----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 19:58:34]------------------------- 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: [2 1 2] Primitive matrix: [ 1. 0. -0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.996345422223043 0.000000000000000 0.000000000000000 b 0.000000000000000 14.708010769999998 0.000000000000000 c -4.430956727969781 0.000000000000000 10.214396082681615 Atomic positions (fractional): *1 Cs 0.21704939202158 0.89566313139447 0.43156021651060 132.905 *2 Cs 0.69584421756245 0.70336072523321 0.54485468193399 132.905 3 Cs 0.69584421756245 0.79663927476679 0.04485468193399 132.905 4 Cs 0.21704939202158 0.60433686860553 0.93156021651060 132.905 5 Cs 0.78295060797842 0.39566313139447 0.06843978348940 132.905 6 Cs 0.78295060797842 0.10433686860553 0.56843978348940 132.905 7 Cs 0.30415578243755 0.20336072523321 0.95514531806601 132.905 8 Cs 0.30415578243755 0.29663927476679 0.45514531806601 132.905 *9 As 0.52811673816276 0.49570120122015 0.32949582260570 74.922 *10 As 0.90780134034580 0.05864058833176 0.15503313830360 74.922 11 As 0.47188326183724 0.50429879877985 0.67050417739430 74.922 12 As 0.09219865965420 0.94135941166824 0.84496686169640 74.922 13 As 0.47188326183724 0.99570120122015 0.17050417739430 74.922 14 As 0.52811673816276 0.00429879877985 0.82949582260570 74.922 15 As 0.90780134034580 0.44135941166824 0.65503313830360 74.922 16 As 0.09219865965420 0.55864058833176 0.34496686169640 74.922 *17 Se 0.32782739799138 0.08988119528095 0.64837220393426 78.960 18 Se 0.32782739799138 0.41011880471905 0.14837220393426 78.960 *19 Se 0.27339765674492 0.10417543632281 0.24772846142223 78.960 *20 Se 0.80198089671784 0.17587111239699 0.25738853805365 78.960 21 Se 0.19801910328216 0.82412888760301 0.74261146194635 78.960 22 Se 0.80198089671784 0.32412888760301 0.75738853805365 78.960 23 Se 0.67217260200862 0.58988119528095 0.85162779606574 78.960 *24 Se 0.20144843747302 0.87959910780697 0.06709572913802 78.960 25 Se 0.19801910328216 0.67587111239699 0.24261146194635 78.960 26 Se 0.20144843747302 0.62040089219303 0.56709572913802 78.960 27 Se 0.79855156252698 0.12040089219303 0.93290427086198 78.960 28 Se 0.79855156252698 0.37959910780697 0.43290427086198 78.960 29 Se 0.72660234325508 0.89582456367719 0.75227153857777 78.960 30 Se 0.72660234325508 0.60417543632281 0.25227153857777 78.960 31 Se 0.67217260200862 0.91011880471905 0.35162779606574 78.960 32 Se 0.27339765674492 0.39582456367719 0.74772846142223 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.996345422223043 0.000000000000000 0.000000000000000 b 0.000000000000000 14.708010769999998 0.000000000000000 c -4.430956727969781 0.000000000000000 10.214396082681615 Atomic positions (fractional): *1 Cs 0.21704939202158 0.89566313139447 0.43156021651060 132.905 > 1 *2 Cs 0.69584421756245 0.70336072523321 0.54485468193399 132.905 > 2 3 Cs 0.69584421756245 0.79663927476679 0.04485468193399 132.905 > 3 4 Cs 0.21704939202158 0.60433686860553 0.93156021651060 132.905 > 4 5 Cs 0.78295060797842 0.39566313139447 0.06843978348940 132.905 > 5 6 Cs 0.78295060797842 0.10433686860553 0.56843978348940 132.905 > 6 7 Cs 0.30415578243755 0.20336072523321 0.95514531806601 132.905 > 7 8 Cs 0.30415578243755 0.29663927476679 0.45514531806601 132.905 > 8 *9 As 0.52811673816276 0.49570120122015 0.32949582260570 74.922 > 9 *10 As 0.90780134034580 0.05864058833176 0.15503313830360 74.922 > 10 11 As 0.47188326183724 0.50429879877985 0.67050417739430 74.922 > 11 12 As 0.09219865965420 0.94135941166824 0.84496686169640 74.922 > 12 13 As 0.47188326183724 0.99570120122015 0.17050417739430 74.922 > 13 14 As 0.52811673816276 0.00429879877985 0.82949582260570 74.922 > 14 15 As 0.90780134034580 0.44135941166824 0.65503313830360 74.922 > 15 16 As 0.09219865965420 0.55864058833176 0.34496686169640 74.922 > 16 *17 Se 0.32782739799138 0.08988119528095 0.64837220393426 78.960 > 17 18 Se 0.32782739799138 0.41011880471905 0.14837220393426 78.960 > 18 *19 Se 0.27339765674492 0.10417543632281 0.24772846142223 78.960 > 19 *20 Se 0.80198089671784 0.17587111239699 0.25738853805365 78.960 > 20 21 Se 0.19801910328216 0.82412888760301 0.74261146194635 78.960 > 21 22 Se 0.80198089671784 0.32412888760301 0.75738853805365 78.960 > 22 23 Se 0.67217260200862 0.58988119528095 0.85162779606574 78.960 > 23 *24 Se 0.20144843747302 0.87959910780697 0.06709572913802 78.960 > 24 25 Se 0.19801910328216 0.67587111239699 0.24261146194635 78.960 > 25 26 Se 0.20144843747302 0.62040089219303 0.56709572913802 78.960 > 26 27 Se 0.79855156252698 0.12040089219303 0.93290427086198 78.960 > 27 28 Se 0.79855156252698 0.37959910780697 0.43290427086198 78.960 > 28 29 Se 0.72660234325508 0.89582456367719 0.75227153857777 78.960 > 29 30 Se 0.72660234325508 0.60417543632281 0.25227153857777 78.960 > 30 31 Se 0.67217260200862 0.91011880471905 0.35162779606574 78.960 > 31 32 Se 0.27339765674492 0.39582456367719 0.74772846142223 78.960 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.992690844446086 0.000000000000000 0.000000000000000 b 0.000000000000000 14.708010769999998 0.000000000000000 c -8.861913455939561 0.000000000000000 20.428792165363230 Atomic positions (fractional): *1 Cs 0.10852469601079 0.89566313139447 0.21578010825530 132.905 > 1 2 Cs 0.60852469601079 0.89566313139447 0.21578010825530 132.905 > 1 3 Cs 0.10852469601079 0.89566313139447 0.71578010825530 132.905 > 1 4 Cs 0.60852469601079 0.89566313139447 0.71578010825530 132.905 > 1 *5 Cs 0.34792210878122 0.70336072523321 0.27242734096700 132.905 > 2 6 Cs 0.84792210878122 0.70336072523321 0.27242734096700 132.905 > 2 7 Cs 0.34792210878122 0.70336072523321 0.77242734096700 132.905 > 2 8 Cs 0.84792210878122 0.70336072523321 0.77242734096700 132.905 > 2 9 Cs 0.34792210878122 0.79663927476679 0.02242734096699 132.905 > 3 10 Cs 0.84792210878122 0.79663927476679 0.02242734096699 132.905 > 3 11 Cs 0.34792210878122 0.79663927476679 0.52242734096699 132.905 > 3 12 Cs 0.84792210878122 0.79663927476679 0.52242734096699 132.905 > 3 13 Cs 0.10852469601079 0.60433686860553 0.46578010825530 132.905 > 4 14 Cs 0.60852469601079 0.60433686860553 0.46578010825530 132.905 > 4 15 Cs 0.10852469601079 0.60433686860553 0.96578010825530 132.905 > 4 16 Cs 0.60852469601079 0.60433686860553 0.96578010825530 132.905 > 4 17 Cs 0.39147530398921 0.39566313139447 0.03421989174470 132.905 > 5 18 Cs 0.89147530398921 0.39566313139447 0.03421989174470 132.905 > 5 19 Cs 0.39147530398921 0.39566313139447 0.53421989174470 132.905 > 5 20 Cs 0.89147530398921 0.39566313139447 0.53421989174470 132.905 > 5 21 Cs 0.39147530398921 0.10433686860553 0.28421989174470 132.905 > 6 22 Cs 0.89147530398921 0.10433686860553 0.28421989174470 132.905 > 6 23 Cs 0.39147530398921 0.10433686860553 0.78421989174470 132.905 > 6 24 Cs 0.89147530398921 0.10433686860553 0.78421989174470 132.905 > 6 25 Cs 0.15207789121878 0.20336072523321 0.47757265903300 132.905 > 7 26 Cs 0.65207789121878 0.20336072523321 0.47757265903300 132.905 > 7 27 Cs 0.15207789121878 0.20336072523321 0.97757265903300 132.905 > 7 28 Cs 0.65207789121878 0.20336072523321 0.97757265903300 132.905 > 7 29 Cs 0.15207789121878 0.29663927476679 0.22757265903300 132.905 > 8 30 Cs 0.65207789121878 0.29663927476679 0.22757265903300 132.905 > 8 31 Cs 0.15207789121878 0.29663927476679 0.72757265903300 132.905 > 8 32 Cs 0.65207789121878 0.29663927476679 0.72757265903300 132.905 > 8 *33 As 0.26405836908138 0.49570120122015 0.16474791130285 74.922 > 9 34 As 0.76405836908138 0.49570120122015 0.16474791130285 74.922 > 9 35 As 0.26405836908138 0.49570120122015 0.66474791130285 74.922 > 9 36 As 0.76405836908138 0.49570120122015 0.66474791130285 74.922 > 9 *37 As 0.45390067017290 0.05864058833176 0.07751656915180 74.922 > 10 38 As 0.95390067017290 0.05864058833176 0.07751656915180 74.922 > 10 39 As 0.45390067017290 0.05864058833176 0.57751656915180 74.922 > 10 40 As 0.95390067017290 0.05864058833176 0.57751656915180 74.922 > 10 41 As 0.23594163091862 0.50429879877985 0.33525208869715 74.922 > 11 42 As 0.73594163091862 0.50429879877985 0.33525208869715 74.922 > 11 43 As 0.23594163091862 0.50429879877985 0.83525208869715 74.922 > 11 44 As 0.73594163091862 0.50429879877985 0.83525208869715 74.922 > 11 45 As 0.04609932982710 0.94135941166824 0.42248343084820 74.922 > 12 46 As 0.54609932982710 0.94135941166824 0.42248343084820 74.922 > 12 47 As 0.04609932982710 0.94135941166824 0.92248343084820 74.922 > 12 48 As 0.54609932982710 0.94135941166824 0.92248343084820 74.922 > 12 49 As 0.23594163091862 0.99570120122015 0.08525208869715 74.922 > 13 50 As 0.73594163091862 0.99570120122015 0.08525208869715 74.922 > 13 51 As 0.23594163091862 0.99570120122015 0.58525208869715 74.922 > 13 52 As 0.73594163091862 0.99570120122015 0.58525208869715 74.922 > 13 53 As 0.26405836908138 0.00429879877985 0.41474791130285 74.922 > 14 54 As 0.76405836908138 0.00429879877985 0.41474791130285 74.922 > 14 55 As 0.26405836908138 0.00429879877985 0.91474791130285 74.922 > 14 56 As 0.76405836908138 0.00429879877985 0.91474791130285 74.922 > 14 57 As 0.45390067017290 0.44135941166824 0.32751656915180 74.922 > 15 58 As 0.95390067017290 0.44135941166824 0.32751656915180 74.922 > 15 59 As 0.45390067017290 0.44135941166824 0.82751656915180 74.922 > 15 60 As 0.95390067017290 0.44135941166824 0.82751656915180 74.922 > 15 61 As 0.04609932982710 0.55864058833176 0.17248343084820 74.922 > 16 62 As 0.54609932982710 0.55864058833176 0.17248343084820 74.922 > 16 63 As 0.04609932982710 0.55864058833176 0.67248343084820 74.922 > 16 64 As 0.54609932982710 0.55864058833176 0.67248343084820 74.922 > 16 *65 Se 0.16391369899569 0.08988119528095 0.32418610196713 78.960 > 17 66 Se 0.66391369899569 0.08988119528095 0.32418610196713 78.960 > 17 67 Se 0.16391369899569 0.08988119528095 0.82418610196713 78.960 > 17 68 Se 0.66391369899569 0.08988119528095 0.82418610196713 78.960 > 17 69 Se 0.16391369899569 0.41011880471905 0.07418610196713 78.960 > 18 70 Se 0.66391369899569 0.41011880471905 0.07418610196713 78.960 > 18 71 Se 0.16391369899569 0.41011880471905 0.57418610196713 78.960 > 18 72 Se 0.66391369899569 0.41011880471905 0.57418610196713 78.960 > 18 *73 Se 0.13669882837246 0.10417543632281 0.12386423071112 78.960 > 19 74 Se 0.63669882837246 0.10417543632281 0.12386423071112 78.960 > 19 75 Se 0.13669882837246 0.10417543632281 0.62386423071111 78.960 > 19 76 Se 0.63669882837246 0.10417543632281 0.62386423071111 78.960 > 19 *77 Se 0.40099044835892 0.17587111239699 0.12869426902682 78.960 > 20 78 Se 0.90099044835892 0.17587111239699 0.12869426902682 78.960 > 20 79 Se 0.40099044835892 0.17587111239699 0.62869426902682 78.960 > 20 80 Se 0.90099044835892 0.17587111239699 0.62869426902682 78.960 > 20 81 Se 0.09900955164108 0.82412888760301 0.37130573097318 78.960 > 21 82 Se 0.59900955164108 0.82412888760301 0.37130573097318 78.960 > 21 83 Se 0.09900955164108 0.82412888760301 0.87130573097318 78.960 > 21 84 Se 0.59900955164108 0.82412888760301 0.87130573097318 78.960 > 21 85 Se 0.40099044835892 0.32412888760301 0.37869426902682 78.960 > 22 86 Se 0.90099044835892 0.32412888760301 0.37869426902682 78.960 > 22 87 Se 0.40099044835892 0.32412888760301 0.87869426902682 78.960 > 22 88 Se 0.90099044835892 0.32412888760301 0.87869426902682 78.960 > 22 89 Se 0.33608630100431 0.58988119528095 0.42581389803287 78.960 > 23 90 Se 0.83608630100431 0.58988119528095 0.42581389803287 78.960 > 23 91 Se 0.33608630100431 0.58988119528095 0.92581389803287 78.960 > 23 92 Se 0.83608630100431 0.58988119528095 0.92581389803287 78.960 > 23 *93 Se 0.10072421873651 0.87959910780697 0.03354786456901 78.960 > 24 94 Se 0.60072421873651 0.87959910780697 0.03354786456901 78.960 > 24 95 Se 0.10072421873651 0.87959910780697 0.53354786456901 78.960 > 24 96 Se 0.60072421873651 0.87959910780697 0.53354786456901 78.960 > 24 97 Se 0.09900955164108 0.67587111239699 0.12130573097318 78.960 > 25 98 Se 0.59900955164108 0.67587111239699 0.12130573097318 78.960 > 25 99 Se 0.09900955164108 0.67587111239699 0.62130573097318 78.960 > 25 100 Se 0.59900955164108 0.67587111239699 0.62130573097318 78.960 > 25 101 Se 0.10072421873651 0.62040089219303 0.28354786456901 78.960 > 26 102 Se 0.60072421873651 0.62040089219303 0.28354786456901 78.960 > 26 103 Se 0.10072421873651 0.62040089219303 0.78354786456901 78.960 > 26 104 Se 0.60072421873651 0.62040089219303 0.78354786456901 78.960 > 26 105 Se 0.39927578126349 0.12040089219303 0.46645213543099 78.960 > 27 106 Se 0.89927578126349 0.12040089219303 0.46645213543099 78.960 > 27 107 Se 0.39927578126349 0.12040089219303 0.96645213543099 78.960 > 27 108 Se 0.89927578126349 0.12040089219303 0.96645213543099 78.960 > 27 109 Se 0.39927578126349 0.37959910780697 0.21645213543099 78.960 > 28 110 Se 0.89927578126349 0.37959910780697 0.21645213543099 78.960 > 28 111 Se 0.39927578126349 0.37959910780697 0.71645213543099 78.960 > 28 112 Se 0.89927578126349 0.37959910780697 0.71645213543099 78.960 > 28 113 Se 0.36330117162754 0.89582456367719 0.37613576928888 78.960 > 29 114 Se 0.86330117162754 0.89582456367719 0.37613576928888 78.960 > 29 115 Se 0.36330117162754 0.89582456367719 0.87613576928888 78.960 > 29 116 Se 0.86330117162754 0.89582456367719 0.87613576928888 78.960 > 29 117 Se 0.36330117162754 0.60417543632281 0.12613576928889 78.960 > 30 118 Se 0.86330117162754 0.60417543632281 0.12613576928889 78.960 > 30 119 Se 0.36330117162754 0.60417543632281 0.62613576928889 78.960 > 30 120 Se 0.86330117162754 0.60417543632281 0.62613576928889 78.960 > 30 121 Se 0.33608630100431 0.91011880471905 0.17581389803287 78.960 > 31 122 Se 0.83608630100431 0.91011880471905 0.17581389803287 78.960 > 31 123 Se 0.33608630100431 0.91011880471905 0.67581389803287 78.960 > 31 124 Se 0.83608630100431 0.91011880471905 0.67581389803287 78.960 > 31 125 Se 0.13669882837246 0.39582456367719 0.37386423071112 78.960 > 32 126 Se 0.63669882837246 0.39582456367719 0.37386423071112 78.960 > 32 127 Se 0.13669882837246 0.39582456367719 0.87386423071112 78.960 > 32 128 Se 0.63669882837246 0.39582456367719 0.87386423071112 78.960 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.4736862 0.0000000 0.2812033 0.0000000 5.4388140 0.0000000 0.2811965 0.0000000 5.9155480 -------------------------- Born effective charges -------------------------- 1 Cs 1.4042395 0.1235404 -0.0528955 -0.0605610 1.2397149 0.0772200 -0.0718284 -0.0668971 1.6922682 2 Cs 1.4448116 0.0115573 -0.0328642 0.1450505 1.6200693 0.2366428 0.0411195 0.0773687 1.3288052 3 Cs 1.4448116 -0.0115573 -0.0328642 -0.1450505 1.6200693 -0.2366428 0.0411195 -0.0773687 1.3288052 4 Cs 1.4042395 -0.1235404 -0.0528955 0.0605610 1.2397149 -0.0772200 -0.0718284 0.0668971 1.6922682 5 Cs 1.4042395 -0.1235404 -0.0528955 0.0605610 1.2397149 -0.0772200 -0.0718284 0.0668971 1.6922682 6 Cs 1.4042395 0.1235404 -0.0528955 -0.0605610 1.2397149 0.0772200 -0.0718284 -0.0668971 1.6922682 7 Cs 1.4448116 -0.0115573 -0.0328642 -0.1450505 1.6200693 -0.2366428 0.0411195 -0.0773687 1.3288052 8 Cs 1.4448116 0.0115573 -0.0328642 0.1450505 1.6200693 0.2366428 0.0411195 0.0773687 1.3288052 9 As 2.3133210 -0.3455103 0.9181470 -0.2099858 1.9298439 -0.1289975 1.0286171 -0.3766559 