 -3.294 -0.141) 8.377 23.787 ( -1.133 -8.462 10.330) 13.401 23.947 ( -4.404 -5.402 -4.612) 8.357 ======================= Grid point 52 (21/30) ======================= q-point: ( 0.40 0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( 15.279 8.062 21.261) 27.394 1.622 ( 17.134 14.078 8.829) 23.868 1.745 ( -5.663 9.251 17.249) 20.376 1.888 ( 14.844 8.490 -12.154) 20.980 1.908 ( 12.227 8.467 -14.001) 20.426 2.137 ( -17.244 6.393 -2.027) 18.502 2.181 ( -13.266 3.674 -9.078) 16.490 2.289 ( -17.048 5.523 -7.357) 19.372 2.530 ( 9.751 3.267 11.520) 15.443 2.672 ( -3.252 3.269 5.586) 7.243 2.709 ( 3.955 2.676 5.749) 7.474 2.726 ( 24.040 7.657 3.421) 25.461 2.746 ( -4.863 2.258 5.172) 7.450 2.833 ( 3.396 2.931 1.542) 4.743 2.884 ( -1.213 2.018 1.285) 2.682 2.942 ( -7.061 -0.463 -3.481) 7.886 2.977 ( 17.188 8.527 -3.014) 19.422 3.007 ( -7.490 1.009 -2.188) 7.868 3.132 ( 4.534 2.672 5.078) 7.313 3.202 ( -8.707 5.776 2.320) 10.703 3.269 ( 0.477 1.507 1.193) 1.981 3.411 ( -7.078 5.102 -7.054) 11.221 3.464 ( -10.954 3.202 -7.192) 13.490 3.512 ( -13.175 3.667 -8.311) 16.003 3.966 ( 11.331 -9.384 2.085) 14.859 4.059 ( 12.313 -13.099 -2.952) 18.219 4.160 ( 3.743 -4.951 -2.157) 6.571 4.177 ( -2.554 -9.208 -2.841) 9.969 4.240 ( 7.382 -9.020 1.100) 11.708 4.383 ( -4.527 -6.671 -4.039) 9.017 4.454 ( -10.116 -7.933 -1.931) 13.000 4.498 ( -8.732 -8.225 -2.592) 12.272 4.838 ( 0.166 1.347 4.689) 4.882 4.847 ( 1.264 -5.166 6.370) 8.298 4.906 ( 0.607 1.305 0.114) 1.443 4.956 ( -2.996 -0.487 -2.395) 3.866 5.155 ( 8.693 -6.858 6.246) 12.713 5.174 ( 3.154 -1.951 4.058) 5.498 5.328 ( 2.356 -4.791 3.577) 6.426 5.457 ( -6.224 -8.790 -2.692) 11.102 5.527 ( 1.554 -0.859 1.123) 2.101 5.560 ( -1.058 1.212 3.646) 3.985 5.666 ( 4.895 -7.808 -4.709) 10.349 5.694 ( -0.311 0.401 -0.443) 0.674 5.734 ( -0.065 -6.538 5.532) 8.565 5.825 ( -3.974 -3.729 -0.346) 5.461 5.915 ( -0.884 -6.956 -4.869) 8.537 5.955 ( -0.727 -7.066 -10.024) 12.286 6.126 ( 3.656 -2.333 1.597) 4.622 6.162 ( 3.399 -2.094 -0.150) 3.995 6.242 ( -3.457 3.888 3.150) 6.082 6.284 ( -5.447 -2.701 -1.433) 6.247 6.330 ( 0.974 3.382 4.911) 6.042 6.413 ( -5.979 4.119 6.249) 9.579 6.544 ( 0.599 5.311 -10.392) 11.685 6.578 ( -3.183 0.706 -6.963) 7.688 6.749 ( -1.047 13.539 1.719) 13.688 6.765 ( -3.617 10.101 3.432) 11.265 6.818 ( 0.990 5.322 -3.925) 6.687 6.867 ( -3.001 10.385 -4.172) 11.587 7.064 ( 0.964 -12.356 3.412) 12.855 7.087 ( 0.198 -10.520 4.504) 11.445 7.177 ( 2.035 -9.899 -2.365) 10.379 7.271 ( -3.057 -11.292 -6.975) 13.620 7.455 ( 4.130 -4.168 4.654) 7.489 7.512 ( 0.593 -6.848 3.432) 7.683 7.573 ( 1.171 -1.300 -0.103) 1.753 7.653 ( -4.401 -7.142 -3.098) 8.943 7.703 ( 0.388 -4.026 4.911) 6.362 7.738 ( -3.262 0.384 3.907) 5.104 7.825 ( 0.101 -3.971 -4.525) 6.021 7.859 ( -3.124 -0.091 -4.786) 5.716 7.999 ( 3.190 4.807 7.236) 9.255 8.037 ( 2.395 4.394 4.040) 6.431 8.143 ( 1.021 1.938 1.179) 2.488 8.170 ( 2.575 -5.121 0.257) 5.737 8.207 ( 0.779 -3.009 0.325) 3.125 8.235 ( -2.733 6.203 1.059) 6.861 8.279 ( 2.166 0.395 -2.249) 3.147 8.320 ( -2.631 4.940 -1.270) 5.740 8.412 ( -1.896 1.112 0.944) 2.392 8.469 ( -3.082 3.059 1.561) 4.615 8.492 ( -1.556 -1.115 0.599) 2.006 8.649 ( -8.517 -1.143 -7.833) 11.627 8.825 ( 6.971 0.115 6.024) 9.214 8.897 ( 2.044 -0.870 3.765) 4.371 8.965 ( 1.422 -2.202 -2.675) 3.745 8.996 ( 2.882 0.350 -4.458) 5.320 9.043 ( -1.310 0.509 4.685) 4.891 9.113 ( -1.361 -5.078 -0.827) 5.322 9.198 ( 0.959 -3.874 -5.619) 6.892 9.215 ( -0.446 -2.078 -4.867) 5.311 9.388 ( 4.773 -4.522 1.603) 6.768 9.396 ( 3.665 -2.770 1.848) 4.952 9.484 ( -2.656 -2.638 1.978) 4.234 9.534 ( -5.783 -6.896 -1.904) 9.199 9.705 ( 1.665 1.731 4.944) 5.497 9.709 ( 0.602 7.223 4.087) 8.321 9.785 ( -0.868 8.053 0.163) 8.101 9.829 ( -3.630 2.247 -1.705) 4.597 9.931 ( 4.370 -6.477 1.736) 8.004 9.989 ( 2.405 -4.879 -2.932) 6.180 10.025 ( -3.705 -6.273 2.020) 7.560 10.056 ( -2.322 -4.592 -0.930) 5.229 10.359 ( 2.153 4.855 5.797) 7.862 10.410 ( -2.179 5.791 2.130) 6.544 10.502 ( 1.993 4.279 -4.747) 6.695 10.529 ( -0.670 1.619 -5.422) 5.698 10.729 ( 1.895 -0.418 1.323) 2.349 10.756 ( 1.386 1.571 -1.286) 2.458 10.791 ( -3.909 -0.332 2.149) 4.473 10.827 ( -3.602 0.605 -0.401) 3.674 10.992 ( 3.504 1.529 3.714) 5.329 11.043 ( -1.024 1.717 4.432) 4.862 11.080 ( 0.478 0.846 2.502) 2.684 11.113 ( 0.538 1.131 -2.016) 2.374 11.126 ( -3.570 -0.168 4.058) 5.408 11.182 ( -1.875 0.126 -1.431) 2.362 11.191 ( 0.766 4.366 -4.352) 6.212 11.288 ( -5.017 2.652 -6.590) 8.696 11.563 ( 4.659 -5.964 3.896) 8.513 11.629 ( -1.767 -6.386 3.692) 7.585 11.672 ( 5.458 -6.147 -5.085) 9.666 11.734 ( -0.500 -5.526 -4.964) 7.445 11.901 ( 1.911 2.073 2.389) 3.695 11.937 ( 1.386 5.608 -0.759) 5.827 11.972 ( -3.357 5.145 1.548) 6.335 11.991 ( -4.678 2.766 0.233) 5.439 12.713 ( 7.841 5.933 1.407) 9.933 12.778 ( 9.250 8.855 -3.195) 13.198 12.859 ( -5.773 0.559 4.455) 7.314 12.962 ( -6.707 0.980 -3.498) 7.628 13.354 ( 2.504 -3.762 3.320) 5.607 13.380 ( 0.330 -2.789 4.900) 5.648 13.427 ( 3.293 -3.632 -1.459) 5.115 13.507 ( -4.452 -3.268 -3.833) 6.723 13.637 ( 3.465 9.277 3.898) 10.643 13.735 ( -4.481 10.096 3.450) 11.572 13.760 ( 2.128 6.910 -4.108) 8.316 13.856 ( -5.330 8.887 -3.966) 11.096 15.220 ( 24.433 -15.250 5.047) 29.240 15.341 ( 15.840 -18.518 -4.480) 24.777 15.583 ( -12.130 -17.367 0.465) 21.189 15.594 ( -9.379 -16.808 -0.420) 19.252 15.732 ( 13.823 2.147 2.660) 14.239 15.818 ( 10.528 -1.728 -4.445) 11.558 15.983 ( -7.155 -2.763 1.981) 7.921 16.026 ( -7.713 -2.301 -1.691) 8.225 16.327 ( 6.216 9.693 2.914) 11.878 16.418 ( 7.114 3.845 -4.191) 9.109 16.530 ( -10.693 4.003 2.054) 11.601 16.585 ( -8.071 -0.155 -2.157) 8.356 16.681 ( 1.731 2.608 3.267) 4.525 16.742 ( -1.631 -3.862 0.749) 4.259 16.832 ( -2.678 1.036 -5.254) 5.988 16.853 ( -6.255 7.136 -7.122) 11.864 17.400 ( 13.919 -0.253 11.961) 18.354 17.685 ( 14.181 3.298 -12.207) 19.000 17.716 ( -16.090 1.462 13.698) 21.182 17.987 ( -14.067 0.045 -8.464) 16.417 18.235 ( 6.809 6.558 7.816) 12.267 18.318 ( 1.688 4.711 3.643) 6.190 18.487 ( -3.810 8.187 -5.575) 10.612 18.514 ( -5.181 9.838 -5.274) 12.306 19.138 ( 0.362 2.046 9.371) 9.598 19.187 ( -4.640 1.708 6.670) 8.303 19.369 ( -1.235 2.384 -9.090) 9.478 19.403 ( -4.178 1.872 -10.924) 11.845 20.582 ( 9.296 3.205 7.519) 12.378 20.649 ( 6.524 3.286 4.661) 8.665 20.807 ( 0.547 8.068 -0.229) 8.090 20.893 ( -6.273 6.291 -4.779) 10.088 22.701 ( 9.941 -1.304 8.169) 12.933 22.916 ( -10.515 -2.908 7.782) 13.401 22.999 ( 10.036 -4.171 -16.928) 20.117 23.172 ( -6.870 -4.772 -13.055) 15.505 23.673 ( 3.906 -3.583 4.854) 7.187 23.731 ( 3.285 -4.612 1.725) 5.919 23.750 ( -0.620 -4.748 4.299) 6.435 23.844 ( -5.181 -4.105 -2.190) 6.964 ======================= Grid point 55 (22/30) ======================= q-point: ( 0.00 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( 0.000 16.639 24.482) 29.601 1.430 ( 0.000 27.445 9.688) 29.105 1.735 ( 0.000 20.019 -16.463) 25.919 1.878 ( 0.000 11.539 -18.068) 21.438 2.187 ( 0.000 12.712 13.712) 18.698 2.456 ( 0.000 5.642 -3.326) 6.549 2.462 ( 0.000 29.543 8.341) 30.698 2.609 ( 0.000 -9.176 3.986) 10.005 2.640 ( 0.000 11.144 5.263) 12.324 2.755 ( 0.000 4.207 9.161) 10.081 2.827 ( 0.000 17.095 -11.280) 20.481 2.861 ( 0.000 1.429 2.537) 2.911 2.891 ( 0.000 0.738 -4.881) 4.936 2.902 ( 0.000 -5.585 0.865) 5.652 2.938 ( 0.000 1.081 -4.499) 4.627 3.010 ( 0.000 -2.672 4.583) 5.305 3.108 ( 0.000 -0.551 -6.665) 6.687 3.162 ( 0.000 0.957 -8.908) 8.959 3.253 ( 0.000 3.310 1.058) 3.475 3.256 ( 0.000 1.433 4.949) 5.153 3.284 ( 0.000 7.050 -0.766) 7.092 3.383 ( 0.000 -1.253 1.534) 1.981 3.475 ( 0.000 -2.726 5.480) 6.120 3.565 ( 0.000 -3.946 -1.483) 4.216 3.580 ( 0.000 7.694 5.049) 9.203 3.647 ( 0.000 -4.411 6.992) 8.267 3.879 ( 0.000 -1.195 -8.303) 8.388 3.959 ( 0.000 3.969 -16.269) 16.746 3.989 ( 0.000 -11.344 6.427) 13.038 4.185 ( 0.000 -13.841 -8.182) 16.078 4.419 ( 0.000 -8.594 2.102) 8.847 4.514 ( 0.000 -10.215 -3.853) 10.918 4.676 ( 0.000 -16.741 2.487) 16.925 4.686 ( 0.000 -14.440 5.896) 15.598 4.742 ( 0.000 -21.605 -2.270) 21.724 4.751 ( 0.000 -16.048 1.787) 16.147 5.069 ( 0.000 -2.050 0.976) 2.271 5.139 ( 0.000 -4.326 -5.685) 7.144 5.370 ( 0.000 3.206 8.776) 9.344 5.415 ( 0.000 -2.279 4.638) 5.168 5.499 ( 0.000 0.785 -2.371) 2.498 5.605 ( 0.000 0.475 -12.670) 12.679 5.630 ( 0.000 -0.013 8.565) 8.565 5.704 ( 0.000 4.726 1.770) 5.047 5.771 ( 0.000 -5.614 -2.930) 6.333 5.830 ( 0.000 -2.456 -3.907) 4.614 6.001 ( 0.000 9.655 2.379) 9.944 6.092 ( 0.000 7.985 -3.407) 8.681 6.131 ( 0.000 3.058 5.427) 6.229 6.198 ( 0.000 -2.642 1.535) 3.056 6.256 ( 0.000 -8.974 -1.081) 9.039 6.364 ( 0.000 -0.393 -11.490) 11.497 6.389 ( 0.000 -7.921 1.277) 8.023 6.432 ( 0.000 -9.912 -2.453) 10.211 6.475 ( 0.000 -8.303 2.597) 8.700 6.589 ( 0.000 -6.031 -6.021) 8.522 6.775 ( 0.000 5.934 12.920) 14.217 6.806 ( 0.000 -10.823 2.523) 11.113 6.828 ( 0.000 -6.122 0.756) 6.168 6.918 ( 0.000 -1.962 1.983) 2.789 6.933 ( 0.000 8.365 -0.439) 8.377 7.046 ( 0.000 0.756 -8.562) 8.595 7.287 ( 0.000 6.910 5.878) 9.072 7.382 ( 0.000 0.626 1.893) 1.994 7.451 ( 0.000 11.388 2.359) 11.630 7.484 ( 0.000 -12.165 4.406) 12.939 7.518 ( 0.000 -1.541 -1.963) 2.495 7.551 ( 0.000 -10.161 0.922) 10.203 7.643 ( 0.000 -9.527 -0.607) 9.546 7.765 ( 0.000 -10.594 -6.399) 12.377 7.802 ( 0.000 8.166 1.381) 8.282 7.833 ( 0.000 7.708 -2.230) 8.024 7.885 ( 0.000 -3.638 5.790) 6.838 7.961 ( 0.000 2.165 -1.164) 2.458 8.027 ( 0.000 0.722 -4.720) 4.775 8.040 ( 0.000 0.923 -5.533) 5.609 8.273 ( 0.000 -1.419 6.800) 6.946 8.307 ( 0.000 -2.730 8.346) 8.781 8.355 ( 0.000 -0.887 0.520) 1.028 8.400 ( 0.000 -1.597 4.460) 4.738 8.475 ( 0.000 -7.604 -4.299) 8.735 8.573 ( 0.000 1.025 -0.123) 1.032 8.604 ( 0.000 1.663 -2.184) 2.745 8.655 ( 0.000 -2.422 4.243) 4.885 8.730 ( 0.000 -2.839 -5.032) 5.778 8.733 ( 0.000 -4.071 -2.497) 4.776 8.830 ( 0.000 2.081 1.854) 2.787 8.881 ( 0.000 -6.218 -1.492) 6.395 8.901 ( 0.000 -2.762 -3.347) 4.340 8.937 ( 0.000 0.073 -7.042) 7.043 9.083 ( 0.000 -5.508 3.385) 6.465 9.167 ( 0.000 -7.074 -4.070) 8.161 9.286 ( 0.000 3.934 6.380) 7.495 9.389 ( 0.000 -12.198 6.167) 13.668 9.418 ( 0.000 2.541 -4.877) 5.500 9.495 ( 0.000 -12.925 -1.366) 12.997 9.601 ( 0.000 -4.853 9.559) 10.720 9.773 ( 0.000 -6.623 1.158) 6.723 9.820 ( 0.000 7.691 5.036) 9.193 9.930 ( 0.000 6.674 2.863) 7.262 9.978 ( 0.000 3.428 -6.202) 7.086 10.005 ( 0.000 6.825 -1.389) 6.964 10.105 ( 0.000 4.101 1.559) 4.388 10.152 ( 0.000 5.074 -1.889) 5.414 10.341 ( 0.000 -2.903 -1.570) 3.300 10.430 ( 0.000 -2.674 -5.792) 6.379 10.523 ( 0.000 4.979 1.376) 5.166 10.561 ( 0.000 -1.226 -0.406) 1.292 10.805 ( 0.000 -2.241 4.170) 4.733 10.814 ( 0.000 -3.133 2.397) 3.944 10.873 ( 0.000 -0.645 -2.443) 2.527 10.875 ( 0.000 -0.368 -3.737) 3.755 10.973 ( 0.000 0.114 0.346) 0.364 11.006 ( 0.000 -3.973 -0.304) 3.985 11.046 ( 0.000 -0.965 3.549) 3.678 11.076 ( 0.000 0.898 3.100) 3.228 11.132 ( 0.000 -2.451 -0.330) 2.473 11.199 ( 0.000 -1.042 -3.307) 3.467 11.259 ( 0.000 2.732 3.737) 4.630 11.334 ( 0.000 2.883 -1.765) 3.380 11.381 ( 0.000 -0.458 2.133) 2.182 11.429 ( 0.000 -2.409 3.859) 4.550 11.460 ( 0.000 0.623 -4.306) 4.351 11.580 ( 0.000 -4.505 -8.614) 9.720 11.942 ( 0.000 1.059 4.752) 4.869 12.012 ( 0.000 1.393 -1.688) 2.189 12.341 ( 0.000 16.271 0.615) 16.283 12.361 ( 0.000 12.033 -1.095) 12.082 12.531 ( 0.000 -13.203 9.118) 16.045 12.713 ( 0.000 -5.225 -5.945) 7.915 12.969 ( 0.000 -4.509 3.698) 5.832 13.039 ( 0.000 1.365 -1.874) 2.319 13.228 ( 0.000 7.655 2.069) 7.929 13.284 ( 0.000 9.201 -2.499) 9.534 13.365 ( 0.000 -1.140 3.361) 3.549 13.477 ( 0.000 -9.587 -5.535) 11.070 13.760 ( 0.000 10.733 2.348) 10.987 13.809 ( 0.000 10.224 -1.647) 10.356 14.033 ( 0.000 -11.154 3.869) 11.806 14.128 ( 0.000 -14.417 -3.684) 14.880 14.401 ( 0.000 18.205 5.247) 18.946 14.528 ( 0.000 6.985 -4.946) 8.559 15.360 ( 0.000 -23.737 3.192) 23.951 15.449 ( 0.000 -17.746 -4.421) 18.289 15.682 ( 0.000 3.116 5.349) 6.190 15.781 ( 0.000 3.137 -2.754) 4.174 15.975 ( 0.000 -2.079 0.456) 2.128 15.991 ( 0.000 -1.538 -0.909) 1.786 16.286 ( 0.000 5.104 2.305) 5.600 16.335 ( 0.000 6.582 -1.700) 6.798 16.517 ( 0.000 0.448 -0.338) 0.561 16.533 ( 0.000 -2.926 -1.386) 3.237 16.848 ( 0.000 1.819 3.336) 3.799 16.933 ( 0.000 6.274 -3.463) 7.166 16.948 ( 0.000 0.909 7.824) 7.877 17.232 ( 0.000 2.913 -17.213) 17.458 17.301 ( 0.000 13.362 3.775) 13.885 17.432 ( 0.000 6.385 -7.598) 9.925 17.993 ( 0.000 2.275 12.013) 12.226 18.018 ( 0.000 -7.521 11.983) 14.147 18.251 ( 0.000 -0.107 -9.690) 9.691 18.261 ( 0.000 -5.286 -9.465) 10.841 18.935 ( 0.000 -6.068 15.720) 16.851 19.044 ( 0.000 9.972 6.088) 11.684 19.186 ( 0.000 8.634 -5.617) 10.300 19.296 ( 0.000 -9.233 -14.280) 17.005 19.910 ( 0.000 -2.401 5.083) 5.622 19.983 ( 0.000 21.158 4.987) 21.738 20.017 ( 0.000 -2.780 -4.059) 4.920 20.095 ( 0.000 22.855 -4.017) 23.205 21.026 ( 0.000 10.290 16.483) 19.431 21.526 ( 0.000 5.325 -25.983) 26.523 22.465 ( 0.000 1.277 1.755) 2.170 22.510 ( 0.000 1.589 -1.865) 2.450 23.158 ( 0.000 -12.409 3.793) 12.976 23.187 ( 0.000 -12.492 1.013) 12.533 23.430 ( 0.000 0.395 2.265) 2.299 23.486 ( 0.000 1.102 -2.214) 2.473 23.668 ( 0.000 -4.569 7.301) 8.613 23.834 ( 0.000 -8.577 -6.140) 10.548 ======================= Grid point 56 (23/30) ======================= q-point: ( 0.20 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( 7.685 16.666 19.574) 26.832 1.649 ( 15.729 22.211 5.505) 27.767 1.860 ( 10.345 15.989 -12.542) 22.803 1.959 ( 7.350 12.866 -14.380) 20.648 2.112 ( -6.911 11.950 13.747) 19.482 2.405 ( -4.616 5.545 -7.227) 10.211 2.472 ( -8.629 -2.321 6.225) 10.890 2.541 ( 0.686 7.342 4.994) 8.906 2.637 ( -2.890 10.574 5.587) 12.303 2.685 ( -2.975 9.804 0.282) 10.249 2.760 ( 1.583 4.457 1.528) 4.970 2.828 ( 0.210 10.224 1.565) 10.346 2.921 ( -1.593 2.297 -4.850) 5.598 2.929 ( 3.746 9.485 -3.954) 10.937 2.945 ( 2.176 2.958 2.578) 4.487 3.045 ( -4.216 1.254 -3.367) 5.539 3.066 ( -8.243 4.158 5.482) 10.737 3.115 ( 1.052 -0.224 1.020) 1.483 3.180 ( -2.597 2.207 1.211) 3.617 3.256 ( -0.408 4.730 -1.711) 5.046 3.333 ( 1.866 0.052 2.434) 3.067 3.421 ( 5.472 -2.816 -2.136) 6.514 3.502 ( 1.954 -0.549 4.374) 4.822 3.575 ( 5.522 0.278 -0.268) 5.535 3.637 ( 4.973 -4.193 -2.424) 6.942 3.743 ( 0.386 -2.571 1.261) 2.890 3.899 ( 4.372 -0.858 -9.763) 10.731 3.989 ( 7.448 -2.384 -8.232) 11.354 4.125 ( 3.983 -7.597 5.675) 10.286 4.323 ( 7.189 -9.216 -8.666) 14.550 4.347 ( -2.716 -10.304 2.603) 10.969 4.432 ( -4.097 -10.045 -4.795) 11.861 4.570 ( -6.258 -12.602 5.037) 14.945 4.629 ( -5.313 -15.539 0.049) 16.422 4.803 ( 7.883 -15.252 3.176) 17.460 4.850 ( 6.823 -18.355 -0.120) 19.582 5.094 ( -2.686 0.284 0.963) 2.867 5.150 ( -4.066 -2.042 -4.843) 6.644 5.273 ( -1.963 -1.520 2.867) 3.793 5.312 ( -8.666 1.789 -0.412) 8.859 5.469 ( -0.615 -2.264 3.373) 4.108 5.603 ( -1.142 -1.377 -8.325) 8.515 5.641 ( -0.021 1.983 6.080) 6.395 5.677 ( -5.504 -5.008 6.342) 9.777 5.714 ( -2.251 -3.165 0.540) 3.921 5.797 ( -3.440 -1.200 -0.013) 3.644 5.863 ( -9.061 -6.066 1.871) 11.064 6.019 ( -4.162 -5.315 -6.116) 9.109 6.044 ( -2.939 -0.208 -0.475) 2.985 6.097 ( -4.305 4.004 -7.773) 9.746 6.300 ( -0.810 -0.551 2.826) 2.991 6.329 ( -3.982 -5.728 0.820) 7.024 6.479 ( 0.704 -10.252 1.661) 10.410 6.521 ( 3.706 -3.616 -0.005) 5.178 6.597 ( 0.519 4.373 -4.657) 6.410 6.610 ( 10.036 2.396 -1.662) 10.451 6.776 ( -7.058 -8.826 4.824) 12.287 6.782 ( -3.369 -7.664 3.236) 8.975 6.826 ( 3.348 -5.554 1.685) 6.700 6.871 ( 2.480 3.473 6.154) 7.489 6.959 ( 1.820 -4.173 -5.929) 7.475 7.015 ( 1.315 9.977 -6.407) 11.930 7.196 ( -7.051 4.422 4.760) 9.588 7.314 ( -6.588 1.363 -3.156) 7.431 7.378 ( -2.313 0.512 5.664) 6.139 7.415 ( -3.283 -1.151 3.524) 4.952 7.544 ( -2.793 -4.784 2.479) 6.070 7.616 ( -4.001 -4.419 -5.162) 7.885 7.645 ( 5.583 -2.825 -0.853) 6.316 7.680 ( -0.812 -2.135 -3.783) 4.419 7.806 ( -1.319 -2.242 0.824) 2.729 7.855 ( 2.330 -1.286 -3.125) 4.104 7.960 ( 4.807 1.927 4.435) 6.818 7.999 ( 3.619 -0.047 0.849) 3.718 8.074 ( 2.138 3.746 1.717) 4.642 8.121 ( 4.974 4.204 -1.810) 6.759 8.154 ( -0.693 -1.647 2.415) 3.004 8.205 ( -5.227 -3.990 0.018) 6.576 8.407 ( 2.081 0.560 4.784) 5.247 8.460 ( -2.449 -2.190 2.119) 3.909 8.515 ( -0.526 -2.338 -3.784) 4.479 8.551 ( -2.315 0.570 -3.959) 4.622 8.577 ( -0.241 -2.552 4.632) 5.294 8.626 ( -2.862 1.294 2.664) 4.119 8.686 ( -0.229 -1.073 -1.517) 1.872 8.746 ( 0.244 -1.990 -6.229) 6.543 8.887 ( 7.341 -3.663 0.699) 8.233 8.949 ( 4.843 -6.481 -4.096) 9.068 8.968 ( 2.737 -0.582 -0.519) 2.846 9.030 ( 6.100 0.778 -4.633) 7.700 9.093 ( 1.926 -8.164 4.059) 9.318 9.167 ( -0.037 -6.357 -1.886) 6.631 9.273 ( -1.216 1.574 5.389) 5.744 9.342 ( -2.513 -7.884 0.755) 8.310 9.449 ( -3.826 -0.668 -0.794) 3.964 9.492 ( 2.648 -6.016 1.023) 6.652 9.528 ( -3.770 -7.593 3.592) 9.207 9.707 ( -4.565 -7.028 -4.781) 9.648 9.800 ( -0.763 2.940 6.623) 7.286 9.923 ( -0.838 3.220 -1.450) 3.630 9.992 ( 1.258 8.346 -0.823) 8.480 10.018 ( 0.317 4.456 1.337) 4.663 10.065 ( -2.383 5.031 -0.151) 5.569 10.134 ( -1.067 4.100 -2.146) 4.749 10.372 ( 2.534 0.830 0.985) 2.842 10.466 ( 3.017 -1.061 -4.646) 5.640 10.512 ( -1.999 0.739 1.577) 2.651 10.539 ( -0.625 -0.197 -0.157) 0.674 10.733 ( -3.245 -1.350 3.655) 5.070 10.799 ( -2.780 0.492 -1.723) 3.308 10.858 ( -0.333 -1.129 2.134) 2.437 10.879 ( -2.608 1.185 -1.073) 3.059 10.953 ( -0.139 -0.249 -0.555) 0.624 10.998 ( 4.946 -0.408 -3.249) 5.932 11.085 ( 1.119 0.091 5.977) 6.082 11.107 ( 1.962 -0.847 5.873) 6.250 11.229 ( 0.601 3.041 -0.359) 3.120 11.236 ( -1.908 -1.334 1.135) 2.590 11.272 ( 2.047 2.549 -3.918) 5.103 11.325 ( 2.771 -0.515 -1.982) 3.445 11.397 ( 3.808 -2.380 1.150) 4.635 11.417 ( 0.948 -2.475 -0.781) 2.763 11.554 ( 3.792 -3.836 -3.735) 6.561 11.579 ( 1.817 -3.411 -4.337) 5.809 11.907 ( -2.515 -0.126 4.633) 5.273 11.983 ( -1.976 0.249 -2.146) 2.928 12.191 ( -10.443 1.730 2.616) 10.904 12.227 ( -8.538 8.622 -0.829) 12.163 12.677 ( 8.331 -1.988 5.305) 10.075 12.779 ( 4.542 2.488 -1.591) 5.418 12.962 ( -0.283 -0.463 0.765) 0.938 13.010 ( -0.951 4.139 -1.731) 4.587 13.263 ( 2.537 2.994 2.197) 4.498 13.317 ( 2.405 3.232 -2.230) 4.605 13.383 ( 0.977 -0.162 2.399) 2.595 13.468 ( -1.112 -7.573 -4.385) 8.821 13.779 ( 1.804 10.847 2.371) 11.249 13.832 ( 2.559 9.928 -1.916) 10.430 13.983 ( -3.440 -3.656 3.898) 6.356 14.076 ( -3.127 -4.831 -3.426) 6.697 14.633 ( 17.818 7.099 4.084) 19.610 14.737 ( 15.835 -1.321 -4.177) 16.430 15.321 ( -3.980 -23.808 2.793) 24.300 15.395 ( -5.879 -21.940 -3.218) 22.941 15.655 ( 0.716 7.463 3.523) 8.284 15.740 ( -1.204 3.699 -3.409) 5.172 15.987 ( -0.580 -3.550 1.129) 3.770 16.007 ( 0.103 -4.172 -0.561) 4.211 16.341 ( 4.233 3.675 2.051) 5.969 16.383 ( 4.246 7.025 -1.351) 8.319 16.541 ( 0.729 -1.571 -0.401) 1.778 16.548 ( 2.461 0.312 -0.888) 2.635 16.843 ( -3.788 4.031 2.859) 6.226 16.893 ( 1.633 3.993 0.476) 4.340 16.958 ( -2.136 3.420 3.363) 5.251 17.169 ( -6.045 4.026 -13.073) 14.955 17.300 ( 0.692 11.727 5.671) 13.045 17.502 ( 7.218 4.161 -11.537) 14.230 17.871 ( -7.831 -5.988 13.155) 16.439 18.089 ( -1.292 -2.192 2.885) 3.846 18.184 ( 1.818 -1.551 -2.759) 3.649 18.338 ( 3.943 1.195 -6.483) 7.682 18.816 ( -9.430 0.765 9.086) 13.118 18.952 ( -9.865 8.129 -0.637) 12.798 19.182 ( 1.046 6.425 0.417) 6.523 19.292 ( -0.692 -2.936 -6.467) 7.136 19.609 ( -13.760 10.587 1.118) 17.397 19.677 ( -12.717 8.734 -2.880) 15.694 20.370 ( 16.176 7.099 2.522) 17.844 20.420 ( 17.738 5.006 -1.053) 18.461 21.023 ( -1.000 8.756 11.565) 14.540 21.324 ( -15.226 7.051 -12.568) 20.965 22.535 ( 5.013 0.803 2.471) 5.647 22.657 ( 11.769 -3.172 -8.967) 15.132 23.043 ( -9.394 -7.569 3.925) 12.687 23.128 ( -3.532 -10.918 -1.899) 11.631 23.523 ( 5.035 -1.847 1.391) 5.541 23.540 ( 4.959 -2.247 -0.235) 5.450 23.665 ( -0.309 -4.468 6.733) 8.086 23.807 ( -2.545 -7.578 -4.793) 9.321 ======================= Grid point 57 (24/30) ======================= q-point: ( 0.40 0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( 12.851 13.460 16.460) 24.845 1.903 ( -8.226 13.922 12.174) 20.241 1.982 ( 11.327 12.826 -1.622) 17.189 2.062 ( 7.669 11.197 -5.518) 14.651 2.146 ( 7.967 12.593 -8.549) 17.180 2.266 ( -6.360 4.668 -6.492) 10.217 2.283 ( -9.163 8.731 -0.915) 12.690 2.398 ( -10.018 6.357 -6.236) 13.404 2.629 ( 2.970 6.063 10.062) 12.117 2.708 ( 0.412 2.427 5.303) 5.847 2.755 ( -5.417 6.100 5.069) 9.605 2.802 ( -2.530 2.564 0.386) 3.623 2.892 ( 1.068 4.641 -2.335) 5.304 2.917 ( 0.738 3.986 -0.781) 4.128 2.962 ( -3.929 4.867 1.748) 6.495 2.989 ( -4.012 -0.810 0.099) 4.094 3.121 ( 11.568 12.119 5.047) 17.498 3.183 ( 4.963 3.778 4.388) 7.626 3.199 ( 6.721 8.040 3.084) 10.923 3.294 ( 2.572 2.112 -0.055) 3.328 3.323 ( 2.417 6.499 3.566) 7.797 3.494 ( -3.419 3.011 2.319) 5.112 3.536 ( -1.744 1.103 -12.595) 12.763 3.584 ( -5.408 2.643 -7.207) 9.390 3.771 ( 8.292 -6.966 -0.644) 10.849 3.814 ( 12.001 -8.667 -2.106) 14.952 4.001 ( -11.423 -7.516 -0.895) 13.703 4.025 ( -4.873 -8.920 -3.782) 10.846 4.098 ( 6.821 -4.983 4.149) 9.411 4.243 ( -3.586 -6.976 -0.268) 7.849 4.302 ( -3.814 -5.616 -4.891) 8.368 4.365 ( -4.159 -6.192 -6.521) 9.908 4.662 ( 9.154 -10.055 2.272) 13.786 4.737 ( 11.489 -13.544 -3.550) 18.112 4.874 ( -11.793 -1.044 0.332) 11.843 4.947 ( -9.442 -1.229 -4.584) 10.567 5.003 ( 10.648 -10.019 6.076) 15.833 5.034 ( 11.448 -10.912 1.854) 15.923 5.244 ( -2.732 -4.361 3.488) 6.217 5.287 ( -4.546 -5.496 1.424) 7.273 5.431 ( -1.200 -6.494 4.713) 8.113 5.516 ( -7.005 -6.753 5.264) 11.063 5.593 ( -0.995 -3.077 -7.359) 8.038 5.628 ( -4.228 -6.411 -0.072) 7.680 5.637 ( 0.186 -1.091 5.147) 5.265 5.714 ( -5.693 -7.293 -1.915) 9.449 5.771 ( 1.307 -5.576 -2.230) 6.146 5.847 ( -7.210 -4.972 -8.659) 12.316 6.050 ( 2.719 -6.083 3.540) 7.545 6.100 ( -0.245 -6.732 2.270) 7.108 6.229 ( -2.726 0.819 -4.465) 5.295 6.247 ( -3.727 -0.872 -2.982) 4.852 6.476 ( 0.655 -1.685 4.311) 4.675 6.518 ( -2.910 8.857 6.863) 11.576 6.565 ( 0.799 -3.621 -1.404) 3.965 6.628 ( -5.100 -0.732 1.610) 5.398 6.753 ( 3.052 -6.232 1.831) 7.176 6.811 ( 5.150 -4.542 -2.228) 7.219 6.852 ( -1.541 -1.301 -1.000) 2.251 6.920 ( -3.170 -1.406 -1.015) 3.613 7.020 ( 4.448 4.067 -2.334) 6.463 7.040 ( 1.545 6.544 -1.187) 6.828 7.083 ( -3.338 -0.473 0.446) 3.401 7.151 ( -6.695 2.802 -2.415) 7.649 7.382 ( 1.533 -3.586 5.687) 6.895 7.399 ( 0.531 -1.075 6.236) 6.351 7.509 ( 1.422 -3.429 -2.317) 4.376 7.555 ( -1.748 -1.632 -7.982) 8.332 7.698 ( 1.577 0.976 -0.172) 1.863 7.750 ( -0.575 -3.248 0.263) 3.309 7.764 ( 3.471 1.701 0.190) 3.870 7.867 ( -2.437 -0.757 -4.814) 5.449 8.030 ( 1.505 -1.758 4.397) 4.969 8.056 ( -1.135 -4.059 7.544) 8.642 8.094 ( 3.984 0.917 -0.019) 4.089 8.181 ( 5.256 1.799 0.697) 5.599 8.191 ( -2.392 1.683 -0.123) 2.928 8.262 ( 5.301 0.564 -0.780) 5.387 8.324 ( -4.183 1.853 1.568) 4.837 8.390 ( -2.275 1.815 0.140) 2.914 8.454 ( -5.594 -0.420 4.644) 7.283 8.457 ( -3.476 1.403 -0.916) 3.859 8.515 ( 0.262 0.008 -5.080) 5.087 8.628 ( -6.916 -2.305 -6.426) 9.718 8.756 ( 9.477 -2.915 2.701) 10.277 8.843 ( 8.361 -4.879 -3.662) 10.350 8.933 ( -5.677 -3.352 2.963) 7.228 8.967 ( -2.440 -4.377 -1.509) 5.233 9.054 ( 4.954 3.112 4.077) 7.131 9.125 ( 1.486 1.857 3.620) 4.331 9.177 ( 2.322 2.052 -2.418) 3.930 9.198 ( 7.250 -10.097 0.414) 12.437 9.241 ( -0.030 -2.761 -0.643) 2.835 9.287 ( -2.467 -5.051 -3.053) 6.396 9.344 ( -5.202 -5.244 -2.464) 7.786 9.377 ( -8.627 -6.463 -2.940) 11.173 9.631 ( 7.743 -6.568 2.861) 10.549 9.710 ( 4.794 -5.635 -2.241) 7.730 9.769 ( -3.123 -5.090 3.195) 6.773 9.866 ( -6.204 -4.782 -3.692) 8.660 9.987 ( 0.149 8.920 4.393) 9.944 10.008 ( -1.085 5.837 5.079) 7.813 10.077 ( 2.381 11.021 -3.526) 11.814 10.115 ( -1.040 7.676 -2.865) 8.259 10.422 ( 1.987 1.515 3.451) 4.261 10.460 ( -2.128 0.101 3.677) 4.249 10.527 ( 2.055 -0.404 -4.048) 4.558 10.542 ( 0.320 -1.059 -2.872) 3.078 10.706 ( 1.131 -1.302 4.308) 4.641 10.761 ( -2.149 -1.232 1.342) 2.817 10.811 ( -1.509 0.982 -1.972) 2.670 10.834 ( -2.110 0.512 -2.093) 3.016 11.004 ( 4.333 -0.391 3.866) 5.820 11.096 ( 3.139 -0.114 -0.686) 3.215 11.103 ( -1.961 1.956 6.682) 7.233 11.124 ( 0.332 0.330 3.065) 3.101 11.152 ( -0.907 3.709 3.537) 5.205 11.210 ( -4.165 3.276 -0.982) 5.389 11.278 ( 2.693 3.489 -6.296) 7.686 11.342 ( -2.629 2.154 -9.187) 9.796 11.467 ( 4.184 -3.552 2.620) 6.082 11.526 ( 2.355 -4.758 2.076) 5.701 11.557 ( 2.024 -4.587 -3.383) 6.049 11.632 ( -0.943 -4.516 -4.610) 6.522 11.892 ( 2.080 -1.794 4.657) 5.407 11.977 ( 2.191 -1.259 -2.724) 3.715 11.997 ( -7.781 -0.912 4.192) 8.886 12.068 ( -6.345 1.775 -2.001) 6.886 12.812 ( 4.800 2.779 5.096) 7.532 12.856 ( 1.439 2.574 5.020) 5.822 12.968 ( 1.523 5.892 -4.481) 7.557 13.004 ( -0.824 4.078 -3.880) 5.689 13.318 ( 2.829 0.009 2.269) 3.627 13.360 ( 0.611 0.302 0.204) 0.711 13.384 ( 0.031 -0.871 -0.471) 0.991 13.425 ( -2.724 -3.317 -2.362) 4.899 13.834 ( 3.483 9.679 3.142) 10.756 13.910 ( -1.757 6.108 2.315) 6.764 13.914 ( 2.926 7.303 -1.670) 8.042 14.007 ( -3.915 3.783 -3.812) 6.646 14.977 ( 13.762 -6.960 2.159) 15.572 15.034 ( 11.764 -10.120 -2.396) 15.702 15.196 ( -8.145 -18.682 1.461) 20.433 15.234 ( -8.719 -17.467 -1.555) 19.584 15.767 ( 8.865 1.140 1.006) 8.994 15.798 ( 6.659 -0.343 -1.642) 6.867 15.925 ( -5.571 -2.819 1.306) 6.379 15.952 ( -5.839 -4.602 -0.911) 7.490 16.434 ( 4.944 2.323 2.114) 5.858 16.492 ( 5.749 4.637 -2.672) 7.855 16.530 ( -2.527 0.852 1.178) 2.915 16.582 ( -0.602 1.514 -2.971) 3.388 16.773 ( -1.112 6.569 5.690) 8.761 16.841 ( -7.183 7.901 6.029) 12.262 16.937 ( 2.039 6.588 -8.058) 10.606 17.021 ( -6.491 6.313 -9.889) 13.408 17.407 ( 10.217 2.754 12.737) 16.559 17.659 ( -12.532 -4.138 14.551) 19.644 17.713 ( 12.157 0.208 -13.336) 18.046 17.950 ( -9.936 -3.223 -9.874) 14.374 18.338 ( 9.981 3.053 6.611) 12.355 18.441 ( 4.789 4.277 1.815) 6.672 18.619 ( -7.615 3.269 -0.761) 8.322 18.708 ( -11.748 6.623 -5.069) 14.407 19.222 ( 2.530 7.141 5.598) 9.420 19.270 ( -1.624 6.246 5.372) 8.396 19.437 ( -2.974 5.523 -6.954) 9.365 19.480 ( -6.396 6.104 -6.819) 11.165 20.666 ( 12.659 4.883 5.736) 14.731 20.726 ( 10.936 3.953 2.080) 11.813 20.953 ( -5.829 5.636 0.776) 8.145 21.023 ( -12.455 5.587 -3.757) 14.158 22.670 ( 7.776 -1.647 6.146) 10.047 22.837 ( -5.949 -4.879 4.351) 8.839 22.891 ( 6.019 -6.123 -9.596) 12.877 23.035 ( -5.709 -8.507 -8.650) 13.408 23.601 ( 2.996 -3.064 3.419) 5.482 23.639 ( 1.401 -3.925 3.031) 5.153 23.658 ( 1.952 -4.526 1.222) 5.078 23.739 ( -3.868 -5.801 -2.526) 7.416 ======================= Grid point 60 (25/30) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.722 ( 0.000 18.229 16.358) 24.492 1.942 ( 0.000 23.447 5.572) 24.100 2.071 ( 0.000 9.314 -11.201) 14.567 2.125 ( 0.000 18.063 -9.982) 20.638 2.426 ( 0.000 8.429 5.678) 10.163 2.461 ( 0.000 -1.741 2.358) 2.931 2.556 ( 0.000 3.654 -3.579) 5.114 2.567 ( 0.000 -1.266 -4.129) 4.319 2.762 ( 0.000 -2.416 6.477) 6.913 2.800 ( 0.000 4.941 3.895) 6.292 2.855 ( 0.000 1.664 -0.992) 1.937 2.921 ( 0.000 0.949 -5.949) 6.024 2.924 ( 0.000 1.539 6.424) 6.606 2.987 ( 0.000 4.933 9.661) 10.848 3.046 ( 0.000 -1.916 -4.271) 4.681 3.141 ( 0.000 6.865 -0.228) 6.869 3.157 ( 0.000 9.082 -2.421) 9.400 3.214 ( 0.000 2.420 -7.442) 7.825 3.299 ( 0.000 1.828 4.406) 4.770 3.373 ( 0.000 -6.927 2.382) 7.325 3.408 ( 0.000 -4.650 0.213) 4.655 3.428 ( 0.000 6.117 -1.933) 6.415 3.449 ( 0.000 4.520 4.087) 6.094 3.510 ( 0.000 6.819 -0.387) 6.830 3.674 ( 0.000 10.925 7.696) 13.364 3.746 ( 0.000 8.020 6.149) 10.106 3.786 ( 0.000 -4.482 4.168) 6.120 3.959 ( 0.000 4.382 -4.996) 6.646 4.006 ( 0.000 -2.676 -5.400) 6.027 4.024 ( 0.000 1.777 -9.324) 9.492 4.227 ( 0.000 -8.251 1.724) 8.429 4.238 ( 0.000 -24.953 0.392) 24.956 4.287 ( 0.000 -6.588 -3.497) 7.459 4.298 ( 0.000 -22.158 -4.721) 22.655 4.551 ( 0.000 -0.621 3.082) 3.144 4.574 ( 0.000 -2.518 1.745) 3.064 5.017 ( 0.000 -5.026 0.111) 5.027 5.104 ( 0.000 0.395 -6.375) 6.387 5.231 ( 0.000 -17.192 7.334) 18.691 5.355 ( 0.000 -3.763 3.043) 4.840 5.450 ( 0.000 -6.119 -10.405) 12.071 5.546 ( 0.000 -4.657 -15.184) 15.882 5.613 ( 0.000 -15.434 7.153) 17.011 5.653 ( 0.000 0.338 0.986) 1.042 5.690 ( 0.000 -2.595 2.214) 3.411 5.749 ( 0.000 -5.391 -1.069) 5.496 5.755 ( 0.000 -25.737 -4.239) 26.084 5.807 ( 0.000 -29.886 -5.381) 30.367 6.122 ( 0.000 -8.262 7.664) 11.270 6.123 ( 0.000 0.889 4.635) 4.719 6.239 ( 0.000 -2.920 -2.320) 3.730 6.277 ( 0.000 11.413 -1.690) 11.538 6.331 ( 0.000 7.720 -1.229) 7.818 6.343 ( 0.000 3.894 -3.726) 5.389 6.543 ( 0.000 3.990 5.297) 6.631 6.606 ( 0.000 3.227 1.801) 3.696 6.819 ( 0.000 2.403 7.578) 7.950 6.847 ( 0.000 9.137 1.819) 9.316 6.924 ( 0.000 9.364 -1.945) 9.564 6.930 ( 0.000 1.851 1.392) 2.316 7.014 ( 0.000 5.057 4.126) 6.526 7.185 ( 0.000 5.100 -6.963) 8.631 7.260 ( 0.000 -9.385 4.268) 10.310 7.324 ( 0.000 -0.775 3.708) 3.788 7.349 ( 0.000 -9.630 -2.231) 9.885 7.365 ( 0.000 -0.722 -0.220) 0.754 7.473 ( 0.000 -8.113 0.144) 8.115 7.527 ( 0.000 2.810 5.583) 6.251 7.555 ( 0.000 -10.772 -6.318) 12.488 7.636 ( 0.000 7.585 -1.844) 7.806 7.809 ( 0.000 -4.323 10.016) 10.910 7.929 ( 0.000 5.186 0.803) 5.248 7.969 ( 0.000 3.521 -0.999) 3.660 8.015 ( 0.000 -2.373 -6.042) 6.491 8.049 ( 0.000 6.581 -0.933) 6.647 8.117 ( 0.000 7.302 -6.828) 9.997 8.235 ( 0.000 -4.417 3.717) 5.773 8.314 ( 0.000 -7.406 -2.202) 7.726 8.346 ( 0.000 7.612 4.310) 8.747 8.405 ( 0.000 3.947 -0.670) 4.003 8.418 ( 0.000 3.191 8.096) 8.702 8.555 ( 0.000 -1.572 2.477) 2.934 8.578 ( 0.000 -3.041 3.361) 4.533 8.618 ( 0.000 -4.985 -0.944) 5.073 8.627 ( 0.000 -4.796 -5.895) 7.599 8.656 ( 0.000 -5.494 -5.542) 7.804 8.727 ( 0.000 -5.168 -0.075) 5.168 8.809 ( 0.000 -5.289 -4.163) 6.731 8.887 ( 0.000 0.187 -1.382) 1.394 8.926 ( 0.000 -0.750 -3.923) 3.994 8.957 ( 0.000 -8.351 5.082) 9.776 9.056 ( 0.000 -5.954 -4.089) 7.224 9.168 ( 0.000 -7.622 1.661) 7.801 9.244 ( 0.000 -9.468 -4.105) 10.319 9.287 ( 0.000 -3.369 2.797) 4.379 9.370 ( 0.000 -5.210 -3.556) 6.308 9.637 ( 0.000 6.729 6.286) 9.209 9.765 ( 0.000 5.096 -2.371) 5.621 9.992 ( 0.000 8.529 6.735) 10.867 10.021 ( 0.000 1.588 3.107) 3.489 10.094 ( 0.000 1.631 -1.083) 1.957 10.118 ( 0.000 8.155 -4.205) 9.175 10.146 ( 0.000 -0.211 3.467) 3.473 10.225 ( 0.000 2.443 -3.341) 4.139 10.342 ( 0.000 1.717 -0.213) 1.730 10.419 ( 0.000 1.173 -5.329) 5.456 10.493 ( 0.000 -3.589 2.921) 4.628 10.559 ( 0.000 -1.006 -2.718) 2.898 10.773 ( 0.000 0.315 6.290) 6.298 10.778 ( 0.000 -0.449 4.571) 4.593 10.866 ( 0.000 0.212 -3.551) 3.557 10.895 ( 0.000 -0.275 -1.282) 1.311 10.973 ( 0.000 0.840 1.763) 1.953 11.010 ( 0.000 2.929 -4.634) 5.482 11.016 ( 0.000 -1.169 4.506) 4.655 11.076 ( 0.000 -0.272 4.542) 4.551 11.110 ( 0.000 -0.195 -2.818) 2.825 11.183 ( 0.000 -1.343 -3.808) 4.038 11.271 ( 0.000 -4.616 3.919) 6.055 11.353 ( 0.000 2.243 4.732) 5.237 11.358 ( 0.000 -1.195 3.224) 3.438 11.431 ( 0.000 -2.628 -6.347) 6.869 11.460 ( 0.000 -0.643 -5.180) 5.220 11.474 ( 0.000 -2.971 -4.727) 5.583 11.977 ( 0.000 2.849 2.705) 3.928 12.019 ( 0.000 0.818 -1.019) 1.306 12.270 ( 0.000 -11.247 10.011) 15.057 12.505 ( 0.000 -12.759 -9.503) 15.909 12.580 ( 0.000 10.058 3.198) 10.555 12.660 ( 0.000 14.547 -3.220) 14.899 12.904 ( 0.000 -2.585 7.166) 7.618 13.054 ( 0.000 -0.250 -5.398) 5.403 13.341 ( 0.000 2.367 3.140) 3.932 13.345 ( 0.000 -0.757 1.130) 1.360 13.373 ( 0.000 -2.274 -1.096) 2.525 13.419 ( 0.000 2.251 -3.148) 3.870 13.906 ( 0.000 2.360 0.296) 2.379 13.928 ( 0.000 1.021 -1.541) 1.849 14.024 ( 0.000 11.680 1.940) 11.840 14.052 ( 0.000 11.827 -0.426) 11.835 14.576 ( 0.000 0.201 0.445) 0.489 14.587 ( 0.000 -0.592 -0.487) 0.767 14.851 ( 0.000 -25.124 3.130) 25.318 14.932 ( 0.000 -26.903 -3.412) 27.119 15.877 ( 0.000 6.462 1.604) 6.658 15.912 ( 0.000 8.838 -1.188) 8.918 15.951 ( 0.000 -0.113 0.525) 0.538 15.969 ( 0.000 -0.590 -0.905) 1.080 16.388 ( 0.000 5.187 3.057) 6.021 16.458 ( 0.000 5.628 -2.502) 6.159 16.521 ( 0.000 0.773 1.247) 1.467 16.568 ( 0.000 4.558 -2.796) 5.348 16.895 ( 0.000 2.932 5.445) 6.184 16.940 ( 0.000 -1.266 9.358) 9.443 17.049 ( 0.000 5.190 -7.093) 8.789 17.199 ( 0.000 -4.660 -12.518) 13.357 17.568 ( 0.000 9.288 1.769) 9.455 17.612 ( 0.000 13.391 -1.980) 13.537 17.899 ( 0.000 -4.984 10.237) 11.386 18.070 ( 0.000 5.706 8.501) 10.239 18.133 ( 0.000 -7.512 -9.947) 12.465 18.270 ( 0.000 3.575 -7.747) 8.532 18.772 ( 0.000 -10.647 13.576) 17.253 19.070 ( 0.000 -13.586 -11.244) 17.636 19.269 ( 0.000 12.127 4.905) 13.082 19.391 ( 0.000 11.405 -4.995) 12.451 19.828 ( 0.000 -5.609 4.483) 7.181 19.931 ( 0.000 -5.619 -4.000) 6.897 20.396 ( 0.000 19.946 6.669) 21.032 20.549 ( 0.000 22.427 -5.663) 23.131 21.116 ( 0.000 -0.938 14.180) 14.211 21.499 ( 0.000 -6.801 -16.927) 18.242 22.503 ( 0.000 2.754 1.813) 3.297 22.551 ( 0.000 2.628 -1.988) 3.295 22.923 ( 0.000 -10.799 2.177) 11.016 22.940 ( 0.000 -12.056 0.423) 12.063 23.445 ( 0.000 1.107 2.671) 2.892 23.510 ( 0.000 1.381 -2.530) 2.882 23.589 ( 0.000 -3.666 3.886) 5.342 23.689 ( 0.000 -5.913 -4.044) 7.164 ======================= Grid point 61 (26/30) ======================= q-point: ( 0.20 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( 5.133 17.103 14.083) 22.742 2.048 ( 7.646 16.437 -4.748) 18.740 2.158 ( 8.565 14.896 -4.628) 17.795 2.214 ( 6.699 12.725 -3.981) 14.922 2.343 ( -6.591 9.594 6.063) 13.124 2.462 ( -1.257 3.217 0.125) 3.456 2.508 ( -1.717 4.256 -1.373) 4.791 2.597 ( 0.627 4.680 -3.767) 6.040 2.751 ( 0.301 0.700 8.992) 9.024 2.824 ( -0.905 4.403 4.434) 6.314 2.838 ( -1.371 4.110 5.552) 7.043 2.908 ( 0.549 2.367 -1.112) 2.672 2.961 ( 2.372 -0.553 0.190) 2.443 2.984 ( -0.645 3.588 -1.075) 3.801 3.028 ( 0.968 0.127 -4.009) 4.127 3.069 ( -3.526 3.986 -3.167) 6.193 3.143 ( -4.374 5.038 4.248) 7.910 3.231 ( 3.141 5.104 -1.844) 6.270 3.273 ( 1.132 -0.086 -0.379) 1.197 3.317 ( -4.131 0.420 -3.780) 5.615 3.418 ( -5.584 0.779 5.904) 8.163 3.456 ( 0.754 -1.517 1.018) 1.977 3.513 ( 5.168 1.064 -0.408) 5.293 3.539 ( 4.295 2.032 -0.382) 4.767 3.619 ( -0.752 2.180 5.537) 5.998 3.729 ( -0.011 3.606 4.602) 5.846 3.853 ( 4.362 -6.784 -2.907) 8.573 3.957 ( 1.025 0.182 -7.230) 7.304 4.010 ( -3.771 -6.115 2.460) 7.594 4.135 ( 1.305 -8.970 -2.953) 9.533 4.212 ( 6.052 -4.797 -2.549) 8.132 4.259 ( 7.383 -4.910 -4.202) 9.811 4.402 ( -5.492 -7.688 3.709) 10.150 4.444 ( 5.642 -6.373 0.618) 8.534 4.479 ( 3.062 -10.458 -0.341) 10.902 4.499 ( 5.313 -7.100 -3.416) 9.503 5.077 ( 3.515 -3.562 1.234) 5.154 5.125 ( 0.098 0.275 -3.528) 3.540 5.188 ( -7.705 -10.962 2.164) 13.572 5.273 ( -9.039 -4.199 -0.961) 10.013 5.350 ( -2.896 -9.206 -1.306) 9.739 5.489 ( -4.473 -10.069 -2.507) 11.300 5.548 ( -4.958 -6.428 -5.538) 9.827 5.617 ( -1.999 -5.403 1.316) 5.910 5.655 ( -6.698 -12.430 -4.966) 14.968 5.690 ( -2.785 -4.779 -0.081) 5.532 5.784 ( 1.191 -0.797 0.848) 1.665 5.803 ( 3.158 -11.286 -2.683) 12.023 6.014 ( -7.640 -6.112 7.435) 12.289 6.048 ( -6.514 -1.628 4.190) 7.914 6.178 ( -1.835 -3.524 -4.357) 5.897 6.217 ( -4.624 -6.776 -5.213) 9.720 6.363 ( 0.551 -0.660 2.879) 3.005 6.436 ( 0.729 0.516 -1.288) 1.567 6.596 ( 0.876 0.402 2.542) 2.719 6.622 ( -1.167 1.745 -0.595) 2.182 6.782 ( 0.307 2.842 4.167) 5.053 6.820 ( -3.017 6.735 4.457) 8.621 6.881 ( 0.195 8.333 -0.644) 8.360 6.982 ( 1.871 5.204 -3.478) 6.533 7.002 ( 5.866 6.342 8.041) 11.802 7.153 ( -7.938 -3.044 -0.138) 8.503 7.202 ( -7.221 -2.641 -1.185) 7.780 7.249 ( 2.662 1.610 -4.833) 5.748 7.378 ( -0.947 0.402 7.618) 7.687 7.414 ( -1.450 -4.573 2.099) 5.236 7.451 ( -1.186 -3.357 1.744) 3.964 7.521 ( 5.767 -3.557 3.134) 7.466 7.611 ( -2.052 2.593 -1.969) 3.849 7.662 ( 3.977 -3.053 -4.273) 6.588 7.786 ( 1.496 -2.266 1.297) 3.009 7.837 ( -3.120 1.662 -3.446) 