1.3129854 10 As 3.2214270 -0.3759401 0.0517315 -0.5244346 0.0904928 0.2397865 -0.2051795 0.2916549 2.0289277 11 As 2.3133210 -0.3455103 0.9181470 -0.2099858 1.9298439 -0.1289975 1.0286171 -0.3766559 1.3129854 12 As 3.2214270 -0.3759401 0.0517315 -0.5244346 0.0904928 0.2397865 -0.2051795 0.2916549 2.0289277 13 As 2.3133210 0.3455103 0.9181470 0.2099858 1.9298439 0.1289975 1.0286171 0.3766559 1.3129854 14 As 2.3133210 0.3455103 0.9181470 0.2099858 1.9298439 0.1289975 1.0286171 0.3766559 1.3129854 15 As 3.2214270 0.3759401 0.0517315 0.5244346 0.0904928 -0.2397865 -0.2051795 -0.2916549 2.0289277 16 As 3.2214270 0.3759401 0.0517315 0.5244346 0.0904928 -0.2397865 -0.2051795 -0.2916549 2.0289277 17 Se -1.4547607 0.3019244 -0.5409098 0.1239967 -1.4084863 0.6305870 -0.3209591 0.7390545 -2.0311819 18 Se -1.4547607 -0.3019244 -0.5409098 -0.1239967 -1.4084863 -0.6305870 -0.3209591 -0.7390545 -2.0311819 19 Se -2.6398273 0.1148859 -0.5800291 0.4238011 -0.8992412 -0.1825369 -0.3880242 -0.2925728 -1.0551474 20 Se -3.0688137 0.2860980 0.3651064 0.0753073 -1.6011896 -0.3525262 0.2075640 -0.6756620 -1.4512730 21 Se -3.0688137 0.2860980 0.3651064 0.0753073 -1.6011896 -0.3525262 0.2075640 -0.6756620 -1.4512730 22 Se -3.0688137 -0.2860980 0.3651064 -0.0753073 -1.6011896 0.3525262 0.2075640 0.6756620 -1.4512730 23 Se -1.4547607 -0.3019244 -0.5409098 -0.1239967 -1.4084863 -0.6305870 -0.3209591 -0.7390545 -2.0311819 24 Se -1.2203974 -0.7130790 -0.1282862 -0.3366135 -0.9712038 -0.4297203 -0.2913093 -0.2953029 -1.8253844 25 Se -3.0688137 -0.2860980 0.3651064 -0.0753073 -1.6011896 0.3525262 0.2075640 0.6756620 -1.4512730 26 Se -1.2203974 0.7130790 -0.1282862 0.3366135 -0.9712038 0.4297203 -0.2913093 0.2953029 -1.8253844 27 Se -1.2203974 -0.7130790 -0.1282862 -0.3366135 -0.9712038 -0.4297203 -0.2913093 -0.2953029 -1.8253844 28 Se -1.2203974 0.7130790 -0.1282862 0.3366135 -0.9712038 0.4297203 -0.2913093 0.2953029 -1.8253844 29 Se -2.6398273 0.1148859 -0.5800291 0.4238011 -0.8992412 -0.1825369 -0.3880242 -0.2925728 -1.0551474 30 Se -2.6398273 -0.1148859 -0.5800291 -0.4238011 -0.8992412 0.1825369 -0.3880242 0.2925728 -1.0551474 31 Se -1.4547607 0.3019244 -0.5409098 0.1239967 -1.4084863 0.6305870 -0.3209591 0.7390545 -2.0311819 32 Se -2.6398273 -0.1148859 -0.5800291 -0.4238011 -0.8992412 0.1825369 -0.3880242 0.2925728 -1.0551474 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4752 Number of blocks in projector: 4752 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: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (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: 1024 / 1024 (2) Block: 250 / 524 (2) 234 eigenvectors found. (2) Block: 524 / 524 (2) 262 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 508 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: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 239 eigenvectors found. (2) Block: 524 / 524 (2) 265 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 513 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (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: 1024 / 1024 (2) Block: 250 / 524 (2) 234 eigenvectors found. (2) Block: 524 / 524 (2) 262 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 243 eigenvectors found. (2) Block: 560 / 560 (2) 52 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 52 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 52 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4752, 4681), data: False |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 16), data: (560, 24) @ (24, 16) |-- (60, 52), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 16), data: (560, 24) @ (24, 16) |-- (60, 52), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 15), data: (560, 23) @ (23, 15) |-- (60, 52), data: True |-- (250, 243), data: True |-- (250, 242), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 12), data: (524, 28) @ (28, 12) |-- (274, 262), data: True |-- (250, 234), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (1024, 1009), data: False |-- (1024, 11), data: (1024, 26) @ (26, 11) |-- (524, 513), data: False |-- (524, 9), data: (524, 20) @ (20, 9) |-- (274, 265), data: True |-- (250, 239), data: True |-- (500, 485), data: False |-- (500, 13), data: (500, 28) @ (28, 13) |-- (250, 237), data: True |-- (250, 235), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 12), data: (524, 28) @ (28, 12) |-- (274, 262), data: True |-- (250, 234), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 960 - Time: 1.309 Solver_block: 200 / 960 - Time: 1.137 Solver_block: 300 / 960 - Time: 1.154 Solver_block: 400 / 960 - Time: 1.127 Solver_block: 500 / 960 - Time: 1.121 Solver_block: 600 / 960 - Time: 1.132 Solver_block: 700 / 960 - Time: 1.142 Solver_block: 800 / 960 - Time: 1.130 Solver_block: 900 / 960 - Time: 1.120 Solver_block: 960 / 960 - Time: 0.792 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 11.502 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4752 Number of blocks in projector: 4752 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: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (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: 1024 / 1024 (2) Block: 250 / 524 (2) 234 eigenvectors found. (2) Block: 524 / 524 (2) 262 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 508 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: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (2) Block: 250 / 500 (2) 235 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 1024 / 1024 (2) Block: 250 / 524 (2) 239 eigenvectors found. (2) Block: 524 / 524 (2) 265 eigenvectors found. (2) Complementary block size: 20 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 513 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1024 Use submatrix version of eigh solver. (1) Block: 500 / 1024 (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: 1024 / 1024 (2) Block: 250 / 524 (2) 234 eigenvectors found. (2) Block: 524 / 524 (2) 262 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 508 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 243 eigenvectors found. (2) Block: 560 / 560 (2) 52 eigenvectors found. (2) Complementary block size: 23 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 52 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 242 eigenvectors found. (2) Block: 500 / 560 (2) 242 eigenvectors found. (2) Block: 560 / 560 (2) 52 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 552 eigenvectors found. (1) Complementary block size: 7 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4752, 4681), data: False |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 16), data: (560, 24) @ (24, 16) |-- (60, 52), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 16), data: (560, 24) @ (24, 16) |-- (60, 52), data: True |-- (250, 242), data: True |-- (250, 242), data: True |-- (560, 552), data: False |-- (560, 552), data: False |-- (560, 15), data: (560, 23) @ (23, 15) |-- (60, 52), data: True |-- (250, 243), data: True |-- (250, 242), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 12), data: (524, 28) @ (28, 12) |-- (274, 262), data: True |-- (250, 234), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (1024, 1009), data: False |-- (1024, 11), data: (1024, 26) @ (26, 11) |-- (524, 513), data: False |-- (524, 9), data: (524, 20) @ (20, 9) |-- (274, 265), data: True |-- (250, 239), data: True |-- (500, 485), data: False |-- (500, 13), data: (500, 28) @ (28, 13) |-- (250, 237), data: True |-- (250, 235), data: True |-- (1024, 1008), data: False |-- (1024, 16), data: (1024, 32) @ (32, 16) |-- (524, 508), data: False |-- (524, 12), data: (524, 28) @ (28, 12) |-- (274, 262), data: True |-- (250, 234), 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 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 19:59:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:59:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 2] Primitive matrix: [ 1. 0. -0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.996345422223043 0.000000000000000 0.000000000000000 b 0.000000000000000 14.708010769999998 0.000000000000000 c -4.430956727969781 0.000000000000000 10.214396082681615 Atomic positions (fractional): 1 Cs 0.21704939202158 0.89566313139447 0.43156021651060 132.905 2 Cs 0.69584421756245 0.70336072523321 0.54485468193399 132.905 3 Cs 0.69584421756245 0.79663927476679 0.04485468193399 132.905 4 Cs 0.21704939202158 0.60433686860553 0.93156021651060 132.905 5 Cs 0.78295060797842 0.39566313139447 0.06843978348940 132.905 6 Cs 0.78295060797842 0.10433686860553 0.56843978348940 132.905 7 Cs 0.30415578243755 0.20336072523321 0.95514531806601 132.905 8 Cs 0.30415578243755 0.29663927476679 0.45514531806601 132.905 9 As 0.52811673816276 0.49570120122015 0.32949582260570 74.922 10 As 0.90780134034580 0.05864058833176 0.15503313830360 74.922 11 As 0.47188326183724 0.50429879877985 0.67050417739430 74.922 12 As 0.09219865965420 0.94135941166824 0.84496686169640 74.922 13 As 0.47188326183724 0.99570120122015 0.17050417739430 74.922 14 As 0.52811673816276 0.00429879877985 0.82949582260570 74.922 15 As 0.90780134034580 0.44135941166824 0.65503313830360 74.922 16 As 0.09219865965420 0.55864058833176 0.34496686169640 74.922 17 Se 0.32782739799138 0.08988119528095 0.64837220393426 78.960 18 Se 0.32782739799138 0.41011880471905 0.14837220393426 78.960 19 Se 0.27339765674492 0.10417543632281 0.24772846142223 78.960 20 Se 0.80198089671784 0.17587111239699 0.25738853805365 78.960 21 Se 0.19801910328216 0.82412888760301 0.74261146194635 78.960 22 Se 0.80198089671784 0.32412888760301 0.75738853805365 78.960 23 Se 0.67217260200862 0.58988119528095 0.85162779606574 78.960 24 Se 0.20144843747302 0.87959910780697 0.06709572913802 78.960 25 Se 0.19801910328216 0.67587111239699 0.24261146194635 78.960 26 Se 0.20144843747302 0.62040089219303 0.56709572913802 78.960 27 Se 0.79855156252698 0.12040089219303 0.93290427086198 78.960 28 Se 0.79855156252698 0.37959910780697 0.43290427086198 78.960 29 Se 0.72660234325508 0.89582456367719 0.75227153857777 78.960 30 Se 0.72660234325508 0.60417543632281 0.25227153857777 78.960 31 Se 0.67217260200862 0.91011880471905 0.35162779606574 78.960 32 Se 0.27339765674492 0.39582456367719 0.74772846142223 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.992690844446086 0.000000000000000 0.000000000000000 b 0.000000000000000 14.708010769999998 0.000000000000000 c -8.861913455939561 0.000000000000000 20.428792165363230 Atomic positions (fractional): 1 Cs 0.10852469601079 0.89566313139447 0.21578010825530 132.905 > 1 2 Cs 0.60852469601079 0.89566313139447 0.21578010825530 132.905 > 1 3 Cs 0.10852469601079 0.89566313139447 0.71578010825530 132.905 > 1 4 Cs 0.60852469601079 0.89566313139447 0.71578010825530 132.905 > 1 5 Cs 0.34792210878122 0.70336072523321 0.27242734096700 132.905 > 5 6 Cs 0.84792210878122 0.70336072523321 0.27242734096700 132.905 > 5 7 Cs 0.34792210878122 0.70336072523321 0.77242734096700 132.905 > 5 8 Cs 0.84792210878122 0.70336072523321 0.77242734096700 132.905 > 5 9 Cs 0.34792210878122 0.79663927476679 0.02242734096699 132.905 > 9 10 Cs 0.84792210878122 0.79663927476679 0.02242734096699 132.905 > 9 11 Cs 0.34792210878122 0.79663927476679 0.52242734096699 132.905 > 9 12 Cs 0.84792210878122 0.79663927476679 0.52242734096699 132.905 > 9 13 Cs 0.10852469601079 0.60433686860553 0.46578010825530 132.905 > 13 14 Cs 0.60852469601079 0.60433686860553 0.46578010825530 132.905 > 13 15 Cs 0.10852469601079 0.60433686860553 0.96578010825530 132.905 > 13 16 Cs 0.60852469601079 0.60433686860553 0.96578010825530 132.905 > 13 17 Cs 0.39147530398921 0.39566313139447 0.03421989174470 132.905 > 17 18 Cs 0.89147530398921 0.39566313139447 0.03421989174470 132.905 > 17 19 Cs 0.39147530398921 0.39566313139447 0.53421989174470 132.905 > 17 20 Cs 0.89147530398921 0.39566313139447 0.53421989174470 132.905 > 17 21 Cs 0.39147530398921 0.10433686860553 0.28421989174470 132.905 > 21 22 Cs 0.89147530398921 0.10433686860553 0.28421989174470 132.905 > 21 23 Cs 0.39147530398921 0.10433686860553 0.78421989174470 132.905 > 21 24 Cs 0.89147530398921 0.10433686860553 0.78421989174470 132.905 > 21 25 Cs 0.15207789121878 0.20336072523321 0.47757265903300 132.905 > 25 26 Cs 0.65207789121878 0.20336072523321 0.47757265903300 132.905 > 25 27 Cs 0.15207789121878 0.20336072523321 0.97757265903300 132.905 > 25 28 Cs 0.65207789121878 0.20336072523321 0.97757265903300 132.905 > 25 29 Cs 0.15207789121878 0.29663927476679 0.22757265903300 132.905 > 29 30 Cs 0.65207789121878 0.29663927476679 0.22757265903300 132.905 > 29 31 Cs 0.15207789121878 0.29663927476679 0.72757265903300 132.905 > 29 32 Cs 0.65207789121878 0.29663927476679 0.72757265903300 132.905 > 29 33 As 0.26405836908138 0.49570120122015 0.16474791130285 74.922 > 33 34 As 0.76405836908138 0.49570120122015 0.16474791130285 74.922 > 33 35 As 0.26405836908138 0.49570120122015 0.66474791130285 74.922 > 33 36 As 0.76405836908138 0.49570120122015 0.66474791130285 74.922 > 33 37 As 0.45390067017290 0.05864058833176 0.07751656915180 74.922 > 37 38 As 0.95390067017290 0.05864058833176 0.07751656915180 74.922 > 37 39 As 0.45390067017290 0.05864058833176 0.57751656915180 74.922 > 37 40 As 0.95390067017290 0.05864058833176 0.57751656915180 74.922 > 37 41 As 0.23594163091862 0.50429879877985 0.33525208869715 74.922 > 41 42 As 0.73594163091862 0.50429879877985 0.33525208869715 74.922 > 41 43 As 0.23594163091862 0.50429879877985 0.83525208869715 74.922 > 41 44 As 0.73594163091862 0.50429879877985 0.83525208869715 74.922 > 41 45 As 0.04609932982710 0.94135941166824 0.42248343084820 74.922 > 45 46 As 0.54609932982710 0.94135941166824 0.42248343084820 74.922 > 45 47 As 0.04609932982710 0.94135941166824 0.92248343084820 74.922 > 45 48 As 0.54609932982710 0.94135941166824 0.92248343084820 74.922 > 45 49 As 0.23594163091862 0.99570120122015 0.08525208869715 74.922 > 49 50 As 0.73594163091862 0.99570120122015 0.08525208869715 74.922 > 49 51 As 0.23594163091862 0.99570120122015 0.58525208869715 74.922 > 49 52 As 0.73594163091862 0.99570120122015 0.58525208869715 74.922 > 49 53 As 0.26405836908138 0.00429879877985 0.41474791130285 74.922 > 53 54 As 0.76405836908138 0.00429879877985 0.41474791130285 74.922 > 53 55 As 0.26405836908138 0.00429879877985 0.91474791130285 74.922 > 53 56 As 0.76405836908138 0.00429879877985 0.91474791130285 74.922 > 53 57 As 0.45390067017290 0.44135941166824 0.32751656915180 74.922 > 57 58 As 0.95390067017290 0.44135941166824 0.32751656915180 74.922 > 57 59 As 0.45390067017290 0.44135941166824 0.82751656915180 74.922 > 57 60 As 0.95390067017290 0.44135941166824 0.82751656915180 74.922 > 57 61 As 0.04609932982710 0.55864058833176 0.17248343084820 74.922 > 61 62 As 0.54609932982710 0.55864058833176 0.17248343084820 74.922 > 61 63 As 0.04609932982710 0.55864058833176 0.67248343084820 74.922 > 61 64 As 0.54609932982710 0.55864058833176 0.67248343084820 74.922 > 61 65 Se 0.16391369899569 0.08988119528095 0.32418610196713 78.960 > 65 66 Se 0.66391369899569 0.08988119528095 0.32418610196713 78.960 > 65 67 Se 0.16391369899569 0.08988119528095 0.82418610196713 78.960 > 65 68 Se 0.66391369899569 0.08988119528095 0.82418610196713 78.960 > 65 69 Se 0.16391369899569 0.41011880471905 0.07418610196713 78.960 > 69 70 Se 0.66391369899569 0.41011880471905 0.07418610196713 78.960 > 69 71 Se 0.16391369899569 0.41011880471905 0.57418610196713 78.960 > 69 72 Se 0.66391369899569 0.41011880471905 0.57418610196713 78.960 > 69 73 Se 0.13669882837246 0.10417543632281 0.12386423071112 78.960 > 73 74 Se 0.63669882837246 0.10417543632281 0.12386423071112 78.960 > 73 75 Se 0.13669882837246 0.10417543632281 0.62386423071111 78.960 > 73 76 Se 0.63669882837246 0.10417543632281 0.62386423071111 78.960 > 73 77 Se 0.40099044835892 0.17587111239699 0.12869426902682 78.960 > 77 78 Se 0.90099044835892 0.17587111239699 0.12869426902682 78.960 > 77 79 Se 0.40099044835892 0.17587111239699 0.62869426902682 78.960 > 77 80 Se 0.90099044835892 0.17587111239699 0.62869426902682 78.960 > 77 81 Se 0.09900955164108 0.82412888760301 0.37130573097318 78.960 > 81 82 Se 0.59900955164108 0.82412888760301 0.37130573097318 78.960 > 81 83 Se 0.09900955164108 0.82412888760301 0.87130573097318 78.960 > 81 84 Se 0.59900955164108 0.82412888760301 0.87130573097318 78.960 > 81 85 Se 0.40099044835892 0.32412888760301 0.37869426902682 78.960 > 85 86 Se 0.90099044835892 0.32412888760301 0.37869426902682 78.960 > 85 87 Se 0.40099044835892 0.32412888760301 0.87869426902682 78.960 > 85 88 Se 0.90099044835892 0.32412888760301 0.87869426902682 78.960 > 85 89 Se 0.33608630100431 0.58988119528095 0.42581389803287 78.960 > 89 90 Se 0.83608630100431 0.58988119528095 0.42581389803287 78.960 > 89 91 Se 0.33608630100431 0.58988119528095 0.92581389803287 78.960 > 89 92 Se 0.83608630100431 0.58988119528095 0.92581389803287 78.960 > 89 93 Se 0.10072421873651 0.87959910780697 0.03354786456901 78.960 > 93 94 Se 0.60072421873651 0.87959910780697 0.03354786456901 78.960 > 93 95 Se 0.10072421873651 0.87959910780697 0.53354786456901 78.960 > 93 96 Se 0.60072421873651 0.87959910780697 0.53354786456901 78.960 > 93 97 Se 0.09900955164108 0.67587111239699 0.12130573097318 78.960 > 97 98 Se 0.59900955164108 0.67587111239699 0.12130573097318 78.960 > 97 99 Se 0.09900955164108 0.67587111239699 0.62130573097318 78.960 > 97 100 Se 0.59900955164108 0.67587111239699 0.62130573097318 78.960 > 97 101 Se 0.10072421873651 0.62040089219303 0.28354786456901 78.960 > 101 102 Se 0.60072421873651 0.62040089219303 0.28354786456901 78.960 > 101 103 Se 0.10072421873651 0.62040089219303 0.78354786456901 78.960 > 101 104 Se 0.60072421873651 0.62040089219303 0.78354786456901 78.960 > 101 105 Se 0.39927578126349 0.12040089219303 0.46645213543099 78.960 > 105 106 Se 0.89927578126349 0.12040089219303 0.46645213543099 78.960 > 105 107 Se 0.39927578126349 0.12040089219303 0.96645213543099 78.960 > 105 108 Se 0.89927578126349 0.12040089219303 0.96645213543099 78.960 > 105 109 Se 0.39927578126349 0.37959910780697 0.21645213543099 78.960 > 109 110 Se 0.89927578126349 0.37959910780697 0.21645213543099 78.960 > 109 111 Se 0.39927578126349 0.37959910780697 0.71645213543099 78.960 > 109 112 Se 0.89927578126349 0.37959910780697 0.71645213543099 78.960 > 109 113 Se 0.36330117162754 0.89582456367719 0.37613576928888 78.960 > 113 114 Se 0.86330117162754 0.89582456367719 0.37613576928888 78.960 > 113 115 Se 0.36330117162754 0.89582456367719 0.87613576928888 78.960 > 113 116 Se 0.86330117162754 0.89582456367719 0.87613576928888 78.960 > 113 117 Se 0.36330117162754 0.60417543632281 0.12613576928889 78.960 > 117 118 Se 0.86330117162754 0.60417543632281 0.12613576928889 78.960 > 117 119 Se 0.36330117162754 0.60417543632281 0.62613576928889 78.960 > 117 120 Se 0.86330117162754 0.60417543632281 0.62613576928889 78.960 > 117 121 Se 0.33608630100431 0.91011880471905 0.17581389803287 78.960 > 121 122 Se 0.83608630100431 0.91011880471905 0.17581389803287 78.960 > 121 123 Se 0.33608630100431 0.91011880471905 0.67581389803287 78.960 > 121 124 Se 0.83608630100431 0.91011880471905 0.67581389803287 78.960 > 121 125 Se 0.13669882837246 0.39582456367719 0.37386423071112 78.960 > 125 126 Se 0.63669882837246 0.39582456367719 0.37386423071112 78.960 > 125 127 Se 0.13669882837246 0.39582456367719 0.87386423071112 78.960 > 125 128 Se 0.63669882837246 0.39582456367719 0.87386423071112 78.960 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.4736862 0.0000000 0.2812033 0.0000000 5.4388140 0.0000000 0.2811965 0.0000000 5.9155480 -------------------------- Born effective charges -------------------------- 1 Cs 1.4042395 0.1235404 -0.0528955 -0.0605610 1.2397149 0.0772200 -0.0718284 -0.0668971 1.6922682 2 Cs 1.4448116 0.0115573 -0.0328642 0.1450505 1.6200693 0.2366428 0.0411195 0.0773687 1.3288052 3 Cs 1.4448116 -0.0115573 -0.0328642 -0.1450505 1.6200693 -0.2366428 0.0411195 -0.0773687 1.3288052 4 Cs 1.4042395 -0.1235404 -0.0528955 0.0605610 1.2397149 -0.0772200 -0.0718284 0.0668971 1.6922682 5 Cs 1.4042395 -0.1235404 -0.0528955 0.0605610 1.2397149 -0.0772200 -0.0718284 0.0668971 1.6922682 6 Cs 1.4042395 0.1235404 -0.0528955 -0.0605610 1.2397149 0.0772200 -0.0718284 -0.0668971 1.6922682 7 Cs 1.4448116 -0.0115573 -0.0328642 -0.1450505 1.6200693 -0.2366428 0.0411195 -0.0773687 1.3288052 8 Cs 1.4448116 0.0115573 -0.0328642 0.1450505 1.6200693 0.2366428 0.0411195 0.0773687 1.3288052 9 As 2.3133210 -0.3455103 0.9181470 -0.2099858 1.9298439 -0.1289975 1.0286171 -0.3766559 1.3129854 10 As 3.2214270 -0.3759401 0.0517315 -0.5244346 0.0904928 0.2397865 -0.2051795 0.2916549 2.0289277 11 As 2.3133210 -0.3455103 0.9181470 -0.2099858 1.9298439 -0.1289975 1.0286171 -0.3766559 1.3129854 12 As 3.2214270 -0.3759401 0.0517315 -0.5244346 0.0904928 0.2397865 -0.2051795 0.2916549 2.0289277 13 As 2.3133210 0.3455103 0.9181470 0.2099858 1.9298439 0.1289975 1.0286171 0.3766559 1.3129854 14 As 2.3133210 0.3455103 0.9181470 0.2099858 1.9298439 0.1289975 1.0286171 0.3766559 1.3129854 15 As 3.2214270 0.3759401 0.0517315 0.5244346 0.0904928 -0.2397865 -0.2051795 -0.2916549 2.0289277 16 As 3.2214270 0.3759401 0.0517315 0.5244346 0.0904928 -0.2397865 -0.2051795 -0.2916549 2.0289277 17 Se -1.4547607 0.3019244 -0.5409098 0.1239967 -1.4084863 0.6305870 -0.3209591 0.7390545 -2.0311819 18 Se -1.4547607 -0.3019244 -0.5409098 -0.1239967 -1.4084863 -0.6305870 -0.3209591 -0.7390545 -2.0311819 19 Se -2.6398273 0.1148859 -0.5800291 0.4238011 -0.8992412 -0.1825369 -0.3880242 -0.2925728 -1.0551474 20 Se -3.0688137 0.2860980 0.3651064 0.0753073 -1.6011896 -0.3525262 0.2075640 -0.6756620 -1.4512730 21 Se -3.0688137 0.2860980 0.3651064 0.0753073 -1.6011896 -0.3525262 0.2075640 -0.6756620 -1.4512730 22 Se -3.0688137 -0.2860980 0.3651064 -0.0753073 -1.6011896 0.3525262 0.2075640 0.6756620 -1.4512730 23 Se -1.4547607 -0.3019244 -0.5409098 -0.1239967 -1.4084863 -0.6305870 -0.3209591 -0.7390545 -2.0311819 24 Se -1.2203974 -0.7130790 -0.1282862 -0.3366135 -0.9712038 -0.4297203 -0.2913093 -0.2953029 -1.8253844 25 Se -3.0688137 -0.2860980 0.3651064 -0.0753073 -1.6011896 0.3525262 0.2075640 0.6756620 -1.4512730 26 Se -1.2203974 0.7130790 -0.1282862 0.3366135 -0.9712038 0.4297203 -0.2913093 0.2953029 -1.8253844 27 Se -1.2203974 -0.7130790 -0.1282862 -0.3366135 -0.9712038 -0.4297203 -0.2913093 -0.2953029 -1.8253844 28 Se -1.2203974 0.7130790 -0.1282862 0.3366135 -0.9712038 0.4297203 -0.2913093 0.2953029 -1.8253844 29 Se -2.6398273 0.1148859 -0.5800291 0.4238011 -0.8992412 -0.1825369 -0.3880242 -0.2925728 -1.0551474 30 Se -2.6398273 -0.1148859 -0.5800291 -0.4238011 -0.8992412 0.1825369 -0.3880242 0.2925728 -1.0551474 31 Se -1.4547607 0.3019244 -0.5409098 0.1239967 -1.4084863 0.6305870 -0.3209591 0.7390545 -2.0311819 32 Se -2.6398273 -0.1148859 -0.5800291 -0.4238011 -0.8992412 0.1825369 -0.3880242 0.2925728 -1.0551474 ---------------------------------------------------------------------------- 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] [-0.0040 0.0000 0.0092] [ 0.0040 0.0000 -0.0092] 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] [-0.0040 0.0000 0.0092] [ 0.0040 0.0000 -0.0092] 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] [-0.0040 0.0000 0.0092] [ 0.0040 0.0000 -0.0092] Computing fc3[ 37, 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] [-0.0040 0.0000 0.0092] [ 0.0040 0.0000 -0.0092] 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] [-0.0040 0.0000 0.0092] [ 0.0040 0.0000 -0.0092] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0040 0.0000 0.0092] [ 0.0040 0.0000 -0.0092] Computing fc3[ 77, 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] [-0.0040 0.0000 0.0092] [ 0.0040 0.0000 -0.0092] Computing fc3[ 93, 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] [-0.0040 0.0000 0.0092] [ 0.0040 0.0000 -0.0092] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (xz) 0.00000001 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:00:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:00:18]------------------------- 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): [2 1 2] Primitive matrix: [ 1. 0. -0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.996345422223043 0.000000000000000 0.000000000000000 b 0.000000000000000 14.708010769999998 0.000000000000000 c -4.430956727969781 0.000000000000000 10.214396082681615 Atomic positions (fractional): 1 Cs 0.21704939202158 0.89566313139447 0.43156021651060 132.905 2 Cs 0.69584421756245 0.70336072523321 0.54485468193399 132.905 3 Cs 0.69584421756245 0.79663927476679 0.04485468193399 132.905 4 Cs 0.21704939202158 0.60433686860553 0.93156021651060 132.905 5 Cs 0.78295060797842 0.39566313139447 0.06843978348940 132.905 6 Cs 0.78295060797842 0.10433686860553 0.56843978348940 132.905 7 Cs 0.30415578243755 0.20336072523321 0.95514531806601 132.905 8 Cs 0.30415578243755 0.29663927476679 0.45514531806601 132.905 9 As 0.52811673816276 0.49570120122015 0.32949582260570 74.922 10 As 0.90780134034580 0.05864058833176 0.15503313830360 74.922 11 As 0.47188326183724 0.50429879877985 0.67050417739430 74.922 12 As 0.09219865965420 0.94135941166824 0.84496686169640 74.922 13 As 0.47188326183724 0.99570120122015 0.17050417739430 74.922 14 As 0.52811673816276 0.00429879877985 0.82949582260570 74.922 15 As 0.90780134034580 0.44135941166824 0.65503313830360 74.922 16 As 0.09219865965420 0.55864058833176 0.34496686169640 74.922 17 Se 0.32782739799138 0.08988119528095 0.64837220393426 78.960 18 Se 0.32782739799138 0.41011880471905 0.14837220393426 78.960 19 Se 0.27339765674492 0.10417543632281 0.24772846142223 78.960 20 Se 0.80198089671784 0.17587111239699 0.25738853805365 78.960 21 Se 0.19801910328216 0.82412888760301 0.74261146194635 78.960 22 Se 0.80198089671784 0.32412888760301 0.75738853805365 78.960 23 Se 0.67217260200862 0.58988119528095 0.85162779606574 78.960 24 Se 0.20144843747302 0.87959910780697 0.06709572913802 78.960 25 Se 0.19801910328216 0.67587111239699 0.24261146194635 78.960 26 Se 0.20144843747302 0.62040089219303 0.56709572913802 78.960 27 Se 0.79855156252698 0.12040089219303 0.93290427086198 78.960 28 Se 0.79855156252698 0.37959910780697 0.43290427086198 78.960 29 Se 0.72660234325508 0.89582456367719 0.75227153857777 78.960 30 Se 0.72660234325508 0.60417543632281 0.25227153857777 78.960 31 Se 0.67217260200862 0.91011880471905 0.35162779606574 78.960 32 Se 0.27339765674492 0.39582456367719 0.74772846142223 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.992690844446086 0.000000000000000 0.000000000000000 b 0.000000000000000 14.708010769999998 0.000000000000000 c -8.861913455939561 0.000000000000000 20.428792165363230 Atomic positions (fractional): 1 Cs 0.10852469601079 0.89566313139447 0.21578010825530 132.905 > 1 2 Cs 0.60852469601079 0.89566313139447 0.21578010825530 132.905 > 1 3 Cs 0.10852469601079 0.89566313139447 0.71578010825530 132.905 > 1 4 Cs 0.60852469601079 0.89566313139447 0.71578010825530 132.905 > 1 5 Cs 0.34792210878122 0.70336072523321 0.27242734096700 132.905 > 5 6 Cs 0.84792210878122 0.70336072523321 0.27242734096700 132.905 > 5 7 Cs 0.34792210878122 0.70336072523321 0.77242734096700 132.905 > 5 8 Cs 0.84792210878122 0.70336072523321 0.77242734096700 132.905 > 5 9 Cs 0.34792210878122 0.79663927476679 0.02242734096699 132.905 > 9 10 Cs 0.84792210878122 0.79663927476679 0.02242734096699 132.905 > 9 11 Cs 0.34792210878122 0.79663927476679 0.52242734096699 132.905 > 9 12 Cs 0.84792210878122 0.79663927476679 0.52242734096699 132.905 > 9 13 Cs 0.10852469601079 0.60433686860553 0.46578010825530 132.905 > 13 14 Cs 0.60852469601079 0.60433686860553 0.46578010825530 132.905 > 13 15 Cs 0.10852469601079 0.60433686860553 0.96578010825530 132.905 > 13 16 Cs 0.60852469601079 0.60433686860553 0.96578010825530 132.905 > 13 17 Cs 0.39147530398921 0.39566313139447 0.03421989174470 132.905 > 17 18 Cs 0.89147530398921 0.39566313139447 0.03421989174470 132.905 > 17 19 Cs 0.39147530398921 0.39566313139447 0.53421989174470 132.905 > 17 20 Cs 0.89147530398921 0.39566313139447 0.53421989174470 132.905 > 17 21 Cs 0.39147530398921 0.10433686860553 0.28421989174470 132.905 > 21 22 Cs 0.89147530398921 0.10433686860553 0.28421989174470 132.905 > 21 23 Cs 0.39147530398921 0.10433686860553 0.78421989174470 132.905 > 21 24 Cs 0.89147530398921 0.10433686860553 0.78421989174470 132.905 > 21 25 Cs 0.15207789121878 0.20336072523321 0.47757265903300 132.905 > 25 26 Cs 0.65207789121878 0.20336072523321 0.47757265903300 132.905 > 25 27 Cs 0.15207789121878 0.20336072523321 0.97757265903300 132.905 > 25 28 Cs 0.65207789121878 0.20336072523321 0.97757265903300 132.905 > 25 29 Cs 0.15207789121878 0.29663927476679 0.22757265903300 132.905 > 29 30 Cs 0.65207789121878 0.29663927476679 0.22757265903300 132.905 > 29 31 Cs 0.15207789121878 0.29663927476679 0.72757265903300 132.905 > 29 32 Cs 0.65207789121878 0.29663927476679 0.72757265903300 132.905 > 29 33 As 0.26405836908138 0.49570120122015 0.16474791130285 74.922 > 33 34 As 0.76405836908138 0.49570120122015 0.16474791130285 74.922 > 33 35 As 0.26405836908138 0.49570120122015 0.66474791130285 74.922 > 33 36 As 0.76405836908138 0.49570120122015 0.66474791130285 74.922 > 33 37 As 0.45390067017290 0.05864058833176 0.07751656915180 74.922 > 37 38 As 0.95390067017290 0.05864058833176 0.07751656915180 74.922 > 37 39 As 0.45390067017290 0.05864058833176 0.57751656915180 74.922 > 37 40 As 0.95390067017290 0.05864058833176 0.57751656915180 74.922 > 37 41 As 0.23594163091862 0.50429879877985 0.33525208869715 74.922 > 41 42 As 0.73594163091862 0.50429879877985 0.33525208869715 74.922 > 41 43 As 0.23594163091862 0.50429879877985 0.83525208869715 74.922 > 41 44 As 0.73594163091862 0.50429879877985 0.83525208869715 74.922 > 41 45 As 0.04609932982710 0.94135941166824 0.42248343084820 74.922 > 45 46 As 0.54609932982710 0.94135941166824 0.42248343084820 74.922 > 45 47 As 0.04609932982710 0.94135941166824 0.92248343084820 74.922 > 45 48 As 0.54609932982710 0.94135941166824 0.92248343084820 74.922 > 45 49 As 0.23594163091862 0.99570120122015 0.08525208869715 74.922 > 49 50 As 0.73594163091862 0.99570120122015 0.08525208869715 74.922 > 49 51 As 0.23594163091862 0.99570120122015 0.58525208869715 74.922 > 49 52 As 0.73594163091862 0.99570120122015 0.58525208869715 74.922 > 49 53 As 0.26405836908138 0.00429879877985 0.41474791130285 74.922 > 53 54 As 0.76405836908138 0.00429879877985 0.41474791130285 74.922 > 53 55 As 0.26405836908138 0.00429879877985 0.91474791130285 74.922 > 53 56 As 0.76405836908138 0.00429879877985 0.91474791130285 74.922 > 53 57 As 0.45390067017290 0.44135941166824 0.32751656915180 74.922 > 57 58 As 0.95390067017290 0.44135941166824 0.32751656915180 74.922 > 57 59 As 0.45390067017290 0.44135941166824 0.82751656915180 74.922 > 57 60 As 0.95390067017290 0.44135941166824 0.82751656915180 74.922 > 57 61 As 0.04609932982710 0.55864058833176 0.17248343084820 74.922 > 61 62 As 0.54609932982710 0.55864058833176 0.17248343084820 74.922 > 61 63 As 0.04609932982710 0.55864058833176 0.67248343084820 74.922 > 61 64 As 0.54609932982710 0.55864058833176 0.67248343084820 74.922 > 61 65 Se 0.16391369899569 0.08988119528095 0.32418610196713 78.960 > 65 66 Se 0.66391369899569 0.08988119528095 0.32418610196713 78.960 > 65 67 Se 0.16391369899569 0.08988119528095 0.82418610196713 78.960 > 65 68 Se 0.66391369899569 0.08988119528095 0.82418610196713 78.960 > 65 69 Se 0.16391369899569 0.41011880471905 0.07418610196713 78.960 > 69 70 Se 0.66391369899569 0.41011880471905 0.07418610196713 78.960 > 69 71 Se 0.16391369899569 0.41011880471905 0.57418610196713 78.960 > 69 72 Se 0.66391369899569 0.41011880471905 0.57418610196713 78.960 > 69 73 Se 0.13669882837246 0.10417543632281 0.12386423071112 78.960 > 73 74 Se 0.63669882837246 0.10417543632281 0.12386423071112 78.960 > 73 75 Se 0.13669882837246 0.10417543632281 0.62386423071111 78.960 > 73 76 Se 0.63669882837246 0.10417543632281 0.62386423071111 78.960 > 73 77 Se 0.40099044835892 0.17587111239699 0.12869426902682 78.960 > 77 78 Se 0.90099044835892 0.17587111239699 0.12869426902682 78.960 > 77 79 Se 0.40099044835892 0.17587111239699 0.62869426902682 78.960 > 77 80 Se 0.90099044835892 0.17587111239699 0.62869426902682 78.960 > 77 81 Se 0.09900955164108 0.82412888760301 0.37130573097318 78.960 > 81 82 Se 0.59900955164108 0.82412888760301 0.37130573097318 78.960 > 81 83 Se 0.09900955164108 0.82412888760301 0.87130573097318 78.960 > 81 84 Se 0.59900955164108 0.82412888760301 0.87130573097318 78.960 > 81 85 Se 0.40099044835892 0.32412888760301 0.37869426902682 78.960 > 85 86 Se 0.90099044835892 0.32412888760301 0.37869426902682 78.960 > 85 87 Se 0.40099044835892 0.32412888760301 0.87869426902682 78.960 > 85 88 Se 0.90099044835892 0.32412888760301 0.87869426902682 78.960 > 85 89 Se 0.33608630100431 0.58988119528095 0.42581389803287 78.960 > 89 90 Se 0.83608630100431 0.58988119528095 0.42581389803287 78.960 > 89 91 Se 0.33608630100431 0.58988119528095 0.92581389803287 78.960 > 89 92 Se 0.83608630100431 0.58988119528095 0.92581389803287 78.960 > 89 93 Se 0.10072421873651 0.87959910780697 0.03354786456901 78.960 > 93 94 Se 0.60072421873651 0.87959910780697 0.03354786456901 78.960 > 93 95 Se 0.10072421873651 0.87959910780697 0.53354786456901 78.960 > 93 96 Se 0.60072421873651 0.87959910780697 0.53354786456901 78.960 > 93 97 Se 0.09900955164108 0.67587111239699 0.12130573097318 78.960 > 97 98 Se 0.59900955164108 0.67587111239699 0.12130573097318 78.960 > 97 99 Se 0.09900955164108 0.67587111239699 0.62130573097318 78.960 > 97 100 Se 0.59900955164108 0.67587111239699 0.62130573097318 78.960 > 97 101 Se 0.10072421873651 0.62040089219303 0.28354786456901 78.960 > 101 102 Se 0.60072421873651 0.62040089219303 0.28354786456901 78.960 > 101 103 Se 0.10072421873651 0.62040089219303 0.78354786456901 78.960 > 101 104 Se 0.60072421873651 0.62040089219303 0.78354786456901 78.960 > 101 105 Se 0.39927578126349 0.12040089219303 0.46645213543099 78.960 > 105 106 Se 0.89927578126349 0.12040089219303 0.46645213543099 78.960 > 105 107 Se 0.39927578126349 0.12040089219303 0.96645213543099 78.960 > 105 108 Se 0.89927578126349 0.12040089219303 0.96645213543099 78.960 > 105 109 Se 0.39927578126349 0.37959910780697 0.21645213543099 78.960 > 109 110 Se 0.89927578126349 0.37959910780697 0.21645213543099 78.960 > 109 111 Se 0.39927578126349 0.37959910780697 0.71645213543099 78.960 > 109 112 Se 0.89927578126349 0.37959910780697 0.71645213543099 78.960 > 109 113 Se 0.36330117162754 0.89582456367719 0.37613576928888 78.960 > 113 114 Se 0.86330117162754 0.89582456367719 0.37613576928888 78.960 > 113 115 Se 0.36330117162754 0.89582456367719 0.87613576928888 78.960 > 113 116 Se 0.86330117162754 0.89582456367719 0.87613576928888 78.960 > 113 117 Se 0.36330117162754 0.60417543632281 0.12613576928889 78.960 > 117 118 Se 0.86330117162754 0.60417543632281 0.12613576928889 78.960 > 117 119 Se 0.36330117162754 0.60417543632281 0.62613576928889 78.960 > 117 120 Se 0.86330117162754 0.60417543632281 0.62613576928889 78.960 > 117 121 Se 0.33608630100431 0.91011880471905 0.17581389803287 78.960 > 121 122 Se 0.83608630100431 0.91011880471905 0.17581389803287 78.960 > 121 123 Se 0.33608630100431 0.91011880471905 0.67581389803287 78.960 > 121 124 Se 0.83608630100431 0.91011880471905 0.67581389803287 78.960 > 121 125 Se 0.13669882837246 0.39582456367719 0.37386423071112 78.960 > 125 126 Se 0.63669882837246 0.39582456367719 0.37386423071112 78.960 > 125 127 Se 0.13669882837246 0.39582456367719 0.87386423071112 78.960 > 125 128 Se 0.63669882837246 0.39582456367719 0.87386423071112 78.960 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.4736862 0.0000000 0.2812033 0.0000000 5.4388140 0.0000000 0.2811965 0.0000000 5.9155480 -------------------------- Born effective charges -------------------------- 1 Cs 1.4042395 0.1235404 -0.0528955 -0.0605610 1.2397149 0.0772200 -0.0718284 -0.0668971 1.6922682 2 Cs 1.4448116 0.0115573 -0.0328642 0.1450505 1.6200693 0.2366428 0.0411195 0.0773687 1.3288052 3 Cs 1.4448116 -0.0115573 -0.0328642 -0.1450505 1.6200693 -0.2366428 0.0411195 -0.0773687 1.3288052 4 Cs 1.4042395 -0.1235404 -0.0528955 0.0605610 1.2397149 -0.0772200 -0.0718284 0.0668971 1.6922682 5 Cs 1.4042395 -0.1235404 -0.0528955 0.0605610 1.2397149 -0.0772200 -0.0718284 0.0668971 1.6922682 6 Cs 1.4042395 0.1235404 -0.0528955 -0.0605610 1.2397149 0.0772200 -0.0718284 -0.0668971 1.6922682 7 Cs 1.4448116 -0.0115573 -0.0328642 -0.1450505 1.6200693 -0.2366428 0.0411195 -0.0773687 1.3288052 8 Cs 1.4448116 0.0115573 -0.0328642 0.1450505 1.6200693 0.2366428 0.0411195 0.0773687 1.3288052 9 As 2.3133210 -0.3455103 0.9181470 -0.2099858 1.9298439 -0.1289975 1.0286171 -0.3766559 1.3129854 10 As 3.2214270 -0.3759401 0.0517315 -0.5244346 0.0904928 0.2397865 -0.2051795 0.2916549 2.0289277 11 As 2.3133210 -0.3455103 0.9181470 -0.2099858 1.9298439 -0.1289975 1.0286171 -0.3766559 1.3129854 12 As 3.2214270 -0.3759401 0.0517315 -0.5244346 0.0904928 0.2397865 -0.2051795 0.2916549 2.0289277 13 As 2.3133210 0.3455103 0.9181470 0.2099858 1.9298439 0.1289975 1.0286171 0.3766559 1.3129854 14 As 2.3133210 0.3455103 0.9181470 0.2099858 1.9298439 0.1289975 1.0286171 0.3766559 1.3129854 15 As 3.2214270 0.3759401 0.0517315 0.5244346 0.0904928 -0.2397865 -0.2051795 -0.2916549 2.0289277 16 As 3.2214270 0.3759401 0.0517315 0.5244346 0.0904928 -0.2397865 -0.2051795 -0.2916549 2.0289277 17 Se -1.4547607 0.3019244 -0.5409098 0.1239967 -1.4084863 0.6305870 -0.3209591 0.7390545 -2.0311819 18 Se -1.4547607 -0.3019244 -0.5409098 -0.1239967 -1.4084863 -0.6305870 -0.3209591 -0.7390545 -2.0311819 19 Se -2.6398273 0.1148859 -0.5800291 0.4238011 -0.8992412 -0.1825369 -0.3880242 -0.2925728 -1.0551474 20 Se -3.0688137 0.2860980 0.3651064 0.0753073 -1.6011896 -0.3525262 0.2075640 -0.6756620 -1.4512730 21 Se -3.0688137 0.2860980 0.3651064 0.0753073 -1.6011896 -0.3525262 0.2075640 -0.6756620 -1.4512730 22 Se -3.0688137 -0.2860980 0.3651064 -0.0753073 -1.6011896 0.3525262 0.2075640 0.6756620 -1.4512730 23 Se -1.4547607 -0.3019244 -0.5409098 -0.1239967 -1.4084863 -0.6305870 -0.3209591 -0.7390545 -2.0311819 24 Se -1.2203974 -0.7130790 -0.1282862 -0.3366135 -0.9712038 -0.4297203 -0.2913093 -0.2953029 -1.8253844 25 Se -3.0688137 -0.2860980 0.3651064 -0.0753073 -1.6011896 0.3525262 0.2075640 0.6756620 -1.4512730 26 Se -1.2203974 0.7130790 -0.1282862 0.3366135 -0.9712038 0.4297203 -0.2913093 0.2953029 -1.8253844 27 Se -1.2203974 -0.7130790 -0.1282862 -0.3366135 -0.9712038 -0.4297203 -0.2913093 -0.2953029 -1.8253844 28 Se -1.2203974 0.7130790 -0.1282862 0.3366135 -0.9712038 0.4297203 -0.2913093 0.2953029 -1.8253844 29 Se -2.6398273 0.1148859 -0.5800291 0.4238011 -0.8992412 -0.1825369 -0.3880242 -0.2925728 -1.0551474 30 Se -2.6398273 -0.1148859 -0.5800291 -0.4238011 -0.8992412 0.1825369 -0.3880242 0.2925728 -1.0551474 31 Se -1.4547607 0.3019244 -0.5409098 0.1239967 -1.4084863 0.6305870 -0.3209591 0.7390545 -2.0311819 32 Se -2.6398273 -0.1148859 -0.5800291 -0.4238011 -0.8992412 0.1825369 -0.3880242 0.2925728 -1.0551474 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xxx) -0.00000001 (xxx) -0.00000001 (xxx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- 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 ... [ 8 3 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.41, Number of G-points: 305, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.606 ( 0.000 0.000 0.000) 0.000 0.707 ( 0.000 0.000 0.000) 0.000 0.855 ( 0.000 0.000 0.000) 0.000 0.946 ( 0.000 0.000 0.000) 0.000 0.959 ( 0.000 0.000 0.000) 0.000 0.961 ( 0.000 0.000 0.000) 0.000 1.039 ( 0.000 0.000 0.000) 0.000 1.058 ( 0.000 0.000 0.000) 0.000 1.065 ( 0.000 0.000 0.000) 0.000 1.121 ( 0.000 0.000 0.000) 0.000 1.148 ( 0.000 0.000 0.000) 0.000 1.163 ( 0.000 0.000 0.000) 0.000 1.184 ( 0.000 0.000 0.000) 0.000 1.194 ( 0.000 0.000 0.000) 0.000 1.271 ( 0.000 0.000 0.000) 0.000 1.276 ( 0.000 0.000 0.000) 0.000 1.302 ( 0.000 0.000 0.000) 0.000 1.305 ( 0.000 0.000 0.000) 0.000 1.343 ( 0.000 0.000 0.000) 0.000 1.368 ( 0.000 0.000 0.000) 0.000 1.402 ( 0.000 0.000 0.000) 0.000 1.402 ( 0.000 0.000 0.000) 0.000 1.440 ( 0.000 0.000 0.000) 0.000 1.462 ( 0.000 0.000 0.000) 0.000 1.488 ( 0.000 0.000 0.000) 0.000 1.499 ( 0.000 0.000 0.000) 0.000 1.534 ( 0.000 0.000 0.000) 0.000 1.561 ( 0.000 0.000 0.000) 0.000 1.563 ( 0.000 0.000 0.000) 0.000 1.596 ( 0.000 0.000 0.000) 0.000 1.655 ( 0.000 0.000 0.000) 0.000 1.682 ( 0.000 0.000 0.000) 0.000 1.713 ( 0.000 0.000 0.000) 0.000 1.741 ( 0.000 0.000 0.000) 0.000 1.833 ( 0.000 0.000 0.000) 0.000 1.922 ( 0.000 0.000 0.000) 0.000 1.943 ( 0.000 0.000 0.000) 0.000 1.958 ( 0.000 0.000 0.000) 0.000 2.005 ( 0.000 0.000 0.000) 0.000 2.048 ( 0.000 0.000 0.000) 0.000 2.076 ( 0.000 0.000 0.000) 0.000 2.168 ( 0.000 0.000 0.000) 0.000 2.202 ( 0.000 0.000 0.000) 0.000 2.230 ( 0.000 0.000 0.000) 0.000 2.234 ( 0.000 0.000 0.000) 0.000 2.269 ( 0.000 0.000 0.000) 0.000 2.273 ( 0.000 0.000 0.000) 0.000 2.281 ( 0.000 0.000 0.000) 0.000 2.306 ( 0.000 0.000 0.000) 0.000 2.462 ( 0.000 0.000 0.000) 0.000 2.467 ( 0.000 0.000 0.000) 0.000 2.535 ( 0.000 0.000 0.000) 0.000 2.542 ( 0.000 0.000 0.000) 0.000 2.718 ( 0.000 0.000 0.000) 0.000 2.746 ( 0.000 0.000 0.000) 0.000 2.802 ( 0.000 0.000 0.000) 0.000 2.830 ( 0.000 0.000 0.000) 0.000 2.947 ( 0.000 0.000 0.000) 0.000 2.967 ( 0.000 0.000 0.000) 0.000 3.200 ( 0.000 0.000 0.000) 0.000 3.227 ( 0.000 0.000 0.000) 0.000 3.251 ( 0.000 0.000 0.000) 0.000 3.282 ( 0.000 0.000 0.000) 0.000 3.339 ( 0.000 0.000 0.000) 0.000 3.434 ( 0.000 0.000 0.000) 0.000 3.704 ( 0.000 0.000 0.000) 0.000 3.730 ( 0.000 0.000 0.000) 0.000 3.743 ( 0.000 0.000 0.000) 0.000 3.772 ( 0.000 0.000 0.000) 0.000 5.606 ( 0.000 0.000 0.000) 0.000 5.632 ( 0.000 0.000 0.000) 0.000 6.076 ( 0.000 0.000 0.000) 0.000 6.111 ( 0.000 0.000 0.000) 0.000 6.279 ( 0.000 0.000 0.000) 0.000 6.306 ( 0.000 0.000 0.000) 0.000 6.378 ( 0.000 0.000 0.000) 0.000 6.439 ( 0.000 0.000 0.000) 0.000 6.868 ( 0.000 0.000 0.000) 0.000 6.878 ( 0.000 0.000 0.000) 0.000 6.926 ( 0.000 0.000 0.000) 0.000 6.959 ( 0.000 0.000 0.000) 0.000 7.269 ( 0.000 0.000 0.000) 0.000 7.313 ( 0.000 0.000 0.000) 0.000 7.361 ( 0.000 0.000 0.000) 0.000 7.380 ( 0.000 0.000 0.000) 0.000 8.004 ( 0.000 0.000 0.000) 0.000 8.010 ( 0.000 0.000 0.000) 0.000 8.050 ( 0.000 0.000 0.000) 0.000 8.057 ( 0.000 0.000 0.000) 0.000 8.521 ( 0.000 0.000 0.000) 0.000 8.558 ( 0.000 0.000 0.000) 0.000 8.593 ( 0.000 0.000 0.000) 0.000 8.614 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.158 ( 9.212 0.000 3.929) 10.015 0.197 ( 10.016 0.000 4.666) 11.049 0.505 ( 22.747 0.000 7.298) 23.889 0.690 ( 3.492 0.000 0.155) 3.496 0.710 ( 5.399 0.000 -0.880) 5.470 0.829 ( -4.794 0.000 -0.270) 4.801 0.849 ( 0.958 0.000 -5.909) 5.986 0.912 ( -1.620 0.000 -1.257) 2.051 1.018 ( 0.007 0.000 -3.053) 3.053 1.042 ( -1.331 0.000 1.287) 1.851 1.093 ( 3.331 0.000 -0.067) 3.332 1.111 ( 2.910 0.000 2.041) 3.555 1.160 ( 3.571 0.000 2.252) 4.222 1.176 ( -1.216 0.000 -0.589) 1.351 1.190 ( 3.545 0.000 2.008) 4.074 1.205 ( 0.152 0.000 0.568) 0.588 1.220 ( 3.261 0.000 -0.593) 3.315 1.249 ( 0.964 0.000 -0.485) 1.080 1.273 ( 1.838 0.000 1.803) 2.575 1.322 ( 4.100 0.000 -0.755) 4.169 1.363 ( 1.980 0.000 -3.168) 3.736 1.391 ( 0.551 0.000 2.114) 2.185 1.400 ( 2.917 0.000 -0.650) 2.989 1.403 ( 2.024 0.000 -1.719) 2.655 1.414 ( -0.935 0.000 -1.363) 1.653 1.426 ( 1.331 0.000 3.384) 3.636 1.500 ( 2.178 0.000 1.840) 2.851 1.526 ( 1.729 0.000 1.279) 2.151 1.549 ( 0.725 0.000 -0.770) 1.057 1.580 ( 1.300 0.000 0.484) 1.388 1.600 ( 1.994 0.000 2.012) 2.833 1.614 ( 1.347 0.000 2.677) 2.997 1.619 ( 5.536 0.000 1.104) 5.645 1.685 ( 1.625 0.000 -1.997) 2.575 1.689 ( 2.901 0.000 1.470) 3.252 1.728 ( -1.091 0.000 0.533) 1.214 1.742 ( 3.471 0.000 -0.653) 3.532 1.861 ( -1.169 0.000 -2.227) 2.515 1.909 ( -0.868 0.000 -1.343) 1.599 1.929 ( -0.146 0.000 -1.703) 1.710 1.955 ( -0.262 0.000 -0.052) 0.268 2.020 ( -0.314 0.000 1.733) 1.761 2.033 ( -3.053 0.000 1.920) 3.606 2.056 ( -0.022 0.000 -2.773) 2.774 2.131 ( -1.536 0.000 -1.647) 2.252 2.192 ( -2.342 0.000 -0.916) 2.514 2.222 ( 0.671 0.000 1.100) 1.289 2.256 ( -0.374 0.000 -0.070) 0.380 2.276 ( 0.278 0.000 -0.110) 0.299 2.284 ( -0.689 0.000 -1.243) 1.421 2.308 ( 0.451 0.000 1.315) 1.391 2.408 ( -1.103 0.000 -4.943) 5.064 2.445 ( -1.796 0.000 -0.228) 1.811 2.506 ( -0.867 0.000 0.642) 1.078 2.534 ( -0.857 0.000 0.919) 1.256 2.558 ( -0.102 0.000 1.145) 1.150 2.695 ( -1.631 0.000 -0.706) 1.777 2.738 ( -1.488 0.000 -0.139) 1.494 2.819 ( 0.559 0.000 0.947) 1.100 2.838 ( 0.778 0.000 -0.302) 0.834 2.926 ( -1.658 0.000 -0.751) 1.820 2.950 ( -1.406 0.000 -0.730) 1.585 3.188 ( -1.670 0.000 0.467) 1.734 3.224 ( -1.755 0.000 0.113) 1.759 3.246 ( -0.130 0.000 -0.834) 0.845 3.283 ( 0.315 0.000 -0.750) 0.813 3.329 ( -1.254 0.000 0.673) 1.423 3.420 ( -1.440 0.000 0.008) 1.440 3.685 ( -1.575 0.000 0.255) 1.595 3.733 ( -2.050 0.000 0.323) 2.075 3.743 ( 0.631 0.000 -0.012) 0.631 3.790 ( 0.426 0.000 0.017) 0.427 5.606 ( -0.093 0.000 0.216) 0.235 5.625 ( -0.571 0.000 -0.096) 0.579 6.089 ( -4.240 0.000 1.008) 4.358 6.137 ( -9.463 0.000 3.877) 10.227 6.300 ( 0.969 0.000 0.716) 1.205 6.355 ( 1.491 0.000 4.406) 4.652 6.409 ( 2.004 0.000 -0.708) 2.125 6.531 ( -0.116 0.000 -5.769) 5.770 6.891 ( 1.319 0.000 0.056) 1.320 6.937 ( 1.172 0.000 0.229) 1.194 6.971 ( 1.064 0.000 0.212) 1.085 7.026 ( -1.112 0.000 3.107) 3.300 7.272 ( 0.179 0.000 0.086) 0.199 7.366 ( 0.531 0.000 -0.071) 0.536 7.367 ( -1.211 0.000 0.525) 1.320 7.426 ( 3.776 0.000 -5.938) 7.037 8.025 ( 1.983 0.000 0.384) 2.020 8.026 ( 