4.937 8.032 ( 1.722 4.918 3.896) 6.506 8.076 ( 1.863 -1.038 -1.200) 2.447 8.099 ( 0.988 1.578 -1.082) 2.153 8.124 ( -2.897 5.662 1.442) 6.521 8.160 ( 5.001 2.609 0.297) 5.648 8.253 ( -1.720 1.009 -3.387) 3.930 8.386 ( -0.829 -0.824 3.154) 3.363 8.426 ( 2.467 -1.065 1.868) 3.273 8.485 ( -1.204 0.239 -1.595) 2.012 8.517 ( -0.780 -2.829 -1.269) 3.197 8.548 ( -2.101 -3.034 0.414) 3.713 8.610 ( 0.004 -2.009 0.424) 2.053 8.661 ( 0.161 -7.604 -3.111) 8.217 8.676 ( -0.035 -0.516 -3.341) 3.380 8.757 ( 4.197 -5.802 0.709) 7.196 8.820 ( 2.710 -4.978 -4.214) 7.063 8.946 ( 4.075 -3.133 1.649) 5.398 8.979 ( 4.305 -5.142 3.154) 7.411 9.003 ( 3.907 -3.367 -1.299) 5.318 9.111 ( 5.225 -3.056 -3.473) 6.979 9.150 ( -2.016 -6.745 0.763) 7.081 9.193 ( 0.394 -3.009 -1.765) 3.511 9.377 ( 3.938 -5.117 -0.286) 6.463 9.400 ( 3.157 -5.403 -0.712) 6.298 9.554 ( -6.854 7.332 3.959) 10.789 9.683 ( -6.418 3.687 -4.223) 8.522 9.867 ( -8.648 2.653 4.775) 10.229 9.963 ( -7.607 0.357 -3.032) 8.197 10.095 ( 0.203 4.041 5.850) 7.113 10.117 ( 1.835 3.884 3.401) 5.479 10.198 ( 0.723 2.402 -1.398) 2.872 10.219 ( 3.887 7.936 -3.146) 9.380 10.392 ( 2.306 0.859 -0.104) 2.463 10.449 ( 2.158 -0.685 -2.970) 3.735 10.479 ( -0.897 -1.988 0.604) 2.263 10.524 ( -2.146 -1.345 -2.406) 3.493 10.738 ( -2.502 1.739 6.508) 7.186 10.787 ( -1.330 -1.666 2.331) 3.159 10.834 ( -1.072 -0.072 -0.082) 1.077 10.901 ( -1.329 -1.019 -5.706) 5.947 10.959 ( 0.213 1.178 1.931) 2.272 11.003 ( 0.459 0.032 1.592) 1.657 11.058 ( 3.364 -0.904 2.783) 4.459 11.113 ( 3.402 1.023 4.199) 5.500 11.176 ( 3.389 -3.216 -1.564) 4.927 11.278 ( 7.425 -0.026 -2.483) 7.830 11.296 ( -1.519 1.429 4.018) 4.527 11.336 ( 2.247 -2.319 -0.675) 3.299 11.378 ( -1.653 2.018 -2.337) 3.502 11.402 ( -0.078 0.194 -2.883) 2.891 11.454 ( 1.848 -5.970 -2.493) 6.728 11.517 ( 2.578 -3.136 -3.695) 5.490 11.925 ( -4.329 2.377 2.219) 5.414 11.968 ( -3.891 -0.665 -1.238) 4.137 12.140 ( -9.014 -4.894 6.266) 12.019 12.275 ( -13.053 -3.673 -5.124) 14.496 12.707 ( 8.396 4.529 6.048) 11.296 12.838 ( 7.556 4.609 -1.805) 9.033 12.947 ( 4.082 -0.246 2.139) 4.615 13.073 ( 1.590 1.308 -5.567) 5.935 13.323 ( -0.969 1.619 2.454) 3.096 13.353 ( 0.485 0.182 -0.254) 0.577 13.377 ( 0.163 -2.147 0.146) 2.158 13.407 ( -0.591 0.686 -2.007) 2.202 13.905 ( 0.350 -0.334 1.544) 1.618 13.945 ( 1.875 -0.321 -1.731) 2.572 14.011 ( -1.039 8.257 1.449) 8.447 14.041 ( -0.406 9.305 -1.001) 9.368 14.738 ( 12.589 0.728 0.249) 12.612 14.744 ( 12.181 0.224 -0.250) 12.186 14.872 ( 2.126 -19.370 2.839) 19.692 14.947 ( 1.246 -20.275 -3.118) 20.551 15.821 ( -3.975 6.174 0.909) 7.399 15.846 ( -4.385 6.677 -1.069) 8.059 15.934 ( -1.882 -1.375 0.845) 2.479 15.956 ( -1.813 -1.425 -0.960) 2.498 16.423 ( 2.859 4.168 3.387) 6.084 16.501 ( 2.737 3.808 -2.425) 5.279 16.557 ( 3.231 3.268 0.305) 4.605 16.598 ( 2.734 4.077 -2.478) 5.499 16.894 ( -0.467 1.694 4.721) 5.037 16.946 ( 0.896 1.121 9.225) 9.335 17.030 ( -1.270 3.611 -6.283) 7.357 17.178 ( -2.903 -1.838 -9.473) 10.077 17.562 ( -2.268 12.746 0.637) 12.962 17.602 ( 1.996 5.077 -3.015) 6.233 17.816 ( -6.407 0.837 9.239) 11.274 18.026 ( -5.899 -3.071 -6.850) 9.547 18.178 ( 6.468 0.581 5.302) 8.384 18.331 ( 4.610 -0.694 -4.647) 6.582 18.720 ( -4.940 -8.776 10.191) 14.327 18.949 ( -10.035 -9.076 -7.708) 15.572 19.321 ( 3.708 9.383 2.227) 10.331 19.393 ( 0.675 10.516 -2.832) 10.911 19.737 ( -8.034 1.568 1.150) 8.266 19.793 ( -9.163 2.450 -2.331) 9.767 20.545 ( 10.701 10.550 3.487) 15.426 20.622 ( 6.887 14.461 -1.749) 16.112 21.101 ( -2.133 -0.739 9.608) 9.870 21.353 ( -12.136 -3.502 -10.254) 16.269 22.560 ( 3.436 1.818 1.080) 4.034 22.615 ( 6.647 -0.732 -3.873) 7.728 22.874 ( -5.067 -8.839 2.428) 10.474 22.915 ( -1.370 -9.999 -0.428) 10.102 23.495 ( 3.921 -0.765 1.379) 4.226 23.526 ( 1.403 0.374 -1.187) 1.876 23.590 ( 0.012 -3.372 3.573) 4.913 23.676 ( -1.227 -5.324 -3.268) 6.366 ======================= Grid point 62 (27/30) ======================= q-point: ( 0.40 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.931 ( 10.160 13.723 11.824) 20.769 2.146 ( -9.713 9.968 9.366) 16.776 2.211 ( 7.196 10.282 -10.721) 16.506 2.332 ( 3.191 14.154 -0.046) 14.510 2.372 ( -1.241 6.872 -5.339) 8.791 2.390 ( 7.727 12.549 -1.891) 14.858 2.494 ( -3.054 11.028 0.865) 11.475 2.571 ( -5.468 10.055 -3.553) 11.985 2.763 ( 1.313 8.051 5.982) 10.116 2.788 ( 2.577 4.855 7.423) 9.236 2.841 ( -1.374 2.758 1.322) 3.353 2.877 ( -5.613 3.991 1.098) 6.974 2.949 ( 1.813 2.375 5.448) 6.214 2.997 ( 0.416 2.978 0.611) 3.068 3.019 ( 0.485 3.474 -0.441) 3.535 3.061 ( -1.006 4.892 -3.010) 5.832 3.170 ( 3.029 -1.003 1.174) 3.400 3.233 ( 3.039 0.904 -1.228) 3.400 3.261 ( -4.135 -0.094 5.052) 6.529 3.316 ( -1.348 0.023 3.359) 3.620 3.420 ( 10.154 -1.229 -1.091) 10.286 3.489 ( 1.669 -3.876 -5.589) 7.003 3.548 ( -2.711 -1.889 -1.631) 3.685 3.574 ( -2.504 -0.625 -1.701) 3.091 3.668 ( 5.182 -5.873 0.062) 7.832 3.710 ( 4.083 -4.774 -2.032) 6.602 3.859 ( -5.433 -7.538 0.392) 9.300 3.890 ( -10.935 -5.991 -2.447) 12.706 4.027 ( 3.032 -4.691 7.522) 9.369 4.095 ( -4.714 -8.206 3.567) 10.113 4.224 ( -0.066 -3.691 -7.916) 8.735 4.237 ( 0.257 -6.468 -8.878) 10.987 4.484 ( 10.489 -10.004 0.536) 14.505 4.547 ( 9.856 -1.562 -4.895) 11.115 4.680 ( 2.192 -17.184 2.499) 17.502 4.747 ( 1.678 -5.867 -3.832) 7.206 4.954 ( 0.214 0.982 4.139) 4.259 5.010 ( -0.514 4.476 -0.680) 4.556 5.121 ( -1.904 -4.132 4.415) 6.340 5.221 ( 0.762 -3.816 -1.744) 4.264 5.323 ( -2.370 -6.455 2.082) 7.185 5.381 ( -11.315 -3.974 2.433) 12.237 5.462 ( -3.351 -5.240 -2.217) 6.603 5.490 ( -2.820 -5.321 -9.487) 11.237 5.598 ( 0.919 -3.685 2.948) 4.807 5.666 ( -1.674 -1.107 -1.189) 2.333 5.735 ( -2.537 0.260 -4.354) 5.046 5.765 ( -7.754 0.330 -7.111) 10.526 5.938 ( 0.769 -6.295 9.860) 11.723 5.948 ( -0.076 -4.170 10.295) 11.108 6.185 ( 0.017 -7.172 -7.041) 10.051 6.193 ( 0.868 -7.347 -6.557) 9.885 6.370 ( 4.568 -9.578 -1.739) 10.753 6.397 ( 0.472 -6.393 -2.247) 6.793 6.506 ( -8.185 -4.564 0.107) 9.372 6.543 ( -7.025 -7.452 -2.190) 10.472 6.772 ( 0.120 5.931 8.282) 10.187 6.800 ( -0.474 4.373 6.973) 8.244 6.947 ( -1.118 2.700 2.320) 3.731 6.951 ( -1.576 6.067 1.219) 6.386 7.061 ( 0.160 0.890 -0.800) 1.207 7.094 ( 1.725 -1.026 -1.299) 2.391 7.155 ( 2.937 3.965 2.185) 5.396 7.210 ( -4.970 5.100 0.214) 7.124 7.363 ( 2.499 1.281 4.323) 5.155 7.407 ( -2.013 0.627 4.413) 4.890 7.481 ( 4.232 -0.611 -0.261) 4.283 7.552 ( -2.661 0.357 -6.192) 6.749 7.649 ( 5.788 -3.490 4.472) 8.104 7.712 ( 0.425 -2.672 0.511) 2.754 7.823 ( 1.539 2.924 -3.871) 5.089 7.847 ( 0.983 -0.704 -6.225) 6.342 8.025 ( -1.926 3.153 6.760) 7.704 8.027 ( -1.159 2.599 3.344) 4.391 8.125 ( 1.192 -0.541 -1.625) 2.087 8.160 ( -0.113 -0.047 -3.313) 3.315 8.244 ( 3.051 2.122 1.329) 3.947 8.273 ( 3.678 -0.684 0.631) 3.793 8.323 ( -2.669 -1.122 2.994) 4.165 8.395 ( -5.629 -1.730 3.327) 6.764 8.456 ( -0.146 -1.642 -3.706) 4.056 8.474 ( -2.176 0.103 -4.817) 5.287 8.500 ( -1.053 -0.657 -3.787) 3.986 8.556 ( -4.984 -3.348 -4.174) 7.313 8.716 ( 5.712 -2.645 1.148) 6.399 8.761 ( 8.067 -2.289 -2.712) 8.813 8.823 ( -3.152 -7.014 2.708) 8.152 8.861 ( 1.212 -5.658 -0.504) 5.808 9.016 ( 2.229 -5.714 1.218) 6.253 9.031 ( 0.032 -5.011 1.135) 5.138 9.081 ( 2.472 -4.366 -2.102) 5.440 9.105 ( -1.289 -7.638 -2.573) 8.162 9.233 ( 6.516 4.266 0.750) 7.824 9.276 ( 6.501 4.900 -1.827) 8.344 9.391 ( -5.942 4.880 2.322) 8.032 9.403 ( -5.202 3.819 2.053) 6.772 9.512 ( 6.608 -4.678 0.751) 8.131 9.616 ( 3.022 -2.831 -5.103) 6.572 9.683 ( -8.147 -2.977 2.940) 9.159 9.784 ( -9.293 -3.374 -4.510) 10.867 10.112 ( 0.867 4.002 7.142) 8.233 10.126 ( -0.476 4.913 7.123) 8.666 10.247 ( 3.392 5.209 -2.669) 6.765 10.285 ( 1.073 8.269 -6.158) 10.365 10.423 ( 0.967 -0.968 2.235) 2.621 10.447 ( -0.956 -0.973 1.656) 2.146 10.493 ( 1.349 -2.488 -2.234) 3.606 10.510 ( -0.063 -2.137 -2.823) 3.542 10.703 ( -0.181 1.248 5.383) 5.529 10.737 ( -2.804 -0.762 2.526) 3.850 10.816 ( -0.465 0.767 -3.162) 3.287 10.842 ( -2.873 0.067 -4.912) 5.691 10.985 ( 2.331 -1.413 5.962) 6.556 11.026 ( -0.232 -3.963 7.947) 8.884 11.132 ( 3.319 0.036 -1.072) 3.488 11.178 ( -0.841 1.025 -0.545) 1.433 11.196 ( 3.297 1.706 2.954) 4.744 11.271 ( -3.766 1.380 -0.932) 4.117 11.305 ( 1.085 -0.311 -2.976) 3.183 11.350 ( -2.336 -0.951 -5.202) 5.781 11.418 ( 4.165 -1.286 0.816) 4.435 11.468 ( 4.476 -0.868 -1.299) 4.741 11.486 ( 1.010 -2.537 -0.937) 2.887 11.559 ( -0.555 -3.110 -3.760) 4.911 11.872 ( 0.915 0.246 2.092) 2.297 11.924 ( 1.082 -3.036 -1.716) 3.651 11.969 ( -6.791 -1.203 2.982) 7.514 12.044 ( -9.036 -3.301 -3.197) 10.137 12.851 ( 5.110 1.938 7.537) 9.310 12.906 ( -0.089 1.606 7.287) 7.463 13.041 ( 3.923 2.927 -6.771) 8.355 13.090 ( -0.676 2.880 -6.656) 7.284 13.328 ( 1.553 0.370 2.215) 2.730 13.364 ( -0.843 -0.624 1.104) 1.523 13.371 ( 0.775 -0.222 -1.067) 1.337 13.398 ( -0.882 -0.438 -0.982) 1.391 13.928 ( 1.864 -1.265 