1.899 0.000 -0.281) 1.919 8.068 ( 1.568 0.000 0.617) 1.685 8.069 ( 1.357 0.000 -0.053) 1.358 8.518 ( -0.673 0.000 0.658) 0.941 8.547 ( -1.001 0.000 -0.282) 1.040 8.576 ( -1.431 0.000 -0.609) 1.555 8.632 ( -3.058 0.000 2.400) 3.887 ======================= Grid point 2 (3/42) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.387 ( 11.981 0.000 4.985) 12.977 0.431 ( 11.380 0.000 5.075) 12.460 0.734 ( 3.975 0.000 0.190) 3.980 0.798 ( 2.344 0.000 1.163) 2.617 0.816 ( 3.306 0.000 -9.211) 9.786 0.843 ( 6.660 0.000 -1.449) 6.816 0.888 ( 12.862 0.000 1.813) 12.989 0.890 ( -0.296 0.000 0.566) 0.639 0.983 ( -1.491 0.000 -1.417) 2.057 0.999 ( -3.794 0.000 0.984) 3.920 1.122 ( 0.427 0.000 -3.053) 3.083 1.176 ( 0.601 0.000 0.104) 0.610 1.191 ( 1.728 0.000 2.213) 2.807 1.198 ( 1.572 0.000 -0.120) 1.576 1.205 ( 2.707 0.000 -2.818) 3.908 1.225 ( 3.919 0.000 -1.696) 4.270 1.309 ( 0.120 0.000 0.384) 0.402 1.325 ( -2.471 0.000 0.291) 2.488 1.335 ( 5.493 0.000 4.729) 7.248 1.346 ( 3.384 0.000 5.802) 6.716 1.396 ( 2.468 0.000 -0.393) 2.499 1.431 ( 5.240 0.000 -5.332) 7.476 1.434 ( 5.505 0.000 -1.216) 5.637 1.466 ( 5.981 0.000 -2.021) 6.314 1.473 ( 2.340 0.000 4.106) 4.726 1.502 ( 3.828 0.000 -0.207) 3.834 1.511 ( -0.129 0.000 0.300) 0.327 1.570 ( 0.456 0.000 0.495) 0.673 1.595 ( -0.615 0.000 2.645) 2.715 1.599 ( 2.506 0.000 4.801) 5.416 1.618 ( -0.795 0.000 -0.384) 0.883 1.644 ( 3.525 0.000 -2.591) 4.375 1.699 ( 4.185 0.000 1.013) 4.306 1.706 ( 0.954 0.000 -0.524) 1.088 1.768 ( 5.312 0.000 1.551) 5.534 1.788 ( 5.993 0.000 -0.031) 5.993 1.825 ( 5.891 0.000 -1.589) 6.102 1.837 ( 0.988 0.000 -1.278) 1.615 1.867 ( -2.560 0.000 -1.094) 2.784 1.922 ( -0.009 0.000 -0.283) 0.283 1.954 ( -0.272 0.000 1.031) 1.066 1.971 ( -3.731 0.000 0.129) 3.733 2.014 ( -1.794 0.000 2.062) 2.733 2.055 ( 1.347 0.000 -1.713) 2.179 2.107 ( -0.093 0.000 -0.749) 0.755 2.156 ( -1.033 0.000 -0.328) 1.084 2.232 ( -1.478 0.000 1.098) 1.841 2.240 ( -0.943 0.000 -2.281) 2.468 2.246 ( -1.600 0.000 -2.147) 2.678 2.267 ( -0.966 0.000 0.017) 0.966 2.314 ( -0.904 0.000 1.466) 1.723 2.340 ( -3.149 0.000 -2.370) 3.942 2.421 ( -0.934 0.000 0.837) 1.254 2.492 ( -1.076 0.000 -0.075) 1.079 2.515 ( -2.108 0.000 1.197) 2.424 2.536 ( -2.814 0.000 0.132) 2.817 2.668 ( -0.096 0.000 -1.142) 1.146 2.705 ( -1.536 0.000 -0.257) 1.557 2.817 ( -1.293 0.000 0.332) 1.335 2.847 ( 0.497 0.000 -0.282) 0.571 2.896 ( -1.274 0.000 0.281) 1.305 2.910 ( -2.277 0.000 -0.913) 2.453 3.142 ( -3.994 0.000 0.439) 4.019 3.176 ( -3.940 0.000 0.269) 3.949 3.241 ( 0.847 0.000 -1.409) 1.644 3.280 ( 0.362 0.000 -1.404) 1.450 3.311 ( -1.424 0.000 1.072) 1.782 3.390 ( -1.896 0.000 0.142) 1.902 3.661 ( -1.264 0.000 0.521) 1.367 3.706 ( -1.332 0.000 0.626) 1.471 3.741 ( -0.843 0.000 -0.196) 0.865 3.784 ( -0.818 0.000 -0.273) 0.862 5.610 ( 0.523 0.000 0.277) 0.592 5.619 ( 0.149 0.000 -0.004) 0.149 5.981 ( -7.248 0.000 -0.097) 7.248 5.994 ( -8.525 0.000 1.161) 8.603 6.338 ( 1.515 0.000 0.998) 1.814 6.390 ( -0.347 0.000 2.331) 2.356 6.417 ( -0.464 0.000 -0.557) 0.725 6.475 ( -1.935 0.000 -3.137) 3.686 6.923 ( 2.169 0.000 -0.257) 2.185 6.969 ( 1.793 0.000 0.767) 1.950 6.995 ( 1.166 0.000 0.459) 1.253 7.031 ( 0.097 0.000 0.228) 0.248 7.276 ( 0.284 0.000 -0.111) 0.305 7.351 ( -1.019 0.000 0.674) 1.221 7.378 ( 0.779 0.000 0.098) 0.785 7.447 ( 2.164 0.000 -2.701) 3.462 8.069 ( 2.970 0.000 -0.302) 2.985 8.074 ( 2.901 0.000 0.528) 2.949 8.100 ( 1.970 0.000 0.037) 1.970 8.109 ( 2.183 0.000 0.815) 2.330 8.506 ( -1.412 0.000 1.114) 1.799 8.520 ( -1.575 0.000 -0.361) 1.616 8.539 ( -1.666 0.000 -1.197) 2.051 8.594 ( -2.408 0.000 0.904) 2.572 ======================= Grid point 3 (4/42) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( 11.000 0.000 4.398) 11.847 0.654 ( 8.085 0.000 5.440) 9.745 0.802 ( 3.102 0.000 -4.074) 5.120 0.850 ( 6.643 0.000 -4.675) 8.124 0.851 ( 2.621 0.000 -1.425) 2.983 0.868 ( -0.375 0.000 2.176) 2.209 0.923 ( -4.228 0.000 0.782) 4.300 0.962 ( 4.488 0.000 0.602) 4.528 0.974 ( -0.136 0.000 3.922) 3.925 1.035 ( 3.949 0.000 -3.429) 5.230 1.098 ( -0.354 0.000 -2.961) 2.982 1.172 ( 1.751 0.000 -2.517) 3.066 1.194 ( -1.648 0.000 -0.103) 1.652 1.225 ( 0.265 0.000 -0.372) 0.456 1.250 ( 2.681 0.000 -1.171) 2.925 1.268 ( 1.226 0.000 -1.241) 1.744 1.289 ( -2.311 0.000 0.335) 2.335 1.312 ( 2.533 0.000 -1.387) 2.888 1.392 ( -1.058 0.000 2.073) 2.327 1.413 ( -0.538 0.000 3.589) 3.629 1.425 ( 0.492 0.000 -2.959) 3.000 1.491 ( -1.562 0.000 -2.065) 2.589 1.495 ( 6.127 0.000 -0.303) 6.134 1.499 ( -1.085 0.000 -0.099) 1.090 1.528 ( 0.866 0.000 1.317) 1.576 1.552 ( 6.302 0.000 0.507) 6.322 1.567 ( 1.591 0.000 0.442) 1.651 1.585 ( 1.674 0.000 1.053) 1.978 1.624 ( 3.912 0.000 2.359) 4.568 1.639 ( 0.499 0.000 2.763) 2.808 1.660 ( 2.291 0.000 1.323) 2.645 1.724 ( 5.804 0.000 -0.497) 5.826 1.758 ( 1.021 0.000 1.438) 1.764 1.759 ( 2.126 0.000 -1.274) 2.478 1.831 ( -1.210 0.000 -0.135) 1.217 1.850 ( 2.623 0.000 0.327) 2.643 1.852 ( 0.161 0.000 0.486) 0.512 1.900 ( 5.274 0.000 -1.923) 5.614 1.901 ( 4.192 0.000 -0.028) 4.192 1.925 ( 1.396 0.000 -2.487) 2.852 1.928 ( 3.924 0.000 0.334) 3.938 1.984 ( 1.295 0.000 0.395) 1.354 2.002 ( -0.991 0.000 1.558) 1.847 2.062 ( -0.289 0.000 0.004) 0.289 2.104 ( -1.814 0.000 1.162) 2.154 2.133 ( -3.180 0.000 0.723) 3.261 2.155 ( -3.654 0.000 -0.489) 3.687 2.158 ( -5.059 0.000 -1.741) 5.350 2.233 ( -0.354 0.000 -0.413) 0.544 2.270 ( 0.630 0.000 0.179) 0.655 2.276 ( -0.965 0.000 -2.021) 2.239 2.310 ( -0.464 0.000 0.840) 0.960 2.421 ( 0.291 0.000 0.559) 0.630 2.443 ( -4.606 0.000 0.104) 4.607 2.481 ( -2.575 0.000 1.240) 2.858 2.492 ( -0.898 0.000 -0.875) 1.254 2.685 ( 2.681 0.000 -0.488) 2.725 2.701 ( 1.027 0.000 0.919) 1.378 2.787 ( -1.939 0.000 -0.297) 1.962 2.845 ( -1.996 0.000 -1.455) 2.470 2.865 ( -0.199 0.000 -0.186) 0.272 2.881 ( -0.845 0.000 0.638) 1.059 3.063 ( -4.424 0.000 0.006) 4.424 3.094 ( -4.660 0.000 -0.273) 4.668 3.254 ( 1.693 0.000 -1.436) 2.220 3.280 ( 0.811 0.000 -1.128) 1.389 3.295 ( -1.476 0.000 1.380) 2.021 3.358 ( -1.675 0.000 0.242) 1.693 3.649 ( -0.504 0.000 0.439) 0.668 3.693 ( -0.670 0.000 0.381) 0.771 3.717 ( -1.325 0.000 -0.280) 1.355 3.765 ( -0.904 0.000 -0.175) 0.920 5.634 ( 1.921 0.000 0.218) 1.933 5.635 ( 1.563 0.000 0.097) 1.566 5.854 ( -6.193 0.000 -0.367) 6.204 5.859 ( -6.776 0.000 0.310) 6.783 6.359 ( 0.489 0.000 0.124) 0.504 6.385 ( -1.232 0.000 0.678) 1.406 6.395 ( -1.332 0.000 0.008) 1.332 6.428 ( -1.107 0.000 -1.204) 1.635 6.956 ( 1.496 0.000 -0.169) 1.505 7.003 ( 1.147 0.000 0.605) 1.297 7.016 ( 0.641 0.000 0.687) 0.939 7.032 ( 0.268 0.000 -0.620) 0.676 7.280 ( 0.293 0.000 -0.188) 0.348 7.342 ( -0.496 0.000 0.360) 0.613 7.392 ( 0.556 0.000 0.177) 0.584 7.461 ( 1.053 0.000 -1.114) 1.533 8.117 ( 2.327 0.000 -0.292) 2.345 8.125 ( 2.174 0.000 0.316) 2.197 8.133 ( 1.385 0.000 0.207) 1.401 8.149 ( 1.467 0.000 0.596) 1.584 8.486 ( -1.518 0.000 0.841) 1.735 8.492 ( -1.163 0.000 -0.204) 1.181 8.508 ( -0.691 0.000 -0.985) 1.203 8.565 ( -1.273 0.000 0.340) 1.317 ======================= Grid point 4 (5/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 0.000 0.000 -0.000) 0.000 0.799 ( 0.000 0.000 0.000) 0.000 0.808 ( -0.000 0.000 0.000) 0.000 0.833 ( 0.000 0.000 0.000) 0.000 0.866 ( 0.000 0.000 0.000) 0.000 0.876 ( 0.000 0.000 0.000) 0.000 0.924 ( 0.000 0.000 0.000) 0.000 1.005 ( 0.000 0.000 0.000) 0.000 1.009 ( 0.000 0.000 0.000) 0.000 1.045 ( 0.000 0.000 0.000) 0.000 1.075 ( 0.000 0.000 0.000) 0.000 1.162 ( 0.000 0.000 0.000) 0.000 1.211 ( 0.000 0.000 -0.000) 0.000 1.214 ( -0.000 0.000 0.000) 0.000 1.234 ( 0.000 0.000 0.000) 0.000 1.235 ( 0.000 0.000 0.000) 0.000 1.322 ( -0.000 0.000 -0.000) 0.000 1.341 ( 0.000 0.000 0.000) 0.000 1.374 ( 0.000 0.000 0.000) 0.000 1.409 ( 0.000 0.000 0.000) 0.000 1.420 ( 0.000 0.000 0.000) 0.000 1.471 ( -0.000 0.000 -0.000) 0.000 1.472 ( 0.000 0.000 0.000) 0.000 1.539 ( 0.000 0.000 0.000) 0.000 1.553 ( 0.000 0.000 0.000) 0.000 1.604 ( 0.000 0.000 -0.000) 0.000 1.605 ( 0.000 0.000 0.000) 0.000 1.628 ( 0.000 0.000 0.000) 0.000 1.641 ( 0.000 0.000 0.000) 0.000 1.694 ( -0.000 0.000 0.000) 0.000 1.696 ( 0.000 0.000 0.000) 0.000 1.738 ( 0.000 0.000 0.000) 0.000 1.744 ( 0.000 0.000 0.000) 0.000 1.806 ( -0.000 0.000 0.000) 0.000 1.809 ( 0.000 0.000 -0.000) 0.000 1.835 ( 0.000 0.000 0.000) 0.000 1.915 ( 0.000 0.000 0.000) 0.000 1.957 ( 0.000 0.000 0.000) 0.000 1.960 ( -0.000 0.000 -0.000) 0.000 1.961 ( 0.000 0.000 0.000) 0.000 1.987 ( 0.000 0.000 0.000) 0.000 1.990 ( -0.000 0.000 0.000) 0.000 1.996 ( 0.000 0.000 0.000) 0.000 2.008 ( 0.000 0.000 0.000) 0.000 2.068 ( 0.000 0.000 0.000) 0.000 2.081 ( 0.000 0.000 0.000) 0.000 2.102 ( -0.000 0.000 0.000) 0.000 2.134 ( 0.000 0.000 0.000) 0.000 2.231 ( 0.000 0.000 0.000) 0.000 2.274 ( -0.000 0.000 0.000) 0.000 2.276 ( 0.000 0.000 -0.000) 0.000 2.308 ( 0.000 0.000 0.000) 0.000 2.388 ( 0.000 0.000 0.000) 0.000 2.434 ( 0.000 0.000 0.000) 0.000 2.454 ( -0.000 0.000 0.000) 0.000 2.481 ( 0.000 0.000 0.000) 0.000 2.733 ( 0.000 0.000 0.000) 0.000 2.736 ( 0.000 0.000 0.000) 0.000 2.746 ( 0.000 0.000 0.000) 0.000 2.796 ( 0.000 0.000 0.000) 0.000 2.872 ( 0.000 0.000 0.000) 0.000 2.876 ( 0.000 0.000 0.000) 0.000 3.015 ( 0.000 0.000 0.000) 0.000 3.041 ( 0.000 0.000 0.000) 0.000 3.270 ( -0.000 0.000 0.000) 0.000 3.282 ( 0.000 0.000 0.000) 0.000 3.285 ( 0.000 0.000 0.000) 0.000 3.341 ( 0.000 0.000 0.000) 0.000 3.647 ( 0.000 0.000 0.000) 0.000 3.688 ( 0.000 0.000 0.000) 0.000 3.701 ( 0.000 0.000 0.000) 0.000 3.755 ( 0.000 0.000 0.000) 0.000 5.659 ( 0.000 0.000 0.000) 0.000 5.664 ( 0.000 0.000 0.000) 0.000 5.785 ( 0.000 0.000 0.000) 0.000 5.786 ( 0.000 0.000 0.000) 0.000 6.364 ( 0.000 0.000 -0.000) 0.000 6.373 ( 0.000 0.000 0.000) 0.000 6.381 ( 0.000 0.000 0.000) 0.000 6.415 ( 0.000 0.000 0.000) 0.000 6.969 ( 0.000 0.000 0.000) 0.000 7.016 ( 0.000 0.000 -0.000) 0.000 7.025 ( 0.000 0.000 -0.000) 0.000 7.031 ( 0.000 0.000 0.000) 0.000 7.282 ( 0.000 0.000 0.000) 0.000 7.339 ( 0.000 0.000 0.000) 0.000 7.398 ( 0.000 0.000 0.000) 0.000 7.466 ( 0.000 0.000 0.000) 0.000 8.138 ( -0.000 0.000 0.000) 0.000 8.147 ( 0.000 0.000 -0.000) 0.000 8.148 ( 0.000 0.000 0.000) 0.000 8.165 ( -0.000 0.000 0.000) 0.000 8.474 ( 0.000 0.000 0.000) 0.000 8.480 ( 0.000 0.000 0.000) 0.000 8.499 ( 0.000 0.000 0.000) 0.000 8.555 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 9 (6/42) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.272 ( 0.000 11.486 0.000) 11.486 0.330 ( 0.000 13.562 0.000) 13.562 0.430 ( 0.000 17.837 0.000) 17.837 0.504 ( 0.000 -8.268 0.000) 8.268 0.592 ( 0.000 -9.052 0.000) 9.052 0.783 ( 0.000 -12.278 0.000) 12.278 0.889 ( 0.000 2.367 0.000) 2.367 0.946 ( 0.000 -2.010 0.000) 2.010 0.978 ( 0.000 1.008 0.000) 1.008 1.014 ( 0.000 -2.124 0.000) 2.124 1.042 ( 0.000 -0.076 0.000) 0.076 1.064 ( 0.000 -2.354 0.000) 2.354 1.108 ( 0.000 3.058 0.000) 3.058 1.160 ( 0.000 -0.867 0.000) 0.867 1.203 ( 0.000 2.483 0.000) 2.483 1.213 ( 0.000 1.522 0.000) 1.522 1.257 ( 0.000 2.280 0.000) 2.280 1.273 ( 0.000 0.962 0.000) 0.962 1.273 ( 0.000 0.505 0.000) 0.505 1.304 ( 0.000 -1.527 0.000) 1.527 1.346 ( 0.000 0.314 0.000) 0.314 1.354 ( 0.000 -0.903 0.000) 0.903 1.361 ( 0.000 -0.717 0.000) 0.717 1.381 ( 0.000 -1.708 0.000) 1.708 1.388 ( 0.000 1.405 0.000) 1.405 1.436 ( 0.000 -1.524 0.000) 1.524 1.449 ( 0.000 0.610 0.000) 0.610 1.487 ( 0.000 0.039 0.000) 0.039 1.488 ( 0.000 -0.615 0.000) 0.615 1.516 ( 0.000 -0.589 0.000) 0.589 1.534 ( 0.000 -1.671 0.000) 1.671 1.542 ( 0.000 -2.476 0.000) 2.476 1.634 ( 0.000 3.404 0.000) 3.404 1.659 ( 0.000 1.377 0.000) 1.377 1.719 ( 0.000 0.309 0.000) 0.309 1.730 ( 0.000 -1.038 0.000) 1.038 1.848 ( 0.000 1.032 0.000) 1.032 1.883 ( 0.000 -1.709 0.000) 1.709 1.895 ( 0.000 3.376 0.000) 3.376 1.961 ( 0.000 -0.361 0.000) 0.361 1.976 ( 0.000 0.703 0.000) 0.703 2.000 ( 0.000 -1.528 0.000) 1.528 2.049 ( 0.000 -0.827 0.000) 0.827 2.053 ( 0.000 -0.380 0.000) 0.380 2.177 ( 0.000 1.195 0.000) 1.195 2.213 ( 0.000 -1.634 0.000) 1.634 2.257 ( 0.000 1.121 0.000) 1.121 2.272 ( 0.000 -0.095 0.000) 0.095 2.281 ( 0.000 0.639 0.000) 0.639 2.283 ( 0.000 0.009 0.000) 0.009 2.323 ( 0.000 2.121 0.000) 2.121 2.384 ( 0.000 -2.213 0.000) 2.213 2.460 ( 0.000 0.108 0.000) 0.108 2.476 ( 0.000 -1.399 0.000) 1.399 2.552 ( 0.000 0.826 0.000) 0.826 2.556 ( 0.000 0.472 0.000) 0.472 2.736 ( 0.000 1.620 0.000) 1.620 2.769 ( 0.000 1.731 0.000) 1.731 2.781 ( 0.000 -1.831 0.000) 1.831 2.810 ( 0.000 -1.589 0.000) 1.589 2.951 ( 0.000 0.328 0.000) 0.328 2.961 ( 0.000 -0.439 0.000) 0.439 3.215 ( 0.000 0.306 0.000) 0.306 3.223 ( 0.000 -0.343 0.000) 0.343 3.254 ( 0.000 0.320 0.000) 0.320 3.266 ( 0.000 -0.791 0.000) 0.791 3.372 ( 0.000 2.111 0.000) 2.111 3.416 ( 0.000 -1.518 0.000) 1.518 3.715 ( 0.000 0.499 0.000) 0.499 3.727 ( 0.000 -0.434 0.000) 0.434 3.749 ( 0.000 0.609 0.000) 0.609 3.765 ( 0.000 -0.641 0.000) 0.641 5.612 ( 0.000 0.456 0.000) 0.456 5.624 ( 0.000 -0.589 0.000) 0.589 6.090 ( 0.000 1.043 0.000) 1.043 6.112 ( 0.000 -0.781 0.000) 0.781 6.286 ( 0.000 0.529 0.000) 0.529 6.299 ( 0.000 -0.547 0.000) 0.547 6.447 ( 0.000 0.646 0.000) 0.646 6.463 ( 0.000 -0.666 0.000) 0.666 6.870 ( 0.000 0.190 0.000) 0.190 6.876 ( 0.000 -0.280 0.000) 0.280 6.935 ( 0.000 0.683 0.000) 0.683 6.951 ( 0.000 -0.647 0.000) 0.647 7.290 ( 0.000 0.495 0.000) 0.495 7.304 ( 0.000 -0.644 0.000) 0.644 7.368 ( 0.000 0.434 0.000) 0.434 7.376 ( 0.000 -0.284 0.000) 0.284 8.015 ( 0.000 0.420 0.000) 0.420 8.027 ( 0.000 -0.606 0.000) 0.606 8.054 ( 0.000 0.249 0.000) 0.249 8.058 ( 0.000 -0.049 0.000) 0.049 8.566 ( 0.000 0.665 0.000) 0.665 8.583 ( 0.000 -0.729 0.000) 0.729 8.611 ( 0.000 0.108 0.000) 0.108 8.613 ( 0.000 -0.095 0.000) 0.095 ======================= Grid point 10 (7/42) ======================= q-point: ( 0.12 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.355 ( 1.133 11.259 7.847) 13.770 0.359 ( 7.123 10.215 -3.822) 13.027 0.578 ( 5.367 -7.459 1.754) 9.355 0.596 ( 2.083 -7.950 -1.510) 8.356 0.627 ( 14.842 7.724 5.178) 17.515 0.795 ( 2.803 -4.063 0.696) 4.985 0.880 ( 0.778 2.389 -4.179) 4.876 0.923 ( -1.781 -0.799 -0.067) 1.953 1.015 ( 2.776 -0.704 -2.244) 3.638 1.027 ( 2.939 -2.240 -1.161) 3.874 1.048 ( -0.074 -0.208 2.284) 2.295 1.075 ( 1.535 -2.240 -0.204) 2.723 1.152 ( 2.715 0.118 0.431) 2.752 1.169 ( 0.349 -0.534 -0.222) 0.675 1.213 ( -1.314 1.433 2.721) 3.344 1.221 ( 1.207 -0.092 -0.591) 1.347 1.230 ( 2.872 0.432 0.303) 2.920 1.256 ( -0.904 0.075 1.526) 1.776 1.291 ( 1.111 2.209 -0.171) 2.479 1.330 ( 2.385 0.543 -1.755) 3.011 1.346 ( 4.587 0.141 -3.527) 5.787 1.361 ( 1.432 -2.415 -2.874) 4.018 1.386 ( 0.346 -0.335 1.215) 1.307 1.393 ( 1.580 -0.872 0.522) 1.878 1.423 ( 3.410 1.210 -0.717) 3.689 1.446 ( 1.764 1.293 2.991) 3.705 1.497 ( 0.460 -2.500 1.224) 2.822 1.503 ( 2.133 -2.657 -0.616) 3.462 1.548 ( 1.244 -0.820 0.707) 1.649 1.560 ( 4.428 0.059 1.300) 4.615 1.564 ( 2.158 0.612 3.693) 4.320 1.603 ( 4.923 -1.429 2.301) 5.619 1.643 ( 0.940 3.060 0.823) 3.306 1.674 ( 0.145 1.231 1.662) 2.074 1.731 ( 2.323 0.154 0.522) 2.386 1.755 ( 1.601 -0.838 -0.614) 1.908 1.817 ( 0.235 3.293 -1.223) 3.520 1.861 ( -1.441 0.812 -0.903) 1.884 1.887 ( 0.327 0.915 -1.585) 1.859 1.952 ( -0.373 0.456 -1.633) 1.736 1.964 ( -0.751 0.384 -1.156) 1.431 1.998 ( -1.968 -2.968 0.389) 3.582 2.031 ( -1.158 0.075 0.525) 1.273 