2.988) 3.742 13.969 ( -1.376 2.700 2.319) 3.816 14.009 ( 2.150 -0.873 -2.988) 3.783 14.041 ( -0.269 3.097 -2.791) 4.178 14.932 ( 3.294 -6.345 1.526) 7.310 14.938 ( 4.498 0.742 0.471) 4.583 14.950 ( 5.363 -0.688 -0.376) 5.420 14.976 ( 1.205 -7.529 -1.801) 7.835 15.788 ( 2.077 1.382 0.556) 2.556 15.806 ( 1.350 0.930 -0.876) 1.858 15.873 ( -3.869 -2.585 0.341) 4.666 15.882 ( -5.190 -1.819 -0.392) 5.514 16.490 ( 3.354 2.835 4.035) 5.964 16.537 ( -0.295 1.733 3.100) 3.564 16.619 ( 3.065 5.215 -5.584) 8.232 16.651 ( 1.062 4.114 -4.675) 6.318 16.889 ( 0.813 3.738 5.578) 6.764 16.939 ( -2.635 2.035 6.471) 7.277 17.030 ( 1.467 3.086 -6.046) 6.945 17.086 ( -4.371 2.433 -5.658) 7.553 17.533 ( 1.814 8.537 6.434) 10.842 17.642 ( -6.077 2.428 9.403) 11.456 17.732 ( 5.886 2.480 -8.357) 10.518 17.889 ( -7.463 -2.128 -9.758) 12.468 18.342 ( 8.927 -2.077 7.728) 11.989 18.441 ( 4.195 -3.546 4.037) 6.816 18.595 ( -4.603 -4.870 0.075) 6.702 18.714 ( -11.495 -5.449 -5.667) 13.926 19.397 ( 3.624 9.428 3.043) 10.549 19.430 ( 1.983 9.264 2.580) 9.819 19.581 ( -4.729 7.522 -4.111) 9.790 19.624 ( -6.902 7.355 -5.198) 11.347 20.757 ( 9.796 3.945 4.840) 11.617 20.804 ( 8.534 4.175 3.116) 9.999 21.012 ( -5.680 0.576 0.020) 5.709 21.088 ( -11.848 0.865 -4.356) 12.653 22.645 ( 4.850 -0.681 3.618) 6.089 22.740 ( -0.365 -4.384 0.786) 4.469 22.779 ( 1.080 -4.914 -2.651) 5.687 22.866 ( -3.526 -7.841 -4.423) 9.668 23.559 ( 1.569 -1.426 1.035) 2.359 23.575 ( 3.321 -2.462 -0.107) 4.135 23.584 ( -0.452 -2.806 2.405) 3.723 23.638 ( -2.464 -4.067 -1.760) 5.071 ======================= Grid point 65 (28/30) ======================= q-point: ( 0.00 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.073 ( 0.000 16.851 10.510) 19.860 2.268 ( 0.000 9.788 -2.497) 10.101 2.295 ( 0.000 7.285 4.218) 8.417 2.357 ( 0.000 -2.231 2.384) 3.265 2.458 ( 0.000 6.117 -2.086) 6.462 2.495 ( 0.000 2.617 -2.340) 3.510 2.556 ( 0.000 -3.727 -6.373) 7.382 2.596 ( 0.000 -0.259 -7.619) 7.623 2.776 ( 0.000 3.909 4.559) 6.005 2.823 ( 0.000 -1.256 3.429) 3.652 2.842 ( 0.000 -1.122 -0.484) 1.222 2.872 ( 0.000 -3.692 -0.641) 3.747 3.051 ( 0.000 9.540 4.022) 10.353 3.112 ( 0.000 7.421 -0.724) 7.456 3.178 ( 0.000 10.940 3.738) 11.561 3.197 ( 0.000 -2.027 2.755) 3.420 3.220 ( 0.000 -5.602 2.954) 6.333 3.257 ( 0.000 1.687 -1.963) 2.588 3.261 ( 0.000 2.603 -3.424) 4.301 3.298 ( 0.000 -3.562 -2.414) 4.303 3.338 ( 0.000 3.237 6.073) 6.882 3.488 ( 0.000 0.195 7.515) 7.518 3.548 ( 0.000 -3.436 5.295) 6.312 3.559 ( 0.000 4.799 -3.461) 5.917 3.613 ( 0.000 -7.449 -0.721) 7.484 3.708 ( 0.000 -12.760 0.963) 12.796 3.734 ( 0.000 -5.869 -9.489) 11.157 3.794 ( 0.000 -18.657 0.448) 18.663 4.004 ( 0.000 5.051 2.680) 5.718 4.069 ( 0.000 4.182 5.375) 6.810 4.125 ( 0.000 1.786 -5.419) 5.706 4.151 ( 0.000 -0.370 3.670) 3.689 4.255 ( 0.000 23.336 0.190) 23.337 4.335 ( 0.000 10.794 -4.773) 11.802 4.647 ( 0.000 12.389 3.023) 12.753 4.721 ( 0.000 16.975 -3.277) 17.288 4.730 ( 0.000 -24.148 3.613) 24.416 4.791 ( 0.000 -25.667 -1.380) 25.704 5.031 ( 0.000 -26.151 4.553) 26.544 5.120 ( 0.000 -9.790 -6.947) 12.005 5.219 ( 0.000 -13.458 -1.917) 13.594 5.258 ( 0.000 -5.176 -0.509) 5.201 5.406 ( 0.000 -1.451 -17.350) 17.411 5.455 ( 0.000 -4.182 -17.432) 17.926 5.590 ( 0.000 -0.686 4.079) 4.136 5.636 ( 0.000 -4.467 2.009) 4.898 5.662 ( 0.000 -0.344 -1.570) 1.607 5.662 ( 0.000 -0.906 0.397) 0.989 6.088 ( 0.000 2.117 9.167) 9.408 6.129 ( 0.000 -1.004 7.787) 7.851 6.268 ( 0.000 3.968 -5.954) 7.155 6.326 ( 0.000 -0.769 -7.604) 7.642 6.475 ( 0.000 7.199 4.608) 8.548 6.531 ( 0.000 8.473 0.020) 8.473 6.572 ( 0.000 -1.795 7.115) 7.338 6.638 ( 0.000 -1.378 2.919) 3.228 6.923 ( 0.000 7.305 4.882) 8.786 7.010 ( 0.000 4.094 1.773) 4.461 7.012 ( 0.000 5.646 1.656) 5.884 7.075 ( 0.000 1.669 -2.543) 3.042 7.110 ( 0.000 3.726 1.270) 3.937 7.119 ( 0.000 -1.893 5.277) 5.606 7.188 ( 0.000 -0.963 1.425) 1.720 7.209 ( 0.000 -3.267 0.819) 3.368 7.276 ( 0.000 -4.534 -1.952) 4.936 7.301 ( 0.000 -9.187 -1.762) 9.354 7.359 ( 0.000 -0.645 -3.791) 3.846 7.381 ( 0.000 -4.806 -6.238) 7.875 7.611 ( 0.000 5.115 10.390) 11.581 7.714 ( 0.000 -5.155 11.104) 12.242 7.783 ( 0.000 7.653 -4.122) 8.692 7.927 ( 0.000 -6.346 -6.015) 8.743 8.017 ( 0.000 5.521 3.186) 6.374 8.095 ( 0.000 6.366 -3.598) 7.312 8.139 ( 0.000 -5.849 1.969) 6.171 8.170 ( 0.000 8.254 0.968) 8.311 8.189 ( 0.000 -4.865 -2.382) 5.417 8.327 ( 0.000 12.835 -9.434) 15.929 8.402 ( 0.000 -13.268 1.365) 13.338 8.429 ( 0.000 0.507 3.393) 3.430 8.451 ( 0.000 -1.434 4.449) 4.675 8.474 ( 0.000 1.589 0.596) 1.697 8.516 ( 0.000 -4.638 0.510) 4.666 8.549 ( 0.000 -5.389 -7.128) 8.935 8.579 ( 0.000 5.816 2.878) 6.489 8.638 ( 0.000 6.069 -1.358) 6.219 8.667 ( 0.000 1.473 2.793) 3.157 8.759 ( 0.000 -10.293 3.298) 10.808 8.791 ( 0.000 -3.509 -3.781) 5.158 8.801 ( 0.000 -6.886 2.028) 7.178 8.868 ( 0.000 -4.034 -5.033) 6.450 8.910 ( 0.000 -2.270 -4.994) 5.486 9.133 ( 0.000 1.952 1.542) 2.487 9.197 ( 0.000 2.193 -4.244) 4.777 9.201 ( 0.000 -4.465 2.215) 4.984 9.270 ( 0.000 -4.594 -3.579) 5.823 9.805 ( 0.000 9.226 4.150) 10.117 9.897 ( 0.000 7.473 -2.573) 7.904 9.967 ( 0.000 -6.363 3.205) 7.125 10.040 ( 0.000 -6.304 -2.381) 6.739 10.126 ( 0.000 4.350 6.189) 7.565 10.156 ( 0.000 0.787 4.922) 4.985 10.238 ( 0.000 3.198 -3.923) 5.061 10.256 ( 0.000 0.673 -3.909) 3.966 10.382 ( 0.000 2.266 1.431) 2.680 10.433 ( 0.000 -2.766 2.987) 4.071 10.464 ( 0.000 2.924 -4.701) 5.536 10.520 ( 0.000 -2.561 -4.236) 4.950 10.786 ( 0.000 0.942 4.758) 4.850 10.792 ( 0.000 0.663 6.038) 6.074 10.880 ( 0.000 0.771 -3.325) 3.413 10.886 ( 0.000 -0.161 -0.763) 0.780 11.016 ( 0.000 2.838 1.587) 3.251 11.018 ( 0.000 1.019 2.280) 2.498 11.041 ( 0.000 0.147 -2.569) 2.573 11.081 ( 0.000 1.699 3.066) 3.506 11.091 ( 0.000 -3.168 -0.215) 3.176 11.158 ( 0.000 -5.548 4.146) 6.926 11.182 ( 0.000 3.397 -1.498) 3.713 11.293 ( 0.000 -6.923 -1.765) 7.145 11.368 ( 0.000 2.480 1.034) 2.687 11.403 ( 0.000 1.570 -2.478) 2.933 11.437 ( 0.000 -3.153 -2.264) 3.882 11.438 ( 0.000 -1.466 -4.864) 5.080 12.026 ( 0.000 2.653 3.309) 4.241 12.104 ( 0.000 7.127 -3.202) 7.813 12.106 ( 0.000 -5.754 6.940) 9.015 12.275 ( 0.000 -10.138 -7.067) 12.359 12.744 ( 0.000 6.569 6.251) 9.068 12.844 ( 0.000 -3.772 7.559) 8.448 12.895 ( 0.000 8.963 -5.964) 10.766 13.018 ( 0.000 -3.730 -6.696) 7.665 13.335 ( 0.000 -0.407 1.074) 1.149 13.339 ( 0.000 -0.934 2.236) 2.424 13.353 ( 0.000 0.360 -0.478) 0.598 13.388 ( 0.000 -2.922 -1.696) 3.379 14.070 ( 0.000 13.404 0.832) 13.430 14.099 ( 0.000 14.429 -1.576) 14.515 14.281 ( 0.000 12.541 1.099) 12.590 14.297 ( 0.000 12.058 -0.304) 12.062 14.401 ( 0.000 -19.734 1.752) 19.812 14.447 ( 0.000 -19.611 -1.998) 19.713 14.492 ( 0.000 -8.987 0.578) 9.006 14.504 ( 0.000 -8.709 -0.349) 8.716 15.953 ( 0.000 1.764 1.869) 2.570 15.963 ( 0.000 0.357 0.421) 0.552 15.974 ( 0.000 1.468 -0.450) 1.535 15.998 ( 0.000 0.239 -1.733) 1.750 16.483 ( 0.000 3.995 3.017) 5.007 16.530 ( 0.000 -0.620 3.069) 3.131 16.558 ( 0.000 4.627 -3.017) 5.524 16.625 ( 0.000 -0.830 -4.902) 4.971 16.942 ( 0.000 1.429 7.445) 7.581 16.944 ( 0.000 1.472 6.190) 6.363 17.121 ( 0.000 1.475 -8.294) 8.424 17.127 ( 0.000 -1.219 -8.028) 8.121 17.700 ( 0.000 5.332 5.347) 7.551 17.801 ( 0.000 -5.069 6.859) 8.529 17.835 ( 0.000 7.832 -6.658) 10.279 17.978 ( 0.000 -7.694 -8.285) 11.307 18.239 ( 0.000 12.266 10.302) 16.018 18.452 ( 0.000 14.258 -7.553) 16.135 18.519 ( 0.000 -14.457 11.895) 18.721 18.769 ( 0.000 -16.464 -8.947) 18.738 19.500 ( 0.000 10.920 4.366) 11.760 19.612 ( 0.000 10.561 -4.721) 11.568 19.691 ( 0.000 -8.303 4.197) 9.303 19.797 ( 0.000 -8.025 -4.412) 9.158 20.753 ( 0.000 15.814 8.829) 18.111 20.962 ( 0.000 18.986 -7.945) 20.581 21.008 ( 0.000 -9.598 11.326) 14.846 21.289 ( 0.000 -13.909 -11.344) 17.948 22.582 ( 0.000 5.456 1.552) 5.672 22.621 ( 0.000 4.673 -1.558) 4.926 22.726 ( 0.000 -9.132 0.993) 9.186 22.742 ( 0.000 -7.704 -0.227) 7.707 23.475 ( 0.000 1.909 2.845) 3.426 23.522 ( 0.000 -2.944 3.017) 4.215 23.544 ( 0.000 2.147 -2.721) 3.466 23.598 ( 0.000 -3.452 -3.045) 4.603 ======================= Grid point 66 (29/30) ======================= q-point: ( 0.20 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.089 ( 2.267 15.061 9.591) 17.999 2.303 ( 3.972 8.338 -5.242) 10.620 2.319 ( -1.793 -2.906 3.864) 5.157 2.421 ( 5.907 5.305 -1.110) 8.017 2.496 ( 5.485 7.022 4.362) 9.921 2.530 ( 0.706 1.294 -3.136) 3.465 2.568 ( 3.703 4.398 -0.998) 5.835 2.681 ( 4.359 0.834 -5.492) 7.061 2.768 ( 0.968 1.855 5.965) 6.321 2.840 ( 1.111 -0.513 5.057) 5.203 2.872 ( 2.831 -0.856 -1.155) 3.175 2.956 ( 5.459 0.279 -3.204) 6.336 3.015 ( -0.686 3.764 2.475) 4.557 3.042 ( -1.783 0.083 1.135) 2.115 3.060 ( -4.196 3.826 -1.272) 5.819 3.197 ( -1.463 7.023 -2.613) 7.634 3.234 ( -3.221 3.844 1.575) 5.257 3.243 ( 0.523 3.571 1.506) 3.911 3.314 ( -0.308 5.637 -0.056) 5.646 3.350 ( -0.141 0.893 1.060) 1.393 3.403 ( 5.520 0.036 -0.251) 5.526 3.431 ( -5.381 -2.678 -1.525) 6.201 3.434 ( -2.652 -4.746 5.394) 7.658 3.521 ( -2.610 -0.920 3.229) 4.253 3.619 ( -3.657 -7.284 -2.222) 8.448 3.659 ( -2.154 -4.245 -6.134) 7.764 3.752 ( 0.398 -11.318 3.634) 11.894 3.769 ( -2.276 -15.887 1.154) 16.090 3.878 ( -4.516 4.440 5.480) 8.375 4.048 ( -5.595 -7.815 7.158) 11.984 4.090 ( 0.845 0.285 -9.025) 9.069 4.180 ( -0.585 -4.193 -4.060) 5.865 4.382 ( 6.740 11.222 5.521) 14.207 4.483 ( -1.692 7.195 -0.770) 7.432 4.538 ( 6.225 8.564 -0.579) 10.603 4.626 ( -1.682 9.682 -6.999) 12.065 4.885 ( 6.306 -10.835 2.614) 12.806 4.919 ( 7.260 -7.796 -1.245) 10.726 5.055 ( 0.578 -16.669 1.795) 16.775 5.137 ( 5.509 -14.120 -0.534) 15.166 5.184 ( -0.903 -4.376 -3.435) 5.636 5.256 ( 0.627 -6.460 0.563) 6.515 5.351 ( -2.419 -1.490 -10.711) 11.081 5.482 ( 0.273 -1.522 -15.354) 15.432 5.533 ( -2.478 -3.715 1.198) 4.623 5.633 ( 3.636 -1.476 -6.475) 7.571 5.713 ( 4.207 -3.422 5.033) 7.399 5.739 ( -0.992 -0.179 4.560) 4.670 5.985 ( -4.332 1.439 4.360) 6.312 6.060 ( -6.304 0.573 6.244) 8.891 6.155 ( -9.879 0.579 -7.398) 12.356 6.198 ( -8.843 2.382 -3.444) 9.784 6.388 ( -8.857 3.079 4.667) 10.474 6.488 ( -5.372 4.104 -3.308) 7.526 6.581 ( -5.587 -2.891 3.010) 6.974 6.622 ( -4.465 -3.425 -0.123) 5.628 6.854 ( -2.625 5.090 6.398) 8.587 6.929 ( -3.664 -0.628 7.189) 8.093 6.999 ( -1.708 5.061 -4.341) 6.883 7.039 ( -0.405 -0.923 4.342) 4.457 7.081 ( 0.824 0.956 0.937) 1.572 7.112 ( -2.593 0.551 0.546) 2.707 7.166 ( -1.257 3.198 -2.193) 4.076 7.288 ( 4.958 0.217 -6.272) 7.998 7.323 ( 2.086 -2.287 4.930) 5.821 7.342 ( 5.489 -3.097 6.556) 9.094 7.414 ( 3.042 -1.850 0.855) 3.661 7.502 ( 6.834 -1.300 -1.679) 7.157 7.600 ( 0.365 0.965 7.947) 8.014 7.647 ( -4.087 -1.250 6.504) 7.783 7.779 ( -0.009 2.180 -5.829) 6.223 7.852 ( -1.954 -0.988 -7.817) 8.118 8.065 ( 2.185 2.734 4.526) 5.722 8.131 ( -0.550 2.898 0.937) 3.095 8.160 ( -0.003 -2.147 1.985) 2.924 8.183 ( 3.732 1.901 -2.435) 4.845 8.230 ( 2.381 4.106 -0.281) 4.755 8.291 ( -3.668 6.978 -2.188) 8.182 8.365 ( -0.992 -1.351 0.531) 1.758 8.398 ( -1.084 -9.925 1.187) 10.055 8.418 ( -4.492 1.913 -0.299) 4.892 8.466 ( -2.719 -1.859 -3.409) 4.741 8.483 ( 0.006 -2.430 -1.787) 3.017 8.521 ( -3.320 -6.663 -3.036) 8.040 8.612 ( 2.829 3.415 -0.886) 4.522 8.669 ( 3.490 0.249 -2.649) 4.388 8.724 ( 3.463 0.442 0.064) 3.492 8.742 ( -0.392 -5.356 -0.749) 5.423 8.834 ( 6.210 -3.159 1.491) 7.125 8.893 ( 5.541 -2.003 0.965) 5.971 8.948 ( 3.645 -3.964 -2.179) 5.809 8.965 ( 5.026 -3.493 -2.739) 6.706 9.176 ( 4.571 3.672 1.959) 6.182 9.217 ( 4.389 2.465 -0.406) 5.050 9.279 ( 5.159 -4.253 -0.456) 6.701 9.301 ( 3.069 -4.225 -1.446) 5.418 9.707 ( -8.058 6.325 2.800) 10.619 9.784 ( -8.181 5.871 -1.765) 10.223 9.870 ( -9.655 -1.856 0.637) 9.853 9.921 ( -9.178 -4.552 -3.109) 10.706 10.152 ( 0.497 1.377 5.403) 5.598 10.181 ( 1.979 2.619 6.940) 7.677 10.229 ( 2.255 0.625 -0.015) 2.340 10.332 ( 3.804 3.028 -2.648) 5.536 10.399 ( 0.793 -0.001 1.265) 1.493 10.436 ( 0.297 -1.008 -0.630) 1.225 10.464 ( 0.150 0.713 -3.939) 4.006 10.501 ( -1.744 -1.020 -3.991) 4.473 10.756 ( -1.743 0.455 4.444) 4.795 10.783 ( -1.585 0.594 4.044) 4.383 10.836 ( -1.213 0.004 0.469) 1.301 10.881 ( -1.255 -0.493 -5.081) 5.257 10.979 ( -1.330 0.426 5.463) 5.639 10.988 ( -2.767 0.083 3.651) 4.582 11.066 ( 2.786 0.104 -1.667) 3.248 11.097 ( 1.808 -1.569 -2.437) 3.416 11.170 ( 4.949 1.460 3.827) 6.424 11.249 ( 4.353 -1.917 2.330) 5.296 11.297 ( 4.725 -0.269 -2.931) 5.567 11.308 ( 3.526 -1.823 -1.490) 4.239 11.374 ( 2.243 -0.455 0.769) 2.414 11.386 ( -1.037 0.137 -3.157) 3.326 11.416 ( -0.351 -0.038 -2.307) 2.334 11.447 ( 0.421 -3.419 -3.437) 4.867 11.961 ( -4.789 0.608 1.583) 5.080 12.009 ( -7.119 4.419 -1.773) 8.565 12.064 ( -4.533 -2.289 3.828) 6.360 12.164 ( -8.893 -5.577 -4.141) 11.284 12.796 ( 4.368 3.403 7.128) 9.026 12.885 ( 2.964 -0.572 7.446) 8.035 12.984 ( 6.037 3.399 -7.085) 9.909 13.068 ( 3.827 -1.363 -6.814) 7.933 13.326 ( -0.650 -0.379 2.033) 2.167 13.346 ( 0.394 -0.933 1.501) 1.811 13.357 ( 0.491 0.526 -0.675) 0.986 13.384 ( -0.108 -1.928 -1.529) 2.464 13.981 ( -5.173 6.961 1.623) 8.823 14.022 ( -3.645 7.282 -1.732) 8.325 14.105 ( -8.701 -2.105 1.407) 9.062 14.138 ( -7.104 -1.257 -1.287) 7.328 14.639 ( 14.546 -2.759 1.431) 14.875 14.677 ( 14.395 -4.786 -1.614) 15.255 14.693 ( 14.509 -4.011 0.796) 15.074 14.711 ( 14.239 -3.626 -0.530) 14.703 15.903 ( -4.166 2.244 0.815) 4.801 15.921 ( -4.668 0.867 -0.427) 4.767 15.936 ( -4.291 0.399 -0.026) 4.310 15.942 ( -3.280 0.329 -0.304) 3.311 16.490 ( 1.151 2.198 3.405) 4.213 16.549 ( 1.570 1.631 3.013) 3.769 16.605 ( 3.227 0.692 -3.821) 5.049 16.662 ( 3.075 1.182 -4.289) 5.408 16.912 ( -0.681 0.205 4.867) 4.918 16.982 ( 1.126 2.135 8.203) 8.551 17.062 ( -1.812 0.366 -7.426) 7.653 17.176 ( 0.899 1.251 -6.883) 7.053 17.650 ( -1.447 0.882 1.812) 2.481 17.737 ( -5.876 3.248 -5.264) 8.532 17.847 ( 1.133 0.493 6.780) 6.892 18.011 ( -1.463 1.143 -7.022) 7.264 18.218 ( 0.265 4.123 10.017) 10.836 18.398 ( -2.692 7.357 -0.980) 7.895 18.522 ( -1.230 -8.326 4.331) 9.465 18.705 ( -5.795 -13.387 -7.073) 16.212 19.516 ( 1.375 8.592 3.254) 9.290 19.590 ( -1.003 7.789 -0.952) 7.911 19.700 ( -0.357 -4.051 -0.041) 4.067 19.775 ( -1.736 -3.453 -3.966) 5.537 20.768 ( 1.565 10.526 6.929) 12.699 20.905 ( -2.748 10.573 0.571) 10.939 21.028 ( -0.164 -3.492 2.444) 4.265 21.213 ( -6.615 -9.680 -8.133) 14.269 22.612 ( 2.003 3.529 0.803) 4.136 22.637 ( 2.036 2.944 -1.522) 3.890 22.716 ( -0.843 -6.663 1.490) 6.880 22.748 ( 0.340 -6.585 -0.888) 6.653 23.496 ( 1.804 0.783 2.003) 2.806 23.530 ( 0.658 -2.012 2.525) 3.295 23.547 ( 0.281 1.147 -1.919) 2.253 23.597 ( -0.294 -2.818 -2.445) 3.742 ======================= Grid point 67 (30/30) ======================= q-point: ( 0.40 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 2.98e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.168 ( 4.948 9.529 9.358) 14.243 2.264 ( -3.720 0.847 8.551) 9.364 2.385 ( 3.389 6.948 -8.503) 11.492 2.450 ( -2.286 1.662 -6.441) 7.033 2.591 ( 4.520 7.029 1.885) 8.567 2.618 ( 2.037 4.082 3.556) 5.784 2.632 ( 3.496 7.219 -1.207) 8.111 2.705 ( -1.433 2.676 -0.963) 3.185 2.836 ( 4.445 1.140 9.022) 10.122 2.877 ( 1.177 -0.654 5.644) 5.802 2.953 ( 4.865 6.436 1.801) 8.267 2.980 ( 1.940 5.001 1.580) 5.592 3.019 ( 0.399 5.247 -1.842) 5.575 3.066 ( -0.417 1.274 -0.016) 1.340 3.094 ( -2.897 5.357 -5.700) 8.341 3.138 ( -3.211 5.003 -1.490) 6.129 3.186 ( 2.859 3.983 0.336) 4.914 3.225 ( 1.795 -1.706 -2.100) 3.247 3.257 ( -2.017 1.713 3.051) 4.039 3.333 ( -0.061 -1.074 -1.236) 1.639 3.355 ( -3.792 -1.656 4.175) 5.878 3.440 ( -1.234 -4.080 0.661) 4.313 3.470 ( 2.580 0.439 -3.842) 4.649 3.493 ( -0.719 -6.566 -2.304) 6.996 3.561 ( 0.245 -4.282 0.581) 4.328 3.593 ( 0.413 -4.317 -1.578) 4.615 3.689 ( -6.957 -12.247 -1.102) 14.128 3.699 ( -4.872 -9.923 -1.401) 11.143 3.883 ( 2.021 -4.021 8.885) 9.960 3.935 ( -3.765 -7.157 8.043) 11.405 4.114 ( 1.269 -3.927 -10.109) 10.919 4.146 ( -1.747 -3.899 -10.112) 10.977 4.367 ( -0.524 -0.358 7.582) 7.609 4.428 ( -3.132 -7.038 9.350) 12.114 4.603 ( 1.919 3.844 -10.210) 11.077 4.682 ( -2.981 -3.651 -10.647) 11.643 4.998 ( 8.156 5.397 4.996) 10.982 5.073 ( 0.179 -0.394 4.139) 4.161 5.130 ( 10.491 3.091 -5.488) 12.236 5.205 ( -0.029 -1.865 -2.322) 2.979 5.229 ( 4.139 2.644 4.257) 6.500 5.319 ( 3.122 -3.757 0.200) 4.889 5.398 ( 3.936 -2.498 -8.403) 9.610 5.468 ( -2.115 1.374 -10.762) 11.054 5.536 ( 4.103 -2.518 6.731) 8.276 5.626 ( -4.196 -1.882 7.342) 8.663 5.759 ( 3.864 2.526 -5.548) 7.218 5.801 ( 3.088 -1.584 -1.223) 3.680 5.892 ( -6.418 0.807 2.855) 7.070 5.910 ( -5.946 4.445 1.487) 7.571 5.983 ( -3.107 -7.467 -0.799) 8.127 6.058 ( -5.566 -7.832 -3.404) 10.194 6.207 ( -3.987 -3.813 2.297) 5.976 6.309 ( -9.767 -4.675 -0.285) 10.832 6.413 ( -7.526 -4.175 -10.618) 13.668 6.430 ( -8.137 -2.528 -7.996) 11.685 6.843 ( 0.333 2.513 9.608) 9.937 6.873 ( -2.512 -0.001 9.620) 9.943 7.000 ( 2.141 3.386 0.263) 4.015 7.038 ( 2.604 0.028 6.626) 7.120 7.059 ( -2.985 2.328 1.784) 4.185 7.093 ( -1.612 0.098 5.401) 5.638 7.246 ( 4.588 3.273 -2.237) 6.063 7.298 ( -1.486 3.828 1.520) 4.379 7.387 ( 2.789 0.718 0.657) 2.954 7.423 ( -0.101 -0.506 1.558) 1.641 7.442 ( 4.105 -1.745 5.606) 7.164 7.548 ( -4.853 -0.660 4.200) 6.452 7.617 ( 3.325 -0.611 2.624) 4.280 7.639 ( 1.015 -2.696 1.610) 3.301 7.834 ( 4.290 -0.112 -8.132) 9.195 7.866 ( 1.196 0.981 -9.922) 10.042 8.095 ( 2.273 1.613 2.746) 3.912 8.118 ( 0.007 4.610 0.363) 4.624 8.138 ( -1.838 -0.592 1.713) 2.581 8.193 ( -4.049 5.775 -1.931) 7.312 8.252 ( 1.215 0.860 2.015) 2.505 8.274 ( -0.159 0.464 0.602) 0.776 8.311 ( -1.227 -0.048 1.655) 2.061 8.342 ( -3.587 -2.200 2.456) 4.872 8.388 ( 1.030 -3.888 -4.086) 5.733 8.421 ( -1.377 -4.951 -4.112) 6.581 8.465 ( -1.122 -4.145 -2.904) 5.184 8.471 ( -1.073 -3.090 -4.100) 5.245 8.688 ( 2.979 0.195 1.847) 3.510 8.717 ( 0.017 -3.553 2.941) 4.612 8.770 ( 4.116 2.991 -6.513) 8.264 8.801 ( 1.768 -0.635 -4.571) 4.942 8.931 ( 2.504 -2.485 1.652) 3.896 8.955 ( -0.102 -2.081 2.970) 3.628 9.013 ( 2.807 -1.356 -3.258) 4.509 9.031 ( 1.003 -2.154 -5.062) 5.592 9.321 ( 8.202 3.907 3.932) 9.899 9.352 ( 7.300 2.891 1.670) 8.027 9.396 ( 4.951 -3.229 5.911) 8.359 9.402 ( 5.217 -2.301 3.976) 6.951 9.540 ( -6.025 3.692 -1.721) 7.273 9.619 ( -7.286 1.832 -1.744) 7.713 9.650 ( -8.541 0.441 -3.902) 9.400 9.719 ( -9.581 -3.644 -5.646) 11.702 10.160 ( 0.697 0.998 8.180) 8.270 10.185 ( -1.267 1.275 9.445) 9.614 10.312 ( 5.026 1.551 -2.486) 5.818 10.390 ( 1.254 2.091 -4.828) 5.409 10.406 ( -1.059 -0.205 0.303) 1.120 10.430 ( -0.655 -0.564 -0.822) 1.193 10.457 ( -0.817 -0.906 -1.625) 2.032 10.466 ( -0.822 -1.653 -3.009) 3.531 10.736 ( -0.025 1.734 3.967) 4.330 10.750 ( -1.271 1.325 3.814) 4.233 10.835 ( 0.759 0.554 -1.300) 1.604 10.858 ( -1.225 1.252 -4.817) 5.126 10.948 ( 0.884 -2.092 8.242) 8.549 10.980 ( -0.859 0.105 4.609) 4.690 11.112 ( 0.992 -1.970 -2.986) 3.712 11.118 ( 0.283 -3.411 -2.313) 4.131 11.238 ( 1.887 0.581 2.666) 3.318 11.258 ( -0.480 -1.656 1.127) 2.060 11.299 ( -0.411 1.321 -1.292) 1.893 11.339 ( -2.932 -0.954 -2.852) 4.200 11.426 ( 3.618 1.667 -0.375) 4.001 11.458 ( 1.134 -0.220 0.093) 1.159 11.463 ( 4.887 -0.301 -3.418) 5.971 11.496 ( 2.934 -3.042 -2.475) 4.898 11.884 ( -1.841 -0.478 0.202) 1.913 11.901 ( -1.237 1.844 -1.117) 2.485 11.947 ( -5.446 -1.885 0.306) 5.771 11.985 ( -7.164 -1.381 -2.448) 7.696 12.884 ( 3.420 1.056 8.317) 9.055 12.920 ( 0.034 0.068 8.522) 8.522 13.083 ( 3.255 1.124 -7.868) 8.589 13.117 ( 0.177 0.267 -7.683) 7.690 13.327 ( 0.855 -0.251 2.381) 2.542 13.346 ( -0.570 -0.754 2.137) 2.337 13.369 ( 0.895 -0.040 -1.389) 1.653 13.386 ( -0.249 -0.494 -1.225) 1.344 13.919 ( -0.382 0.749 3.251) 3.358 13.964 ( -4.195 -1.885 3.094) 5.543 14.007 ( 0.946 0.867 -3.464) 3.694 14.050 ( -2.542 -1.354 -3.299) 4.379 14.903 ( 9.381 1.865 0.858) 9.603 14.924 ( 8.179 0.768 -0.840) 8.258 14.943 ( 6.856 -1.232 0.251) 6.970 14.947 ( 6.263 -0.538 -0.092) 6.287 15.819 ( -2.501 1.223 0.242) 2.794 15.827 ( -2.419 1.123 -0.430) 2.701 15.842 ( -3.964 -0.735 0.529) 4.067 15.858 ( -4.319 -0.920 -0.703) 4.471 16.530 ( 2.321 1.030 5.107) 5.704 16.564 ( -0.595 0.843 5.626) 5.720 16.674 ( 3.335 0.559 -6.231) 7.090 16.710 ( 0.546 1.391 -5.763) 5.953 16.919 ( 1.404 0.257 4.940) 5.142 16.967 ( -2.527 1.100 7.526) 8.015 17.071 ( 2.855 1.457 -7.353) 8.021 17.149 ( -3.405 2.383 -6.826) 7.992 17.674 ( 2.358 4.292 1.025) 5.003 17.700 ( 3.915 2.272 -0.105) 4.527 17.804 ( -4.259 3.012 2.229) 5.673 17.879 ( -8.524 0.764 -2.751) 8.990 18.295 ( 5.492 -2.068 6.668) 8.883 18.376 ( -0.916 -0.549 5.825) 5.922 18.479 ( -0.742 -5.045 -3.411) 6.134 18.562 ( -7.029 -7.302 -4.844) 11.234 19.549 ( 1.842 4.722 3.362) 6.082 19.583 ( -0.709 4.850 3.951) 6.295 19.684 ( 0.492 2.478 -5.679) 6.216 19.730 ( -2.785 2.792 -5.710) 6.939 20.818 ( 3.285 2.123 6.614) 7.684 20.878 ( -1.207 2.268 6.812) 7.281 21.004 ( -0.448 -0.297 -4.726) 4.757 21.069 ( -6.107 -1.939 -5.278) 8.301 22.648 ( 1.782 0.923 1.820) 2.709 22.679 ( -0.388 -1.753 1.650) 2.439 22.709 ( 1.665 -1.755 -1.937) 3.099 22.744 ( -0.948 -4.118 -2.254) 4.789 23.534 ( 1.445 -0.724 0.855) 1.829 23.543 ( 0.367 -1.191 1.625) 2.048 23.556 ( 0.781 0.041 -0.868) 1.169 23.582 ( -1.196 -1.685 -1.315) 2.449 =================== 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 3/24300 10.0 1381.043 2017.352 885.728 0.000 0.000 -0.000 3/24300 20.0 229.989 339.115 204.077 0.000 0.000 -0.000 3/24300 30.0 87.247 128.673 78.345 0.000 0.000 -0.000 3/24300 40.0 46.522 67.471 40.772 0.000 0.000 -0.000 3/24300 50.0 29.323 42.049 25.211 0.000 0.000 -0.000 3/24300 60.0 20.461 29.153 17.372 0.000 0.000 -0.000 3/24300 70.0 15.296 21.715 12.880 0.000 0.000 -0.000 3/24300 80.0 12.019 17.025 10.066 0.000 0.000 -0.000 3/24300 90.0 9.806 13.870 8.180 0.000 0.000 -0.000 3/24300 100.0 8.236 11.638 6.850 0.000 0.000 -0.000 3/24300 110.0 7.079 9.994 5.873 0.000 0.000 -0.000 3/24300 120.0 6.198 8.742 5.131 0.000 0.000 -0.000 3/24300 130.0 5.508 7.763 4.552 0.000 0.000 -0.000 3/24300 140.0 4.956 6.980 4.089 0.000 0.000 -0.000 3/24300 150.0 4.506 6.340 3.711 0.000 0.000 -0.000 3/24300 160.0 4.132 5.809 3.398 0.000 0.000 -0.000 3/24300 170.0 3.818 5.362 3.134 0.000 0.000 -0.000 3/24300 180.0 3.549 4.981 2.909 0.000 0.000 -0.000 3/24300 190.0 3.317 4.651 2.716 0.000 0.000 -0.000 3/24300 200.0 3.115 4.365 2.547 0.000 0.000 -0.000 3/24300 210.0 2.938 4.112 2.399 0.000 0.000 -0.000 3/24300 220.0 2.780 3.889 2.268 0.000 0.000 -0.000 3/24300 230.0 2.640 3.690 2.151 0.000 0.000 -0.000 3/24300 240.0 2.513 3.510 2.046 0.000 0.000 -0.000 3/24300 250.0 2.399 3.349 1.951 0.000 0.000 -0.000 3/24300 260.0 2.296 3.202 1.865 0.000 0.000 -0.000 3/24300 270.0 2.201 3.068 1.787 0.000 0.000 -0.000 3/24300 280.0 2.114 2.945 1.715 0.000 0.000 -0.000 3/24300 290.0 2.034 2.832 1.649 0.000 0.000 -0.000 3/24300 300.0 1.961 2.728 1.588 0.000 0.000 -0.000 3/24300 310.0 1.892 2.632 1.532 0.000 0.000 -0.000 3/24300 320.0 1.829 2.542 1.480 0.000 0.000 -0.000 3/24300 330.0 1.769 2.458 1.431 0.000 0.000 -0.000 3/24300 340.0 1.714 2.380 1.385 0.000 0.000 -0.000 3/24300 350.0 1.662 2.307 1.343 0.000 0.000 -0.000 3/24300 360.0 1.613 2.239 1.303 0.000 0.000 -0.000 3/24300 370.0 1.568 2.174 1.265 0.000 0.000 -0.000 3/24300 380.0 1.524 2.114 1.230 0.000 0.000 -0.000 3/24300 390.0 1.483 2.056 1.196 0.000 0.000 -0.000 3/24300 400.0 1.445 2.002 1.165 0.000 0.000 -0.000 3/24300 410.0 1.408 1.951 1.135 0.000 0.000 -0.000 3/24300 420.0 1.373 1.902 1.107 0.000 0.000 -0.000 3/24300 430.0 1.340 1.856 1.080 0.000 0.000 -0.000 3/24300 440.0 1.309 1.812 1.054 0.000 0.000 -0.000 3/24300 450.0 1.279 1.770 1.029 0.000 0.000 -0.000 3/24300 460.0 1.250 1.730 1.006 0.000 0.000 -0.000 3/24300 470.0 1.223 1.692 0.984 0.000 0.000 -0.000 3/24300 480.0 1.197 1.655 0.963 0.000 0.000 -0.000 3/24300 490.0 1.172 1.620 0.942 0.000 0.000 -0.000 3/24300 500.0 1.148 1.587 0.923 0.000 0.000 -0.000 3/24300 510.0 1.125 1.555 0.904 0.000 0.000 -0.000 3/24300 520.0 1.103 1.524 0.886 0.000 0.000 -0.000 3/24300 530.0 1.081 1.494 0.869 0.000 0.000 -0.000 3/24300 540.0 1.061 1.466 0.853 0.000 0.000 -0.000 3/24300 550.0 1.041 1.438 0.837 0.000 0.000 -0.000 3/24300 560.0 1.022 1.412 0.821 0.000 0.000 -0.000 3/24300 570.0 1.004 1.387 0.807 0.000 0.000 -0.000 3/24300 580.0 0.987 1.362 0.792 0.000 0.000 -0.000 3/24300 590.0 0.970 1.339 0.779 0.000 0.000 -0.000 3/24300 600.0 0.953 1.316 0.765 0.000 0.000 -0.000 3/24300 610.0 0.937 1.294 0.752 0.000 0.000 -0.000 3/24300 620.0 0.922 1.272 0.740 0.000 0.000 -0.000 3/24300 630.0 0.907 1.252 0.728 0.000 0.000 -0.000 3/24300 640.0 0.893 1.232 0.717 0.000 0.000 -0.000 3/24300 650.0 0.879 1.213 0.705 0.000 0.000 -0.000 3/24300 660.0 0.865 1.194 0.694 0.000 0.000 -0.000 3/24300 670.0 0.852 1.176 0.684 0.000 0.000 -0.000 3/24300 680.0 0.840 1.158 0.674 0.000 0.000 -0.000 3/24300 690.0 0.827 1.141 0.664 0.000 0.000 -0.000 3/24300 700.0 0.815 1.125 0.654 0.000 0.000 -0.000 3/24300 710.0 0.804 1.109 0.645 0.000 0.000 -0.000 3/24300 720.0 0.793 1.093 0.636 0.000 0.000 -0.000 3/24300 730.0 0.782 1.078 0.627 0.000 0.000 -0.000 3/24300 740.0 0.771 1.063 0.618 0.000 0.000 -0.000 3/24300 750.0 0.761 1.049 0.610 0.000 0.000 -0.000 3/24300 760.0 0.751 1.035 0.602 0.000 0.000 -0.000 3/24300 770.0 0.741 1.021 0.594 0.000 0.000 -0.000 3/24300 780.0 0.731 1.008 0.586 0.000 0.000 -0.000 3/24300 790.0 0.722 0.995 0.579 0.000 0.000 -0.000 3/24300 800.0 0.713 0.982 0.571 0.000 0.000 -0.000 3/24300 810.0 0.704 0.970 0.564 0.000 0.000 -0.000 3/24300 820.0 0.695 0.958 0.557 0.000 0.000 -0.000 3/24300 830.0 0.687 0.946 0.550 0.000 0.000 -0.000 3/24300 840.0 0.679 0.935 0.544 0.000 0.000 -0.000 3/24300 850.0 0.671 0.924 0.537 0.000 0.000 -0.000 3/24300 860.0 0.663 0.913 0.531 0.000 0.000 -0.000 3/24300 870.0 0.655 0.902 0.525 0.000 0.000 -0.000 3/24300 880.0 0.648 0.892 0.519 0.000 0.000 -0.000 3/24300 890.0 0.640 0.882 0.513 0.000 0.000 -0.000 3/24300 900.0 0.633 0.872 0.507 0.000 0.000 -0.000 3/24300 910.0 0.626 0.862 0.502 0.000 0.000 -0.000 3/24300 920.0 0.619 0.853 0.496 0.000 0.000 -0.000 3/24300 930.0 0.613 0.844 0.491 0.000 0.000 -0.000 3/24300 940.0 0.606 0.835 0.485 0.000 0.000 -0.000 3/24300 950.0 0.600 0.826 0.480 0.000 0.000 -0.000 3/24300 960.0 0.593 0.817 0.475 0.000 0.000 -0.000 3/24300 970.0 0.587 0.809 0.470 0.000 0.000 -0.000 3/24300 980.0 0.581 0.800 0.466 0.000 0.000 -0.000 3/24300 990.0 0.575 0.792 0.461 0.000 0.000 -0.000 3/24300 1000.0 0.569 0.784 0.456 0.000 0.000 -0.000 3/24300 Thermal conductivity related properties were written into "kappa-m593.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 01:43:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|