2.038 ( -0.270 -0.408 -0.923) 1.045 2.157 ( -1.892 1.685 -1.456) 2.922 2.189 ( -1.941 -0.953 -1.381) 2.566 2.213 ( -0.715 0.486 0.544) 1.021 2.236 ( -0.854 -1.318 0.135) 1.576 2.286 ( 0.000 0.633 -0.011) 0.633 2.295 ( -0.594 -0.026 -0.332) 0.681 2.333 ( 0.652 2.198 -0.388) 2.325 2.388 ( -0.283 -2.157 -3.562) 4.173 2.441 ( -1.620 -0.237 -0.062) 1.638 2.445 ( -0.804 -1.144 0.874) 1.649 2.571 ( -0.211 0.949 1.388) 1.694 2.582 ( -0.659 0.605 1.239) 1.529 2.715 ( -1.707 1.560 -0.691) 2.413 2.741 ( -1.859 -0.086 -0.441) 1.913 2.805 ( 1.101 -0.706 0.461) 1.386 2.816 ( 0.851 -1.291 -0.117) 1.551 2.932 ( -1.875 0.417 -0.780) 2.073 2.942 ( -1.482 -0.484 -0.720) 1.717 3.197 ( -1.695 0.692 0.356) 1.865 3.214 ( -1.598 -0.704 0.313) 1.774 3.251 ( 0.063 0.460 -0.856) 0.974 3.266 ( 0.235 -0.869 -0.647) 1.108 3.360 ( -1.313 2.013 0.352) 2.430 3.402 ( -1.443 -1.489 0.141) 2.078 3.695 ( -1.542 0.780 0.303) 1.755 3.717 ( -1.545 -1.076 0.421) 1.929 3.758 ( 0.544 1.002 0.009) 1.140 3.780 ( 0.579 -0.804 -0.016) 0.991 5.610 ( -0.153 0.405 0.191) 0.473 5.621 ( -0.434 -0.401 0.051) 0.593 6.093 ( -4.358 0.451 1.688) 4.695 6.113 ( -6.148 -1.351 3.166) 7.046 6.306 ( 1.884 0.499 1.278) 2.330 6.326 ( 3.337 -1.346 2.770) 4.540 6.440 ( 0.607 1.902 -1.343) 2.406 6.490 ( 0.996 -2.525 -3.636) 4.538 6.897 ( 1.748 0.623 0.380) 1.895 6.923 ( 1.720 -1.436 0.714) 2.352 6.968 ( 1.567 -0.186 0.310) 1.608 6.974 ( 2.816 -1.440 1.867) 3.673 7.289 ( 0.297 1.266 -0.063) 1.302 7.328 ( 0.999 -2.224 -0.401) 2.471 7.377 ( 0.815 0.482 -0.167) 0.961 7.391 ( 2.423 -0.954 -1.387) 2.950 8.029 ( 1.650 0.267 -0.007) 1.672 8.034 ( 1.252 0.060 0.107) 1.258 8.069 ( 1.509 0.117 0.183) 1.524 8.070 ( 1.405 0.055 0.179) 1.417 8.554 ( -1.179 0.555 -0.230) 1.323 8.560 ( -2.661 1.911 0.398) 3.300 8.570 ( -0.966 -0.089 -0.944) 1.354 8.609 ( -2.191 -1.683 1.133) 2.985 ======================= Grid point 11 (8/42) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( 8.602 7.602 4.525) 12.340 0.507 ( 9.319 5.784 2.396) 11.227 0.657 ( 6.878 -6.397 -3.358) 9.975 0.672 ( 3.641 -7.082 5.504) 9.680 0.827 ( 2.207 1.307 -4.592) 5.260 0.861 ( 2.085 -0.759 -1.430) 2.639 0.895 ( 6.415 3.128 -0.216) 7.140 0.950 ( 5.095 -0.354 0.423) 5.125 1.002 ( -2.659 0.789 -0.104) 2.776 1.021 ( 0.094 1.344 -2.290) 2.657 1.090 ( 1.577 -0.250 -1.062) 1.917 1.133 ( 3.268 -1.815 -0.880) 3.841 1.169 ( 1.366 -0.874 -0.956) 1.882 1.182 ( 2.031 -1.623 -1.383) 2.945 1.216 ( 0.028 1.124 -0.490) 1.227 1.253 ( 2.074 -1.091 0.302) 2.363 1.308 ( 2.154 2.682 -0.357) 3.458 1.331 ( 5.260 -0.557 1.714) 5.560 1.338 ( 2.619 1.433 3.871) 4.889 1.360 ( 1.956 -0.804 0.915) 2.305 1.387 ( 2.664 -2.772 -1.575) 4.155 1.403 ( 2.665 -0.672 -2.787) 3.914 1.416 ( 5.710 -1.168 -1.051) 5.922 1.424 ( 3.524 -0.317 0.165) 3.542 1.479 ( 3.140 0.887 1.500) 3.591 1.518 ( 1.586 -0.506 1.274) 2.096 1.539 ( 2.777 1.667 1.722) 3.668 1.544 ( 1.022 -0.845 5.160) 5.328 1.577 ( 1.563 -1.258 -0.073) 2.008 1.580 ( -1.526 -1.089 2.593) 3.200 1.634 ( 0.979 0.943 0.904) 1.632 1.662 ( 2.130 -0.170 -0.912) 2.324 1.689 ( 3.443 1.989 -0.157) 3.979 1.729 ( 5.301 -1.321 0.703) 5.508 1.784 ( 2.914 1.776 -0.299) 3.426 1.802 ( 3.337 -0.610 -0.615) 3.448 1.837 ( 0.744 1.857 0.529) 2.069 1.848 ( 2.654 0.672 -0.413) 2.769 1.891 ( 1.571 1.871 -1.481) 2.857 1.933 ( -0.152 0.982 -0.483) 1.105 1.950 ( -1.605 -1.298 -0.246) 2.078 1.956 ( -0.820 -0.952 -0.248) 1.281 2.016 ( -1.276 0.188 0.578) 1.414 2.033 ( 0.878 -1.407 -1.260) 2.082 2.123 ( -0.832 1.168 -0.623) 1.563 2.147 ( -1.293 -0.794 -0.663) 1.656 2.214 ( -0.398 -0.140 -0.476) 0.636 2.229 ( 0.048 -0.997 -1.082) 1.472 2.275 ( -1.487 1.460 -1.306) 2.459 2.280 ( -0.965 0.834 0.283) 1.306 2.312 ( -2.297 -0.212 0.808) 2.444 2.324 ( -3.771 -1.186 -1.916) 4.393 2.424 ( -0.701 0.377 0.943) 1.234 2.446 ( -0.457 -1.694 0.894) 1.969 2.547 ( -3.019 0.803 0.415) 3.152 2.553 ( -2.896 0.810 0.458) 3.042 2.684 ( -0.489 1.195 -1.204) 1.765 2.703 ( -1.327 -0.300 -0.656) 1.511 2.815 ( -0.497 0.111 0.325) 0.604 2.832 ( 0.721 -1.145 0.061) 1.355 2.894 ( -1.594 -0.040 -0.197) 1.606 2.899 ( -2.221 -0.575 -0.916) 2.470 3.152 ( -3.934 0.749 0.449) 4.030 3.168 ( -3.902 -0.617 0.345) 3.966 3.248 ( 0.721 0.571 -1.305) 1.596 3.265 ( 0.433 -0.833 -1.099) 1.445 3.337 ( -1.522 1.689 0.523) 2.333 3.374 ( -1.807 -1.324 0.260) 2.255 3.672 ( -1.244 0.842 0.515) 1.588 3.693 ( -1.283 -0.918 0.550) 1.671 3.755 ( -0.814 0.973 -0.161) 1.278 3.776 ( -0.817 -0.728 -0.224) 1.117 5.613 ( 0.421 0.211 0.210) 0.516 5.617 ( 0.215 -0.155 0.064) 0.273 5.984 ( -7.486 0.228 0.216) 7.492 5.990 ( -8.109 -0.263 0.836) 8.156 6.355 ( 1.331 1.283 1.726) 2.529 6.382 ( 0.360 -0.801 2.672) 2.813 6.425 ( -0.877 0.799 -1.665) 2.045 6.454 ( -1.448 -1.514 -2.924) 3.597 6.933 ( 2.131 0.893 -0.125) 2.314 6.957 ( 1.878 -0.994 0.295) 2.145 7.000 ( 1.280 0.459 0.713) 1.536 7.016 ( 1.005 -0.928 0.624) 1.504 7.293 ( 0.221 1.390 -0.159) 1.416 7.330 ( -0.343 -1.549 0.176) 1.596 7.393 ( 1.077 1.039 -0.138) 1.503 7.423 ( 2.104 -1.544 -1.471) 2.995 8.071 ( 2.842 0.134 -0.140) 2.849 8.074 ( 2.717 -0.081 0.253) 2.730 8.103 ( 2.038 0.224 0.233) 2.063 8.108 ( 2.106 -0.125 0.620) 2.199 8.520 ( -2.196 0.554 0.204) 2.274 8.524 ( -2.141 0.185 0.174) 2.156 8.544 ( -1.040 0.851 -0.773) 1.550 8.576 ( -1.933 -1.414 0.568) 2.462 ======================= Grid point 12 (9/42) ======================= q-point: ( 0.38 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( 8.090 2.484 1.152) 8.541 0.691 ( 7.904 3.969 4.593) 9.966 0.763 ( 6.112 -3.495 -1.466) 7.192 0.798 ( 5.408 -2.739 2.778) 6.668 0.842 ( 2.005 -0.213 -2.606) 3.295 0.857 ( 0.418 -0.994 2.113) 2.372 0.945 ( -1.983 1.988 -0.519) 2.856 0.975 ( -0.411 0.882 0.621) 1.154 1.014 ( 3.700 0.978 -0.498) 3.860 1.042 ( 3.690 -1.130 -1.893) 4.299 1.081 ( 0.220 1.429 -3.510) 3.796 1.143 ( 1.350 -2.466 -2.396) 3.694 1.200 ( -1.336 1.487 0.824) 2.162 1.216 ( 2.692 0.134 -1.810) 3.247 1.239 ( 2.972 -1.973 -1.593) 3.907 1.258 ( -0.445 -2.464 -0.968) 2.685 1.298 ( -1.028 2.716 -0.854) 3.027 1.331 ( -0.934 0.825 -1.141) 1.690 1.365 ( -1.398 -0.788 0.628) 1.723 1.385 ( -1.373 -2.719 -0.475) 3.083 1.425 ( 0.927 0.159 0.228) 0.968 1.451 ( 0.566 -1.759 1.079) 2.139 1.499 ( 0.413 0.763 1.059) 1.369 1.522 ( 2.962 -0.165 0.127) 2.969 1.527 ( 4.083 0.225 -0.304) 4.101 1.552 ( 4.908 -1.410 -1.568) 5.342 1.572 ( 0.431 2.067 -0.045) 2.112 1.600 ( 2.188 1.398 2.741) 3.776 1.618 ( 1.086 -0.878 4.461) 4.675 1.635 ( 2.421 -0.563 2.966) 3.870 1.669 ( 3.467 0.876 0.717) 3.647 1.709 ( 5.226 -1.821 0.731) 5.582 1.763 ( 1.321 1.094 0.866) 1.921 1.777 ( 0.600 0.322 0.207) 0.711 1.835 ( -2.695 0.544 -0.344) 2.771 1.843 ( 1.086 0.400 -0.622) 1.314 1.857 ( 4.785 -0.008 -0.515) 4.812 1.879 ( 2.792 -1.006 -1.636) 3.389 1.939 ( 4.864 1.409 -1.006) 5.163 1.948 ( 2.650 1.330 -1.153) 3.181 1.948 ( 3.116 1.535 -0.559) 3.518 1.978 ( 1.900 -0.736 0.984) 2.263 2.002 ( -0.951 0.369 0.723) 1.251 2.035 ( 0.098 -2.020 -1.033) 2.271 2.110 ( -2.051 0.540 1.496) 2.596 2.124 ( -2.215 -0.545 1.209) 2.582 2.157 ( -4.134 0.436 -1.298) 4.355 2.170 ( -5.828 -0.057 -1.974) 6.153 2.240 ( -0.330 0.854 0.185) 0.934 2.263 ( -1.073 -0.858 -0.632) 1.512 2.277 ( 0.628 0.573 -0.196) 0.872 2.298 ( -0.319 -1.008 0.452) 1.149 2.418 ( -1.022 0.161 0.676) 1.235 2.433 ( -1.580 -0.997 0.767) 2.020 2.486 ( -2.976 1.119 -0.148) 3.182 2.504 ( -2.310 -0.058 -0.088) 2.312 2.690 ( 1.742 0.432 -0.194) 1.805 2.700 ( 1.155 -0.246 0.429) 1.256 2.794 ( -1.565 0.822 -0.628) 1.876 2.824 ( -1.652 -1.536 -1.203) 2.556 2.868 ( -0.200 0.294 0.046) 0.358 2.876 ( -0.592 -0.342 0.447) 0.817 3.072 ( -4.501 0.702 -0.054) 4.555 3.087 ( -4.608 -0.530 -0.196) 4.642 3.258 ( 1.346 0.357 -1.162) 1.814 3.269 ( 0.869 -0.552 -0.751) 1.274 3.316 ( -1.335 1.333 0.619) 1.985 3.345 ( -1.559 -1.085 0.342) 1.930 3.659 ( -0.602 0.776 0.374) 1.051 3.679 ( -0.737 -0.893 0.302) 1.197 3.734 ( -1.097 1.080 -0.166) 1.548 3.756 ( -0.949 -0.756 -0.157) 1.223 5.634 ( 1.814 0.032 0.179) 1.823 5.635 ( 1.634 -0.018 0.117) 1.639 5.855 ( -6.337 0.106 -0.206) 6.341 5.858 ( -6.627 -0.099 0.132) 6.629 6.375 ( 0.002 1.134 0.849) 1.417 6.387 ( -1.338 0.080 1.399) 1.938 6.394 ( -1.055 0.027 -1.102) 1.526 6.413 ( -0.741 -1.207 -1.496) 2.060 6.966 ( 1.413 0.835 -0.092) 1.644 6.989 ( 1.224 -1.029 0.180) 1.610 7.021 ( 0.613 0.411 0.545) 0.918 7.030 ( 0.470 -0.258 -0.031) 0.537 7.295 ( 0.107 1.171 -0.142) 1.184 7.324 ( -0.278 -1.251 0.124) 1.287 7.410 ( 0.738 1.310 -0.014) 1.503 7.443 ( 1.051 -1.395 -0.675) 1.873 8.118 ( 2.262 0.092 -0.206) 2.273 8.122 ( 2.136 -0.210 0.048) 2.147 8.139 ( 1.454 0.352 0.397) 1.548 8.146 ( 1.443 -0.252 0.540) 1.561 8.487 ( -1.475 0.091 0.231) 1.496 8.490 ( -1.429 -0.142 -0.186) 1.448 8.524 ( -0.717 1.156 -0.291) 1.391 8.551 ( -1.075 -1.092 0.199) 1.545 ======================= Grid point 13 (10/42) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( -0.000 0.832 0.000) 0.832 0.790 ( 0.000 -0.290 -0.000) 0.290 0.816 ( 0.000 -0.161 0.000) 0.161 0.836 ( -0.000 1.525 0.000) 1.525 0.869 ( 0.000 -3.139 0.000) 3.139 0.881 ( 0.000 -0.312 0.000) 0.312 0.926 ( 0.000 3.040 0.000) 3.040 0.995 ( 0.000 -1.296 -0.000) 1.296 1.044 ( -0.000 1.947 0.000) 1.947 1.055 ( 0.000 2.460 -0.000) 2.460 1.094 ( -0.000 0.426 0.000) 0.426 1.140 ( 0.000 -1.874 0.000) 1.874 1.191 ( 0.000 -1.155 -0.000) 1.155 1.198 ( -0.000 -1.776 0.000) 1.776 1.237 ( -0.000 1.210 0.000) 1.210 1.251 ( 0.000 0.335 0.000) 0.335 1.309 ( 0.000 -0.966 -0.000) 0.966 1.318 ( 0.000 -0.596 0.000) 0.596 1.356 ( 0.000 -1.773 0.000) 1.773 1.357 ( -0.000 -1.452 -0.000) 1.452 1.430 ( -0.000 -0.942 0.000) 0.942 1.438 ( 0.000 -0.525 0.000) 0.525 1.500 ( 0.000 1.759 0.000) 1.759 1.545 ( 0.000 -1.959 0.000) 1.959 1.570 ( 0.000 2.607 0.000) 2.607 1.593 ( 0.000 0.089 0.000) 0.089 1.603 ( -0.000 -0.234 0.000) 0.234 1.626 ( 0.000 -1.060 0.000) 1.060 1.657 ( 0.000 1.118 0.000) 1.118 1.683 ( -0.000 -1.058 0.000) 1.058 1.724 ( 0.000 1.893 0.000) 1.893 1.747 ( -0.000 1.037 0.000) 1.037 1.759 ( 0.000 -2.033 0.000) 2.033 1.766 ( 0.000 0.962 0.000) 0.962 1.812 ( 0.000 0.394 -0.000) 0.394 1.830 ( 0.000 -1.187 0.000) 1.187 1.945 ( 0.000 1.275 0.000) 1.275 1.955 ( 0.000 -0.074 0.000) 0.074 1.972 ( 0.000 -0.083 -0.000) 0.083 1.973 ( -0.000 0.137 0.000) 0.137 1.983 ( 0.000 0.468 0.000) 0.468 1.990 ( -0.000 0.458 0.000) 0.458 2.003 ( 0.000 0.642 0.000) 0.642 2.013 ( 0.000 0.053 0.000) 0.053 2.057 ( 0.000 0.483 0.000) 0.483 2.084 ( 0.000 -1.381 -0.000) 1.381 2.103 ( -0.000 0.874 0.000) 0.874 2.122 ( 0.000 -0.823 0.000) 0.823 2.246 ( 0.000 1.149 0.000) 1.149 2.269 ( -0.000 -0.642 0.000) 0.642 2.275 ( 0.000 0.248 0.000) 0.248 2.293 ( 0.000 -1.129 0.000) 1.129 2.398 ( 0.000 0.987 0.000) 0.987 2.429 ( 0.000 -1.560 0.000) 1.560 2.456 ( 0.000 1.477 0.000) 1.477 2.481 ( 0.000 -0.472 0.000) 0.472 2.719 ( 0.000 -0.121 0.000) 0.121 2.730 ( 0.000 -0.967 0.000) 0.967 2.764 ( 0.000 1.347 0.000) 1.347 2.789 ( 0.000 -0.746 0.000) 0.746 2.872 ( 0.000 0.011 0.000) 0.011 2.874 ( 0.000 -0.131 0.000) 0.131 3.023 ( 0.000 0.605 0.000) 0.605 3.036 ( 0.000 -0.442 0.000) 0.442 3.269 ( 0.000 0.180 0.000) 0.180 3.277 ( 0.000 -0.406 0.000) 0.406 3.304 ( 0.000 1.211 0.000) 1.211 3.330 ( 0.000 -0.949 0.000) 0.949 3.655 ( 0.000 0.646 0.000) 0.646 3.673 ( 0.000 -0.830 0.000) 0.830 3.722 ( 0.000 1.199 0.000) 1.199 3.746 ( 0.000 -0.801 0.000) 0.801 5.661 ( 0.000 0.084 0.000) 0.084 5.663 ( 0.000 -0.099 0.000) 0.099 5.785 ( 0.000 0.017 0.000) 0.017 5.786 ( 0.000 -0.006 0.000) 0.006 6.375 ( 0.000 0.161 0.000) 0.161 6.377 ( 0.000 1.058 -0.000) 1.058 6.379 ( -0.000 -0.170 0.000) 0.170 6.403 ( 0.000 -0.993 -0.000) 0.993 6.978 ( 0.000 0.787 0.000) 0.787 7.000 ( 0.000 -1.024 0.000) 1.024 7.030 ( 0.000 0.295 0.000) 0.295 7.034 ( 0.000 -0.015 0.000) 0.015 7.295 ( 0.000 1.045 0.000) 1.045 7.322 ( 0.000 -1.174 0.000) 1.174 7.416 ( 0.000 1.372 0.000) 1.372 7.450 ( 0.000 -1.316 0.000) 1.316 8.139 ( -0.000 0.067 0.000) 0.067 8.142 ( 0.000 -0.192 -0.000) 0.192 8.154 ( 0.000 0.339 -0.000) 0.339 8.162 ( -0.000 -0.263 0.000) 0.263 8.474 ( 0.000 0.002 -0.000) 0.002 8.476 ( 0.000 -0.175 0.000) 0.175 8.516 ( 0.000 1.170 0.000) 1.170 8.542 ( 0.000 -1.010 0.000) 1.010 ======================= Grid point 27 (11/42) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.240 ( 9.013 0.000 11.861) 14.897 0.261 ( -1.891 0.000 13.025) 13.161 0.431 ( -5.619 0.000 20.992) 21.731 0.601 ( 0.933 0.000 -0.692) 1.161 0.682 ( -1.805 0.000 -1.812) 2.557 0.786 ( 2.685 0.000 -10.595) 10.930 0.819 ( -2.284 0.000 -2.770) 3.590 0.960 ( 0.529 0.000 -0.084) 0.535 0.965 ( -2.020 0.000 2.366) 3.111 0.997 ( 2.744 0.000 -5.194) 5.874 0.999 ( 2.767 0.000 -4.760) 5.506 1.097 ( 1.122 0.000 0.200) 1.140 1.118 ( 3.443 0.000 -9.838) 10.423 1.137 ( 1.546 0.000 1.575) 2.207 1.181 ( 2.181 0.000 1.235) 2.506 1.196 ( -0.317 0.000 3.165) 3.180 1.231 ( -0.011 0.000 2.213) 2.214 1.249 ( -3.323 0.000 1.714) 3.739 1.297 ( -3.622 0.000 0.910) 3.735 1.302 ( -2.663 0.000 0.376) 2.690 1.331 ( -2.491 0.000 0.558) 2.553 1.343 ( 4.439 0.000 2.586) 5.138 1.375 ( 1.668 0.000 -1.410) 2.185 1.376 ( -1.027 0.000 -3.214) 3.374 1.412 ( -0.099 0.000 -1.791) 1.794 1.458 ( 2.433 0.000 1.813) 3.034 1.486 ( 1.424 0.000 0.135) 1.430 1.510 ( -1.905 0.000 0.156) 1.911 1.523 ( 2.721 0.000 0.574) 2.781 1.547 ( 5.671 0.000 3.466) 6.647 1.558 ( -1.563 0.000 0.046) 1.564 1.641 ( 0.920 0.000 5.119) 5.201 1.643 ( 2.059 0.000 -0.885) 2.241 1.646 ( 3.642 0.000 -1.778) 4.053 1.666 ( -1.127 0.000 -2.201) 2.473 1.711 ( -0.570 0.000 4.269) 4.307 1.757 ( -1.430 0.000 -0.526) 1.524 1.853 ( -7.244 0.000 -0.918) 7.302 1.910 ( -1.298 0.000 -1.844) 2.255 1.953 ( -1.426 0.000 2.456) 2.840 1.978 ( 0.462 0.000 -1.028) 1.127 1.991 ( 0.660 0.000 -1.025) 1.219 2.034 ( 0.908 0.000 1.921) 2.124 2.083 ( -0.473 0.000 -0.688) 0.835 2.160 ( -2.003 0.000 -0.281) 2.023 2.206 ( -0.833 0.000 -2.861) 2.979 2.209 ( 1.152 0.000 -0.188) 1.167 2.256 ( 3.235 0.000 0.294) 3.248 2.275 ( -0.011 0.000 -0.268) 0.268 2.292 ( -0.086 0.000 1.309) 1.312 2.310 ( -2.513 0.000 -2.942) 3.870 2.314 ( 0.217 0.000 0.796) 0.825 2.457 ( -0.053 0.000 -0.636) 0.638 2.522 ( -0.776 0.000 -1.561) 1.743 2.550 ( 0.360 0.000 1.254) 1.305 2.579 ( 0.717 0.000 0.848) 1.111 2.725 ( -1.160 0.000 0.861) 1.445 2.749 ( 0.335 0.000 0.315) 0.460 2.806 ( 1.246 0.000 0.077) 1.249 2.822 ( -0.157 0.000 -0.885) 0.899 2.932 ( -0.339 0.000 -1.167) 1.216 2.954 ( -1.321 0.000 -1.152) 1.753 3.203 ( 0.352 0.000 0.360) 0.504 3.230 ( 0.798 0.000 0.225) 0.829 3.249 ( -0.535 0.000 -0.098) 0.544 3.275 ( -0.618 0.000 -0.690) 0.926 3.358 ( -0.170 0.000 1.725) 1.733 3.445 ( -0.627 0.000 -0.348) 0.717 3.712 ( -0.233 0.000 0.675) 0.714 3.730 ( 0.109 0.000 0.040) 0.116 3.742 ( 2.738 0.000 -0.733) 2.834 3.768 ( -1.226 0.000 -0.494) 1.322 5.609 ( 0.089 0.000 0.298) 0.311 5.629 ( -0.032 0.000 -0.284) 0.286 6.135 ( 1.070 0.000 2.017) 2.284 6.220 ( 15.240 0.000 -0.916) 15.267 6.290 ( 4.267 0.000 0.876) 4.356 6.310 ( -0.029 0.000 0.337) 0.338 6.380 ( -0.880 0.000 0.237) 0.911 6.485 ( -10.249 0.000 -1.977) 10.438 6.878 ( 0.060 0.000 0.072) 0.093 6.911 ( 7.731 0.000 -0.760) 7.768 6.939 ( -0.504 0.000 1.139) 1.245 6.966 ( 1.670 0.000 0.447) 1.729 7.275 ( -0.008 0.000 0.525) 0.525 7.323 ( -3.614 0.000 -0.588) 3.662 7.364 ( -0.232 0.000 0.266) 0.353 7.381 ( 0.078 0.000 0.092) 0.120 8.007 ( 0.323 0.000 0.375) 0.495 8.054 ( -0.130 0.000 -0.388) 0.410 8.060 ( 0.337 0.000 0.850) 0.914 8.104 ( -4.814 0.000 -0.549) 4.845 8.523 ( 0.547 0.000 0.252) 0.603 8.555 ( -0.219 0.000 -0.330) 0.396 8.600 ( -0.872 0.000 0.708) 1.123 8.665 ( 3.500 0.000 -1.069) 3.659 ======================= Grid point 28 (12/42) ======================= q-point: ( 0.12 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.381 ( 4.245 0.000 11.511) 12.269 0.424 ( 0.587 0.000 14.836) 14.848 0.629 ( 1.793 0.000 -5.778) 6.050 0.658 ( 13.429 0.000 7.363) 15.315 0.673 ( 4.682 0.000 -3.382) 5.775 0.740 ( 1.687 0.000 -6.762) 6.969 0.760 ( -0.569 0.000 -1.030) 1.176 0.950 ( -2.394 0.000 3.532) 4.267 0.955 ( 1.660 0.000 -3.654) 4.013 1.025 ( 1.790 0.000 -2.824) 3.344 1.043 ( 4.296 0.000 -2.353) 4.898 1.128 ( 2.959 0.000 -6.649) 7.278 1.164 ( 4.070 0.000 1.013) 4.194 1.175 ( 2.356 0.000 2.003) 3.093 1.201 ( -1.931 0.000 0.628) 2.030 1.201 ( -2.539 0.000 0.733) 2.642 1.229 ( 3.810 0.000 0.035) 3.811 1.265 ( 4.513 0.000 -0.877) 4.598 1.296 ( 1.491 0.000 0.213) 1.506 1.300 ( 4.484 0.000 2.172) 4.982 1.325 ( 0.799 0.000 -0.099) 0.805 1.345 ( 0.865 0.000 -3.007) 3.129 1.365 ( -0.262 0.000 -1.373) 1.398 1.433 ( 2.078 0.000 -1.544) 2.589 1.444 ( 0.444 0.000 3.036) 3.068 1.479 ( 4.207 0.000 -1.942) 4.634 1.500 ( 3.394 0.000 1.771) 3.828 1.509 ( 0.783 0.000 -2.209) 2.343 1.574 ( 1.333 0.000 3.736) 3.967 1.620 ( 3.587 0.000 -3.706) 5.158 1.622 ( 1.530 0.000 1.929) 2.462 1.638 ( 2.225 0.000 0.817) 2.370 1.669 ( 0.100 0.000 2.886) 2.888 1.690 ( 1.418 0.000 -2.256) 2.665 1.696 ( 0.402 0.000 5.768) 5.782 1.737 ( 1.289 0.000 -0.161) 1.299 1.742 ( 1.062 0.000 2.926) 3.112 1.806 ( 0.473 0.000 -2.895) 2.933 1.878 ( -0.547 0.000 -1.857) 1.936 1.942 ( -1.224 0.000 2.970) 3.212 1.979 ( 1.352 0.000 -2.788) 3.098 1.993 ( -0.579 0.000 1.230) 1.359 2.054 ( -2.876 0.000 0.207) 2.883 2.056 ( -0.150 0.000 1.788) 1.794 2.114 ( -1.609 0.000 -0.247) 1.628 2.161 ( -0.827 0.000 -2.595) 2.724 2.214 ( 0.433 0.000 -1.817) 1.868 2.222 ( -2.167 0.000 -1.805) 2.820 2.271 ( -0.412 0.000 0.236) 0.475 2.282 ( 0.068 0.000 0.537) 0.541 2.333 ( 0.551 0.000 0.970) 1.116 2.349 ( 0.421 0.000 -1.636) 1.690 2.447 ( -0.770 0.000 0.562) 0.953 2.497 ( -0.701 0.000 -1.348) 1.520 2.552 ( -1.087 0.000 0.752) 1.321 2.582 ( -1.313 0.000 0.643) 1.462 2.695 ( -2.439 0.000 0.712) 2.540 2.737 ( -1.957 0.000 0.044) 1.958 2.825 ( 0.269 0.000 -0.539) 0.602 2.827 ( 1.301 0.000 -0.731) 1.492 2.917 ( -0.508 0.000 0.308) 0.594 2.922 ( -1.026 0.000 -1.682) 1.970 3.204 ( -1.261 0.000 1.223) 1.757 3.227 ( -1.170 0.000 -0.896) 1.473 3.230 ( -1.568 0.000 0.395) 1.617 3.259 ( -0.133 0.000 -1.565) 1.570 3.356 ( -1.418 0.000 1.891) 2.364 3.422 ( -1.486 0.000 -0.069) 1.487 3.692 ( -1.555 0.000 0.287) 1.581 3.733 ( -1.502 0.000 -0.301) 1.532 3.746 ( 0.431 0.000 0.324) 0.539 3.775 ( 1.068 0.000 -1.167) 1.582 5.611 ( -0.092 0.000 0.327) 0.340 5.622 ( -0.399 0.000 -0.229) 0.461 6.104 ( -5.922 0.000 0.269) 5.928 6.163 ( -8.551 0.000 -0.383) 8.560 6.310 ( 1.395 0.000 -0.174) 1.406 6.408 ( 0.280 0.000 -1.213) 1.245 6.414 ( 1.961 0.000 1.618) 2.542 6.428 ( 3.522 0.000 -1.932) 4.018 6.884 ( 0.971 0.000 -0.532) 1.107 6.951 ( 1.696 0.000 -1.722) 2.417 6.956 ( 1.235 0.000 1.300) 1.793 7.035 ( 1.840 0.000 -1.129) 2.159 7.278 ( -0.201 0.000 0.547) 0.582 7.328 ( 3.374 0.000 -2.199) 4.027 7.369 ( 0.542 0.000 0.409) 0.679 7.384 ( 0.015 0.000 0.202) 0.202 8.034 ( 2.057 0.000 0.618) 2.148 8.041 ( -0.109 0.000 0.243) 0.267 8.073 ( 0.883 0.000 0.405) 0.971 8.087 ( 1.624 0.000 1.221) 2.031 8.529 ( -0.248 0.000 0.405) 0.475 8.538 ( -1.125 0.000 -0.652) 1.300 8.574 ( -2.391 0.000 0.363) 2.419 8.650 ( -2.410 0.000 -0.314) 2.431 ======================= Grid point 29 (13/42) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( 8.153 0.000 8.016) 11.434 0.585 ( 5.337 0.000 11.922) 13.062 0.634 ( 4.874 0.000 -6.750) 8.326 0.726 ( 5.001 0.000 -1.233) 5.150 0.753 ( 4.130 0.000 -3.842) 5.641 0.817 ( 5.633 0.000 -1.155) 5.750 0.886 ( 9.215 0.000 -1.581) 9.349 0.955 ( 0.201 0.000 4.528) 4.533 0.974 ( 3.465 0.000 -3.553) 4.962 1.007 ( -2.423 0.000 0.448) 2.465 1.076 ( 0.194 0.000 -0.720) 0.745 1.123 ( 2.492 0.000 -1.002) 2.686 1.157 ( -1.894 0.000 -0.201) 1.904 1.186 ( 0.255 0.000 -2.198) 2.212 1.193 ( 0.547 0.000 -1.622) 1.712 1.250 ( 1.231 0.000 -4.400) 4.569 1.275 ( 1.245 0.000 1.443) 1.906 1.300 ( 0.305 0.000 -0.814) 0.869 1.345 ( 1.478 0.000 -1.388) 2.028 1.369 ( 5.849 0.000 -2.036) 6.194 1.394 ( 3.344 0.000 -0.650) 3.407 1.422 ( 9.786 0.000 -1.240) 9.864 1.424 ( 5.140 0.000 1.448) 5.340 1.446 ( 3.314 0.000 -1.638) 3.697 1.471 ( 2.741 0.000 1.726) 3.239 1.521 ( -0.735 0.000 -2.857) 2.950 1.539 ( 2.796 0.000 2.097) 3.495 1.578 ( 7.028 0.000 -1.505) 7.187 1.595 ( -3.288 0.000 3.441) 4.759 1.649 ( -1.050 0.000 2.160) 2.401 1.653 ( 3.618 0.000 0.949) 3.740 1.678 ( 0.687 0.000 -0.828) 1.076 1.704 ( 3.016 0.000 0.531) 3.062 1.739 ( 6.370 0.000 -3.541) 7.289 1.743 ( -0.512 0.000 5.491) 5.514 1.797 ( 4.645 0.000 1.053) 4.763 1.805 ( 5.436 0.000 0.262) 5.442 1.813 ( 1.304 0.000 0.269) 1.331 1.852 ( -1.055 0.000 -0.697) 1.264 1.943 ( -2.973 0.000 -3.302) 4.444 1.943 ( -1.630 0.000 1.750) 2.391 1.993 ( -1.185 0.000 1.264) 1.733 2.032 ( 1.211 0.000 0.573) 1.340 2.056 ( -1.437 0.000 2.148) 2.584 2.117 ( 1.281 0.000 1.285) 1.815 2.148 ( 1.109 0.000 -1.373) 1.765 2.183 ( -0.943 0.000 -1.391) 1.680 2.206 ( 0.028 0.000 -1.451) 1.452 2.249 ( -2.894 0.000 0.609) 2.958 2.273 ( -1.464 0.000 0.568) 1.570 2.303 ( -3.262 0.000 -2.062) 3.859 2.341 ( -0.434 0.000 1.544) 1.604 2.441 ( -0.829 0.000 1.098) 1.376 2.478 ( -0.202 0.000 -1.509) 1.523 2.528 ( -1.772 0.000 0.144) 1.777 2.534 ( -4.096 0.000 -0.400) 4.115 2.668 ( -0.696 0.000 1.092) 1.295 2.708 ( -0.762 0.000 0.729) 1.054 2.808 ( -1.183 0.000 -0.863) 1.464 2.839 ( 0.369 0.000 -0.730) 0.818 2.885 ( -1.814 0.000 -1.166) 2.156 2.912 ( -1.106 0.000 1.083) 1.548 3.151 ( -4.622 0.000 0.347) 4.635 3.175 ( -4.336 0.000 -0.511) 4.366 3.223 ( 0.643 0.000 -0.093) 0.649 3.251 ( 0.589 0.000 -1.104) 1.251 3.344 ( -1.549 0.000 2.098) 2.608 3.393 ( -1.676 0.000 0.003) 1.676 3.667 ( -1.242 0.000 -0.063) 1.244 3.707 ( -1.118 0.000 -0.605) 1.271 3.741 ( -1.156 0.000 0.306) 1.195 3.772 ( -0.345 0.000 -0.751) 0.826 5.615 ( 0.456 0.000 0.226) 0.509 5.618 ( 0.318 0.000 -0.111) 0.337 5.973 ( -7.508 0.000 -0.714) 7.542 6.004 ( -8.640 0.000 -0.018) 8.640 6.331 ( 1.177 0.000 -1.390) 1.821 6.393 ( -0.464 0.000 -2.554) 2.596 6.442 ( -0.900 0.000 2.633) 2.782 6.443 ( -0.451 0.000 0.640) 0.783 6.910 ( 2.385 0.000 -0.731) 2.494 6.972 ( 2.135 0.000 -1.915) 2.868 6.994 ( 1.508 0.000 1.332) 2.012 7.041 ( -0.101 0.000 0.108) 0.148 7.277 ( -0.115 0.000 0.265) 0.289 7.348 ( 0.289 0.000 -1.159) 1.194 7.386 ( 0.748 0.000 0.779) 1.080 7.403 ( 2.473 0.000 -1.174) 2.738 8.066 ( 2.441 0.000 -0.225) 2.451 8.082 ( 2.683 0.000 0.337) 2.704 8.104 ( 2.030 0.000 0.247) 2.045 8.129 ( 1.851 0.000 1.084) 2.145 8.509 ( -1.369 0.000 -0.784) 1.577 8.517 ( -1.395 0.000 -0.673) 1.549 8.533 ( -2.104 0.000 1.128) 2.387 8.604 ( -2.403 0.000 0.159) 2.408 ======================= Grid point 30 (14/42) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 4.813 0.000 -5.936) 7.642 0.760 ( 5.155 0.000 6.453) 8.259 0.793 ( 5.968 0.000 6.651) 8.936 0.811 ( 4.433 0.000 -1.624) 4.721 0.813 ( 4.414 0.000 -0.263) 4.422 0.916 ( 5.377 0.000 1.301) 5.532 0.944 ( -4.679 0.000 1.837) 5.027 0.957 ( 1.796 0.000 -4.292) 4.653 1.030 ( 1.488 0.000 6.052) 6.232 1.047 ( 4.758 0.000 0.469) 4.781 1.049 ( 0.731 0.000 -2.033) 2.161 1.142 ( -0.203 0.000 0.493) 0.533 1.150 ( -1.737 0.000 -1.624) 2.378 1.184 ( 0.732 0.000 -3.446) 3.523 1.187 ( 2.403 0.000 -4.037) 4.698 1.234 ( 4.465 0.000 -1.653) 4.761 1.283 ( -1.280 0.000 -0.298) 1.314 1.305 ( 0.280 0.000 0.269) 0.388 1.367 ( 2.812 0.000 -2.209) 3.576 1.418 ( 2.072 0.000 -5.264) 5.657 1.433 ( -0.810 0.000 0.677) 1.056 1.458 ( 1.066 0.000 -1.077) 1.515 1.471 ( 4.413 0.000 -1.150) 4.560 1.513 ( -1.269 0.000 1.513) 1.975 1.553 ( 0.943 0.000 1.350) 1.647 1.559 ( 0.181 0.000 1.702) 1.711 1.592 ( 1.288 0.000 1.668) 2.107 1.596 ( 5.281 0.000 0.331) 5.292 1.641 ( 3.248 0.000 1.029) 3.407 1.666 ( 0.257 0.000 -2.360) 2.374 1.707 ( 4.942 0.000 1.050) 5.052 1.745 ( 4.409 0.000 1.015) 4.524 1.763 ( -1.254 0.000 3.083) 3.328 1.793 ( 1.816 0.000 2.797) 3.335 1.806 ( 2.748 0.000 -2.896) 3.992 1.820 ( -0.645 0.000 -2.321) 2.409 1.827 ( 3.735 0.000 -2.852) 4.700 1.876 ( -0.880 0.000 0.502) 1.013 1.882 ( 1.912 0.000 -1.095) 2.203 1.909 ( 3.123 0.000 -0.147) 3.126 1.939 ( 3.880 0.000 0.843) 3.971 1.986 ( 0.775 0.000 -0.421) 0.882 2.031 ( -2.822 0.000 0.931) 2.972 2.059 ( 0.739 0.000 0.360) 0.821 2.117 ( -4.345 0.000 -1.082) 4.478 2.144 ( -1.385 0.000 -0.311) 1.419 2.152 ( -4.659 0.000 2.034) 5.084 2.180 ( -0.903 0.000 2.419) 2.582 2.220 ( 0.414 0.000 -0.982) 1.065 2.234 ( -1.629 0.000 -2.324) 2.838 2.272 ( 1.919 0.000 0.274) 1.939 2.344 ( -1.279 0.000 2.794) 3.072 2.432 ( -0.739 0.000 0.630) 0.971 2.444 ( -4.847 0.000 -0.158) 4.849 2.469 ( 0.400 0.000 -1.279) 1.340 2.491 ( -2.374 0.000 -0.182) 2.381 2.697 ( 2.443 0.000 1.382) 2.806 2.729 ( 1.419 0.000 1.790) 2.284 2.774 ( -1.827 0.000 -0.591) 1.921 2.808 ( -2.150 0.000 -2.109) 3.012 2.864 ( 0.117 0.000 -0.045) 0.126 2.892 ( -1.477 0.000 0.196) 1.490 3.067 ( -4.519 0.000 0.396) 4.536 3.086 ( -4.358 0.000 -0.391) 4.376 3.240 ( 1.130 0.000 0.194) 1.147 3.265 ( 1.406 0.000 -0.196) 1.419 3.333 ( -1.742 0.000 2.157) 2.773 3.365 ( -1.535 0.000 0.164) 1.544 3.648 ( -0.582 0.000 -0.578) 0.821 3.684 ( -0.525 0.000 -1.161) 1.274 3.718 ( -1.397 0.000 0.450) 1.468 3.758 ( -0.539 0.000 -0.455) 0.705 5.635 ( 1.651 0.000 -0.078) 1.653 5.636 ( 1.779 0.000 0.032) 1.779 5.846 ( -5.847 0.000 -0.452) 5.864 5.863 ( -6.896 0.000 0.054) 6.896 6.333 ( 0.641 0.000 -1.576) 1.701 6.366 ( -0.420 0.000 -1.816) 1.864 6.431 ( -2.042 0.000 2.397) 3.149 6.434 ( -0.995 0.000 0.976) 1.393 6.945 ( 1.813 0.000 -0.653) 1.927 6.991 ( 1.531 0.000 -1.893) 2.434 7.022 ( 0.437 0.000 1.081) 1.167 7.042 ( 0.076 0.000 0.401) 0.408 7.280 ( 0.232 0.000 0.232) 0.328 7.340 ( -0.274 0.000 -0.585) 0.646 7.402 ( 0.164 0.000 0.849) 0.865 7.437 ( 2.133 0.000 -1.197) 2.446 8.108 ( 2.249 0.000 -0.512) 2.306 8.126 ( 1.875 0.000 -0.187) 1.884 8.140 ( 1.490 0.000 0.366) 1.534 8.162 ( 0.942 0.000 0.551) 1.092 8.481 ( -1.381 0.000 -0.758) 1.576 8.483 ( -0.762 0.000 -0.688) 1.027 8.517 ( -0.976 0.000 1.234) 1.573 8.570 ( -1.482 0.000 0.127) 1.487 ======================= Grid point 31 (15/42) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( 0.219 0.000 -3.552) 3.559 0.820 ( -8.982 0.000 1.942) 9.189 0.838 ( 0.165 0.000 -1.008) 1.021 0.861 ( 2.336 0.000 1.799) 2.948 0.867 ( 0.953 0.000 -2.166) 2.366 0.891 ( -1.181 0.000 4.576) 4.726 0.932 ( -0.191 0.000 -2.878) 2.885 0.970 ( -0.160 0.000 1.636) 1.644 1.041 ( -2.542 0.000 3.711) 4.498 1.117 ( 0.425 0.000 2.746) 2.778 1.129 ( 1.262 0.000 4.537) 4.709 1.133 ( 1.858 0.000 -2.263) 2.928 1.160 ( 4.169 0.000 -2.443) 4.832 1.184 ( 2.321 0.000 -3.710) 4.376 1.206 ( 3.514 0.000 -1.773) 3.936 1.262 ( -0.822 0.000 2.554) 2.683 1.279 ( -0.447 0.000 -2.817) 2.852 1.325 ( 3.757 0.000 -0.986) 3.884 1.385 ( -1.586 0.000 1.312) 2.058 1.400 ( 0.397 0.000 -4.653) 4.670 1.431 ( 2.026 0.000 0.052) 2.027 1.466 ( -1.560 0.000 0.415) 1.614 1.503 ( 1.793 0.000 3.698) 4.110 1.534 ( 2.116 0.000 -2.329) 3.147 1.555 ( -1.354 0.000 0.793) 1.569 1.578 ( -0.427 0.000 -1.320) 1.387 1.598 ( -2.155 0.000 2.697) 3.452 1.620 ( -2.067 0.000 -1.157) 2.368 1.640 ( -5.589 0.000 -0.562) 5.617 1.687 ( -0.592 0.000 -0.434) 0.734 1.719 ( 1.815 0.000 -1.789) 2.549 1.738 ( 0.366 0.000 -0.665) 0.759 1.750 ( -1.878 0.000 3.151) 3.668 1.794 ( -2.870 0.000 -0.289) 2.884 1.825 ( 0.862 0.000 1.176) 1.458 1.846 ( 0.010 0.000 0.388) 0.388 1.879 ( 1.359 0.000 -3.571) 3.821 1.920 ( 6.329 0.000 -2.187) 6.696 1.942 ( 2.044 0.000 -1.949) 2.825 1.948 ( -0.388 0.000 -1.221) 1.281 1.971 ( 3.049 0.000 0.260) 3.060 1.996 ( -0.453 0.000 1.064) 1.157 2.010 ( -3.470 0.000 0.644) 3.529 2.029 ( -5.013 0.000 0.928) 5.098 2.054 ( 1.993 0.000 -0.437) 2.040 2.082 ( 1.626 0.000 -0.428) 1.682 2.145 ( -2.756 0.000 2.377) 3.640 2.147 ( -0.606 0.000 0.450) 0.755 2.226 ( 0.570 0.000 -0.021) 0.570 2.243 ( 2.405 0.000 -2.147) 3.224 2.296 ( -0.076 0.000 1.433) 1.435 2.329 ( -2.142 0.000 1.581) 2.662 2.399 ( 0.214 0.000 0.987) 1.010 2.428 ( 0.174 0.000 -0.480) 0.511 2.448 ( -1.843 0.000 -0.349) 1.876 2.477 ( 1.208 0.000 -0.391) 1.270 2.720 ( -2.258 0.000 -1.027) 2.480 2.731 ( -0.533 0.000 -0.974) 1.110 2.760 ( 0.821 0.000 1.928) 2.095 2.813 ( 2.683 0.000 1.276) 2.971 2.870 ( 0.250 0.000 -0.272) 0.370 2.873 ( -0.427 0.000 -0.290) 0.516 3.022 ( -0.222 0.000 0.609) 0.648 3.044 ( 0.368 0.000 0.179) 0.409 3.263 ( 1.143 0.000 0.430) 1.221 3.290 ( 0.958 0.000 0.500) 1.081 3.312 ( -2.225 0.000 1.728) 2.817 3.346 ( -0.425 0.000 0.261) 0.499 3.638 ( 0.014 0.000 -0.736) 0.736 3.673 ( 0.312 0.000 -1.407) 1.441 3.708 ( 0.001 0.000 0.595) 0.595 3.751 ( 0.276 0.000 -0.454) 0.532 5.658 ( -0.148 0.000 -0.166) 0.223 5.661 ( -0.161 0.000 -0.260) 0.306 5.786 ( 0.561 0.000 0.064) 0.565 5.787 ( -0.245 0.000 0.072) 0.255 6.334 ( 0.778 0.000 -1.406) 1.607 6.355 ( 0.519 0.000 -1.423) 1.515 6.418 ( -1.170 0.000 2.048) 2.359 6.432 ( 0.112 0.000 1.226) 1.231 6.959 ( 0.342 0.000 -0.706) 0.784 6.995 ( 0.534 0.000 -1.815) 1.892 7.025 ( -0.840 0.000 0.763) 1.135 7.048 ( 0.070 0.000 0.522) 0.527 7.286 ( 0.068 0.000 0.406) 0.412 7.332 ( -0.045 0.000 -0.655) 0.656 7.404 ( -0.548 0.000 0.580) 0.798 7.459 ( 1.251 0.000 -0.671) 1.420 8.130 ( 0.490 0.000 -0.471) 0.680 8.140 ( -0.088 0.000 -0.605) 0.611 8.155 ( -0.329 0.000 0.439) 0.549 8.167 ( -0.640 0.000 0.080) 0.645 8.463 ( 0.016 0.000 -0.605) 0.605 8.474 ( 0.430 0.000 -0.538) 0.689 8.517 ( -0.110 0.000 1.255) 1.260 8.555 ( -0.271 0.000 -0.031) 0.273 ======================= Grid point 32 (16/42) ======================= q-point: (-0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( -8.112 0.000 -0.589) 8.134 0.632 ( -12.818 0.000 3.663) 13.331 0.796 ( -3.425 0.000 -0.476) 3.458 0.797 ( -3.117 0.000 -6.031) 6.789 0.898 ( -0.746 0.000 3.147) 3.234 0.913 ( 2.284 0.000 0.246) 2.297 0.954 ( -3.620 0.000 2.861) 4.614 0.964 ( 2.240 0.000 1.947) 2.968 0.998 ( -4.173 0.000 3.355) 5.354 1.083 ( -6.245 0.000 0.430) 6.259 1.144 ( -0.184 0.000 0.783) 0.804 1.152 ( 1.770 0.000 -3.058) 3.534 1.179 ( -0.397 0.000 -2.542) 2.573 1.226 ( 1.189 0.000 -2.405) 2.683 1.238 ( 3.653 0.000 0.345) 3.669 1.263 ( -2.384 0.000 0.915) 2.554 1.277 ( 1.361 0.000 -1.717) 2.191 1.328 ( -2.640 0.000 -0.268) 2.653 1.365 ( -2.479 0.000 -1.098) 2.711 1.372 ( -4.884 0.000 1.112) 5.009 1.416 ( -3.094 0.000 -4.347) 5.335 1.450 ( 0.761 0.000 -4.185) 4.253 1.497 ( 0.440 0.000 0.408) 0.600 1.508 ( -3.072 0.000 -2.010) 3.671 1.533 ( -0.174 0.000 -2.115) 2.122 1.549 ( -2.680 0.000 2.468) 3.644 1.561 ( -1.007 0.000 1.910) 2.159 1.580 ( -1.617 0.000 1.695) 2.343 1.591 ( -3.124 0.000 2.419) 3.951 1.655 ( -1.909 0.000 0.337) 1.938 1.674 ( -6.975 0.000 1.903) 7.230 1.731 ( -1.014 0.000 -0.611) 1.184 1.752 ( -3.212 0.000 1.592) 3.585 1.765 ( 1.479 0.000 -1.102) 1.845 1.796 ( -6.351 0.000 -2.121) 6.696 1.832 ( -0.294 0.000 -1.091) 1.130 1.835 ( -0.280 0.000 -2.222) 2.240 1.893 ( 0.939 0.000 0.875) 1.284 1.910 ( -6.758 0.000 -0.016) 6.758 1.938 ( -0.872 0.000 0.910) 1.260 1.972 ( -1.298 0.000 1.115) 1.711 1.982 ( -0.738 0.000 -0.335) 0.810 1.989 ( -3.380 0.000 -0.044) 3.381 2.029 ( 4.107 0.000 -1.352) 4.324 2.117 ( 1.200 0.000 0.681) 1.380 2.129 ( 3.286 0.000 0.275) 3.298 2.164 ( 3.487 0.000 0.154) 3.490 2.185 ( 4.799 0.000 0.393) 4.815 2.243 ( 1.100 0.000 0.521) 1.217 2.248 ( 0.507 0.000 -1.787) 1.857 2.303 ( -1.485 0.000 0.030) 1.486 2.335 ( 2.135 0.000 3.892) 4.439 2.413 ( -0.923 0.000 -0.107) 0.929 2.446 ( 3.335 0.000 0.353) 3.354 2.449 ( 2.444 0.000 -1.573) 2.906 2.501 ( 1.514 0.000 0.021) 1.514 2.692 ( 0.050 0.000 -0.028) 0.058 2.713 ( -1.619 0.000 1.997) 2.571 2.781 ( 1.124 0.000 -0.752) 1.352 2.856 ( -0.145 0.000 -0.243) 0.283 2.873 ( 0.728 0.000 -0.269) 0.777 2.873 ( 1.960 0.000 0.366) 1.994 3.067 ( 3.862 0.000 0.362) 3.879 3.095 ( 4.313 0.000 -0.166) 4.316 3.283 ( -1.141 0.000 0.543) 1.264 3.288 ( 0.133 0.000 1.361) 1.367 3.299 ( -0.295 0.000 0.572) 0.644 3.360 ( 1.436 0.000 0.405) 1.492 3.637 ( 0.593 0.000 -0.536) 0.800 3.672 ( 0.914 0.000 -1.612) 1.853 3.725 ( 1.147 0.000 0.516) 1.258 3.762 ( 1.255 0.000 -0.438) 1.329 5.629 ( -1.937 0.000 -0.179) 1.945 5.633 ( -1.459 0.000 -0.079) 1.461 5.850 ( 6.069 0.000 -0.542) 6.093 5.859 ( 6.232 0.000 0.165) 6.234 6.333 ( 0.096 0.000 -1.345) 1.348 6.354 ( 0.591 0.000 -1.951) 2.038 6.425 ( 0.216 0.000 1.753) 1.766 6.463 ( 2.072 0.000 1.727) 2.698 6.947 ( -1.045 0.000 -0.757) 1.290 6.982 ( -0.300 0.000 -1.993) 2.015 7.006 ( -1.843 0.000 0.787) 2.004 7.050 ( -0.430 0.000 0.590) 0.730 7.287 ( -0.393 0.000 0.525) 0.656 7.328 ( 0.336 0.000 -0.949) 1.007 7.394 ( -0.878 0.000 0.308) 0.930 7.472 ( 0.541 0.000 -0.124) 0.555 8.113 ( -2.119 0.000 -0.772) 2.255 8.117 ( -1.590 0.000 -0.138) 1.596 8.138 ( -1.747 0.000 0.683) 1.875 8.143 ( -1.976 0.000 -0.068) 1.978 8.470 ( 1.148 0.000 -0.622) 1.306 8.489 ( 1.615 0.000 -0.432) 1.672 8.533 ( 0.827 0.000 1.305) 1.545 8.559 ( 0.781 0.000 -0.299) 0.836 ======================= Grid point 33 (17/42) ======================= q-point: (-0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.412 ( -11.690 0.000 3.418) 12.179 0.453 ( -12.016 0.000 9.028) 15.029 0.712 ( -0.704 0.000 -6.419) 6.458 0.733 ( -3.335 0.000 0.938) 3.464 0.848 ( -16.478 0.000 -0.763) 16.496 0.856 ( -7.305 0.000 0.464) 7.319 0.918 ( -1.450 0.000 1.763) 2.283 0.953 ( 1.694 0.000 -2.886) 3.346 0.977 ( -1.539 0.000 5.147) 5.372 1.021 ( 1.668 0.000 0.522) 1.747 1.095 ( -3.882 0.000 -5.412) 6.660 1.148 ( -0.287 0.000 -2.905) 2.919 1.154 ( 0.591 0.000 0.031) 0.592 1.200 ( -4.108 0.000 -4.619) 6.181 1.220 ( -4.140 0.000 -1.977) 4.587 1.234 ( 0.746 0.000 -1.044) 1.283 1.251 ( -3.752 0.000 -1.379) 3.997 1.279 ( -1.056 0.000 1.998) 2.259 1.307 ( 0.845 0.000 1.098) 1.385 1.311 ( 1.208 0.000 -0.994) 1.564 1.392 ( -5.547 0.000 -1.852) 5.848 1.400 ( -0.924 0.000 -0.166) 0.939 1.430 ( -3.848 0.000 -2.560) 4.622 1.450 ( -2.228 0.000 -1.551) 2.715 1.492 ( -5.855 0.000 0.432) 5.871 1.530 ( -1.780 0.000 1.168) 2.129 1.537 ( -3.657 0.000 2.739) 4.569 1.544 ( -0.765 0.000 -2.327) 2.450 1.556 ( -4.543 0.000 -0.556) 4.577 1.588 ( -0.318 0.000 3.385) 3.400 1.654 ( -0.790 0.000 1.090) 1.346 1.697 ( -0.806 0.000 -1.061) 1.332 1.697 ( -5.667 0.000 1.155) 5.784 1.703 ( -3.799 0.000 2.297) 4.440 1.747 ( -4.761 0.000 -0.076) 4.762 1.779 ( -1.248 0.000 -1.459) 1.920 1.805 ( -4.835 0.000 -1.256) 4.995 1.857 ( -0.003 0.000 1.359) 1.359 1.882 ( 1.407 0.000 0.160) 1.417 1.949 ( 0.262 0.000 1.883) 1.901 1.970 ( 1.173 0.000 1.045) 1.570 1.978 ( -0.067 0.000 1.373) 1.374 1.979 ( 1.249 0.000 -1.203) 1.734 2.072 ( 1.398 0.000 0.119) 1.403 2.134 ( 0.275 0.000 1.078) 1.112 2.171 ( 1.656 0.000 1.123) 2.001 2.204 ( 0.824 0.000 -1.646) 1.840 2.237 ( 0.021 0.000 -2.218) 2.218 2.257 ( 2.661 0.000 -0.567) 2.721 2.275 ( 1.141 0.000 0.492) 1.243 2.289 ( 0.941 0.000 -0.892) 1.297 2.415 ( 1.248 0.000 0.329) 1.291 2.416 ( 2.777 0.000 4.354) 5.164 2.487 ( 1.159 0.000 -0.675) 1.341 2.491 ( 2.785 0.000 -0.849) 2.912 2.532 ( 1.811 0.000 -0.286) 1.834 2.704 ( -0.967 0.000 2.067) 2.282 2.713 ( 1.492 0.000 0.449) 1.559 2.799 ( 1.376 0.000 -0.964) 1.680 2.847 ( -0.291 0.000 -0.555) 0.627 2.895 ( 1.908 0.000 -0.132) 1.913 2.915 ( 2.437 0.000 -0.216) 2.447 3.137 ( 3.452 0.000 -0.051) 3.452 3.167 ( 3.785 0.000 -0.588) 3.831 3.263 ( -1.009 0.000 0.464) 1.110 3.295 ( -0.383 0.000 -0.030) 0.384 3.311 ( 0.875 0.000 1.155) 1.449 3.392 ( 1.664 0.000 0.355) 1.701 3.654 ( 1.524 0.000 -0.004) 1.524 3.686 ( 1.998 0.000 -1.346) 2.409 3.746 ( 0.536 0.000 0.269) 0.599 3.780 ( 0.921 0.000 -0.549) 1.072 5.606 ( -0.540 0.000 -0.063) 0.544 5.619 ( -0.064 0.000 -0.008) 0.064 5.963 ( 6.865 0.000 -1.658) 7.063 5.981 ( 6.708 0.000 -0.019) 6.708 6.314 ( -1.167 0.000 -0.887) 1.466 6.338 ( -0.671 0.000 -2.541) 2.628 6.441 ( -0.153 0.000 1.287) 1.296 6.527 ( 3.293 0.000 1.766) 3.736 6.914 ( -1.762 0.000 -0.641) 1.875 6.954 ( -0.881 0.000 -2.691) 2.832 6.976 ( -2.192 0.000 1.208) 2.503 7.035 ( -1.683 0.000 0.117) 1.687 7.281 ( -0.634 0.000 0.427) 0.764 7.332 ( 1.058 0.000 -1.200) 1.600 7.380 ( -0.804 0.000 0.249) 0.842 7.475 ( -0.207 0.000 -0.310) 0.373 8.062 ( -2.684 0.000 -0.589) 2.748 8.081 ( -2.141 0.000 0.581) 2.218 8.101 ( -2.443 0.000 -0.005) 2.443 8.111 ( -2.030 0.000 1.405) 2.469 8.489 ( 1.406 0.000 -0.603) 1.530 8.520 ( 1.973 0.000 -0.411) 2.015 8.564 ( 1.340 0.000 1.259) 1.839 8.576 ( 1.448 0.000 -0.708) 1.612 ======================= Grid point 34 (18/42) ======================= q-point: (-0.12 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.268 ( -8.911 0.000 9.468) 13.001 0.318 ( -13.798 0.000 5.053) 14.694 0.481 ( -17.729 0.000 11.145) 20.941 0.681 ( -6.950 0.000 -0.199) 6.953 0.713 ( -2.981 0.000 -0.111) 2.983 0.752 ( 6.679 0.000 -6.997) 9.673 0.877 ( -2.767 0.000 -1.332) 3.071 0.956 ( 1.085 0.000 -3.717) 3.872 1.002 ( -2.958 0.000 2.476) 3.858 1.018 ( 1.843 0.000 -5.530) 5.829 1.020 ( -0.054 0.000 -4.259) 4.259 1.091 ( -3.387 0.000 0.378) 3.408 1.115 ( 0.349 0.000 -3.162) 3.181 1.148 ( 0.549 0.000 -3.704) 3.745 1.178 ( -2.694 0.000 0.497) 2.739 1.214 ( 0.075 0.000 1.709) 1.710 1.237 ( -0.784 0.000 0.801) 1.121 1.246 ( -1.581 0.000 -0.078) 1.583 1.292 ( -1.410 0.000 -2.679) 3.028 1.293 ( -2.615 0.000 3.745) 4.568 1.369 ( -2.192 0.000 -0.563) 2.263 1.372 ( 2.634 0.000 0.952) 2.801 1.388 ( -5.706 0.000 0.386) 5.719 1.404 ( 0.631 0.000 0.299) 0.699 1.420 ( -0.034 0.000 -0.373) 0.375 1.460 ( -1.041 0.000 0.376) 1.107 1.470 ( -6.889 0.000 -0.696) 6.924 1.506 ( -2.436 0.000 1.285) 2.754 1.537 ( -0.159 0.000 -2.052) 2.058 1.586 ( -5.581 0.000 1.205) 5.709 1.607 ( -3.331 0.000 0.190) 3.336 1.616 ( 0.268 0.000 2.491) 2.505 1.640 ( -4.125 0.000 3.064) 5.138 1.651 ( -3.521 0.000 -5.003) 6.118 1.694 ( -0.551 0.000 -0.893) 1.049 1.710 ( -2.363 0.000 3.219) 3.993 1.779 ( -1.341 0.000 1.436) 1.964 1.897 ( 2.405 0.000 1.987) 3.119 1.927 ( 1.362 0.000 -0.208) 1.377 1.968 ( -1.079 0.000 0.953) 1.440 1.978 ( 0.835 0.000 -2.580) 2.712 1.985 ( -0.340 0.000 1.564) 1.601 1.995 ( 1.691 0.000 0.194) 1.703 2.087 ( 0.346 0.000 0.057) 0.351 2.158 ( 1.576 0.000 0.582) 1.680 2.196 ( 0.074 0.000 -0.843) 0.847 2.211 ( 1.218 0.000 -1.519) 1.947 2.218 ( 0.752 0.000 -0.368) 0.837 2.276 ( 0.101 0.000 -0.084) 0.132 2.288 ( -0.531 0.000 -0.605) 0.805 2.299 ( 1.164 0.000 0.311) 1.205 2.442 ( -2.641 0.000 -2.560) 3.678 2.449 ( 1.581 0.000 -0.168) 1.590 2.522 ( 3.160 0.000 2.127) 3.809 2.526 ( 1.425 0.000 0.446) 1.494 2.546 ( 0.317 0.000 -1.069) 1.115 2.715 ( 0.676 0.000 1.255) 1.426 2.738 ( 1.112 0.000 -0.205) 1.131 2.803 ( -0.223 0.000 -0.524) 0.569 2.835 ( -0.472 0.000 -0.663) 0.814 2.929 ( 1.596 0.000 -0.538) 1.684 2.953 ( 1.620 0.000 0.142) 1.626 3.184 ( 1.773 0.000 0.015) 1.773 3.215 ( 1.996 0.000 -0.917) 2.197 3.254 ( -0.231 0.000 0.005) 0.231 3.287 ( -0.305 0.000 -0.277) 0.412 3.337 ( 0.892 0.000 1.481) 1.729 3.425 ( 1.919 0.000 0.209) 1.930 3.686 ( 1.661 0.000 0.477) 1.728 3.714 ( 1.914 0.000 -1.425) 2.386 3.745 ( -0.775 0.000 0.111) 0.783 3.783 ( -0.225 0.000 -0.194) 0.297 5.605 ( 0.168 0.000 0.120) 0.207 5.625 ( 0.556 0.000 -0.104) 0.565 6.044 ( 3.309 0.000 -2.169) 3.957 6.080 ( 3.979 0.000 0.414) 4.000 6.292 ( -1.920 0.000 -1.486) 2.428 6.294 ( -0.073 0.000 0.168) 0.183 6.425 ( -2.633 0.000 0.731) 2.732 6.593 ( 2.306 0.000 -0.376) 2.336 6.885 ( -0.972 0.000 -0.177) 0.988 6.899 ( -2.841 0.000 -4.107) 4.994 6.951 ( -1.698 0.000 1.368) 2.181 6.990 ( -2.836 0.000 -0.342) 2.856 7.274 ( -0.366 0.000 0.338) 0.498 7.348 ( 1.675 0.000 -1.307) 2.125 7.370 ( -0.612 0.000 0.296) 0.680 7.445 ( -2.642 0.000 -2.795) 3.846 8.019 ( -1.627 0.000 -0.147) 1.633 8.062 ( -0.653 0.000 0.214) 0.688 8.065 ( -1.443 0.000 0.314) 1.477 8.108 ( 0.658 0.000 3.563) 3.623 8.508 ( 1.097 0.000 -0.246) 1.125 8.547 ( 1.190 0.000 -0.237) 1.213 8.593 ( 0.736 0.000 1.037) 1.271 8.596 ( 1.519 0.000 -0.264) 1.542 ======================= Grid point 35 (19/42) ======================= q-point: ( 0.00 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.295 ( 0.077 7.984 4.257) 9.048 0.354 ( 6.141 7.960 6.821) 12.149 0.520 ( -0.066 -8.300 -0.199) 8.303 0.533 ( 3.065 -8.046 -1.384) 8.720 0.636 ( -3.136 10.457 11.907) 16.154 0.786 ( 1.111 -1.892 -2.178) 3.091 0.851 ( -2.953 2.518 -2.845) 4.812 0.925 ( -1.752 -1.079 -2.245) 3.045 0.969 ( 2.626 -1.011 -2.899) 4.040 0.992 ( -1.654 -0.050 0.223) 1.670 1.040 ( 1.200 0.371 -3.304) 3.535 1.058 ( 2.163 -4.076 -0.886) 4.698 1.106 ( 0.969 1.524 0.697) 1.935 1.150 ( 0.597 -1.827 2.642) 3.267 1.178 ( 2.318 1.688 -3.112) 4.232 1.189 ( -0.102 -0.544 -0.583) 0.804 1.231 ( 2.550 2.154 1.082) 3.509 1.253 ( 0.483 -0.249 -1.776) 1.857 1.263 ( -1.560 -0.164 -0.712) 1.722 1.293 ( -2.528 -0.848 -0.556) 2.724 1.308 ( -0.376 -1.355 -0.644) 1.547 1.347 ( -1.133 -2.178 -1.900) 3.104 1.374 ( -0.933 1.994 0.026) 2.201 1.395 ( 0.039 0.531 0.112) 0.544 1.413 ( 1.076 -0.413 -0.990) 1.519 1.426 ( -1.850 -2.500 0.070) 3.111 1.460 ( 2.978 0.538 1.832) 3.538 1.502 ( -0.127 -2.002 0.908) 2.202 1.531 ( -0.816 0.923 2.014) 2.361 1.542 ( 0.823 -0.104 2.973) 3.087 1.579 ( 2.232 0.906 3.755) 4.462 1.612 ( 1.129 -1.125 3.152) 3.532 1.650 ( 1.691 1.175 1.941) 2.830 1.655 ( 1.571 0.555 1.094) 1.993 1.679 ( 2.018 0.884 -2.617) 3.421 1.720 ( -0.902 -1.016 -0.889) 1.623 1.850 ( -0.196 3.176 -1.285) 3.432 1.868 ( -4.510 1.914 -0.990) 4.998 1.891 ( -2.210 -0.130 -1.142) 2.491 1.960 ( 1.013 -1.239 -2.843) 3.263 1.978 ( -1.279 -0.872 0.933) 1.807 1.982 ( -0.430 -0.155 1.828) 1.884 2.056 ( -0.906 1.483 0.911) 1.962 2.080 ( -1.053 -0.581 0.538) 1.317 2.170 ( -0.585 0.752 -0.956) 1.350 2.192 ( -0.273 -1.010 -1.966) 2.226 2.235 ( -1.640 2.208 -1.972) 3.385 2.265 ( 3.163 0.480 -0.991) 3.349 2.269 ( -0.768 -0.361 0.059) 0.851 2.291 ( 0.307 -1.156 -1.716) 2.091 2.305 ( -1.716 0.670 -0.815) 2.015 2.318 ( 1.195 -0.276 -0.541) 1.340 2.464 ( -0.844 0.382 -0.015) 0.927 2.481 ( -1.799 -1.589 0.379) 2.429 2.569 ( 1.671 0.918 1.183) 2.244 2.580 ( 2.027 0.079 1.156) 2.334 2.744 ( -0.513 1.119 0.526) 1.339 2.771 ( -0.513 1.639 -0.078) 1.719 2.783 ( 0.289 -1.929 0.081) 1.952 2.803 ( -0.139 -1.133 -0.543) 1.264 2.939 ( -0.147 0.356 -1.171) 1.233 2.948 ( -0.822 -0.411 -1.160) 1.481 3.209 ( 0.388 0.508 0.089) 0.646 3.222 ( 0.641 -0.563 0.099) 0.859 3.254 ( -0.719 0.333 -0.133) 0.804 3.264 ( -0.612 -0.577 -0.291) 0.890 3.383 ( -0.114 1.803 1.040) 2.085 3.424 ( -0.243 -1.573 0.295) 1.618 3.718 ( 0.136 0.491 0.428) 0.666 3.730 ( 1.117 -0.389 0.109) 1.188 3.743 ( 0.480 0.477 -0.468) 0.822 3.758 ( -0.492 -0.670 -0.519) 0.980 5.613 ( 0.150 0.369 0.181) 0.438 5.624 ( 0.146 -0.467 -0.108) 0.501 6.135 ( 2.411 0.240 2.459) 3.452 6.158 ( 6.656 -2.171 2.935) 7.592 6.291 ( 1.108 0.456 0.667) 1.371 6.304 ( 0.580 -0.514 0.502) 0.923 6.421 ( -0.619 1.923 -1.338) 2.423 6.460 ( -4.896 -1.589 -1.110) 5.266 6.877 ( 0.634 0.031 0.213) 0.669 6.885 ( 2.810 -0.861 0.579) 2.995 6.946 ( 0.029 0.479 0.953) 1.067 6.958 ( 0.440 -0.504 0.626) 0.916 7.288 ( 0.021 0.814 0.151) 0.829 7.307 ( -1.234 -0.892 0.092) 1.525 7.369 ( -0.329 0.335 0.066) 0.474 7.377 ( -0.225 -0.334 0.015) 0.403 8.010 ( 0.235 0.423 0.063) 0.488 8.029 ( 0.067 -1.251 -0.098) 1.256 8.069 ( -0.241 0.425 0.969) 1.085 8.080 ( -1.473 -0.701 1.299) 2.085 8.561 ( 0.063 0.993 -0.682) 1.206 8.566 ( 0.204 1.022 -0.865) 1.354 8.597 ( -0.767 0.253 0.349) 0.880 8.629 ( 1.409 -2.024 -0.110) 2.468 ======================= Grid point 36 (20/42) ======================= q-point: ( 0.12 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.381 ( 4.717 3.975 6.885) 9.244 0.520 ( 2.841 0.353 4.952) 5.720 0.532 ( 3.630 -2.582 0.611) 4.496 0.629 ( 6.350 -2.844 -0.125) 6.959 0.734 ( 5.511 2.635 0.685) 6.147 0.771 ( 0.343 0.354 -2.738) 2.782 0.792 ( 1.409 4.818 -1.441) 5.223 0.889 ( 1.050 -3.811 -3.466) 5.257 0.977 ( 0.688 1.672 -1.315) 2.236 1.012 ( 1.224 -0.123 0.804) 1.470 1.067 ( 2.737 0.884 -0.827) 2.993 1.120 ( 3.442 -3.729 3.516) 6.174 1.148 ( 0.386 1.536 -4.732) 4.990 1.159 ( 1.027 -0.899 -0.099) 1.369 1.171 ( -0.880 -1.341 1.825) 2.429 1.209 ( 2.030 -1.873 -1.396) 3.095 1.235 ( 3.002 0.909 -0.694) 3.212 1.254 ( 2.941 -1.745 -1.617) 3.783 1.292 ( 2.275 1.516 -0.372) 2.759 1.306 ( 3.190 0.499 0.981) 3.375 1.314 ( -0.328 0.446 0.151) 0.574 1.322 ( 2.864 -0.508 0.629) 2.976 1.378 ( 1.492 0.618 -1.768) 2.394 1.401 ( 1.419 -0.575 -0.167) 1.540 1.433 ( 2.194 -1.415 1.245) 2.892 1.469 ( 4.603 -2.289 -0.958) 5.229 1.520 ( 2.144 1.844 -0.063) 2.829 1.543 ( 2.522 0.089 1.826) 3.115 1.568 ( 2.091 0.051 2.806) 3.500 1.573 ( 2.304 -0.857 -0.493) 2.507 1.645 ( 1.193 0.821 0.967) 1.741 1.658 ( 1.195 1.007 2.483) 2.934 1.661 ( -1.022 0.754 1.346) 1.851 1.701 ( 0.156 -1.444 -0.612) 1.576 1.713 ( 2.861 1.184 2.416) 3.928 1.729 ( 3.596 0.381 -0.683) 3.680 1.812 ( 0.523 1.572 -0.264) 1.678 1.827 ( -1.260 4.251 -2.543) 5.111 1.857 ( 0.156 -1.169 -1.298) 1.753 1.941 ( 0.091 -3.611 -4.392) 5.686 1.961 ( -1.638 1.288 2.380) 3.163 1.986 ( -0.957 -0.582 2.696) 2.920 2.044 ( -2.064 -0.328 0.709) 2.206 2.049 ( -1.195 -0.461 0.721) 1.470 2.130 ( -1.401 1.169 -0.965) 2.064 2.154 ( -1.293 -0.683 -1.811) 2.328 2.213 ( -0.603 0.013 -0.705) 0.928 2.217 ( -1.131 -0.291 -1.699) 2.062 2.280 ( 0.014 0.590 -0.196) 0.622 2.286 ( 0.420 0.133 0.129) 0.459 2.334 ( 0.699 0.171 0.207) 0.748 2.343 ( 0.220 -0.483 -1.127) 1.245 2.452 ( -0.891 0.289 0.974) 1.351 2.465 ( -0.838 -1.195 0.624) 1.587 2.584 ( -0.803 1.274 -0.009) 1.506 2.593 ( -1.020 0.549 -0.014) 1.159 2.709 ( -2.638 1.092 0.099) 2.857 2.733 ( -2.513 -0.557 -0.254) 2.586 2.809 ( 1.761 -0.726 -0.038) 1.906 2.815 ( 0.745 -0.764 -0.107) 1.072 2.915 ( -1.249 -0.043 -0.666) 1.416 2.918 ( -1.255 -0.248 -1.250) 1.788 3.211 ( -1.206 0.528 1.050) 1.684 3.223 ( -1.406 -0.447 0.451) 1.543 3.235 ( -0.876 0.465 -0.732) 1.233 3.248 ( -0.305 -0.689 -1.142) 1.368 3.376 ( -1.429 1.454 1.175) 2.353 3.408 ( -1.473 -1.156 0.288) 1.895 3.701 ( -1.494 0.742 0.198) 1.679 3.721 ( -1.433 -0.893 -0.033) 1.689 3.755 ( 0.607 0.646 -0.149) 0.899 3.769 ( 0.947 -0.494 -0.837) 1.358 5.614 ( -0.134 0.237 0.175) 0.323 5.620 ( -0.326 -0.191 -0.130) 0.400 6.115 ( -6.096 0.926 0.306) 6.173 6.143 ( -7.308 -1.389 0.030) 7.439 6.327 ( 2.360 1.427 0.164) 2.763 6.371 ( 3.978 -2.365 0.458) 4.650 6.417 ( 0.336 0.694 -0.583) 0.967 6.432 ( 1.023 -0.396 -0.608) 1.254 6.893 ( 1.284 0.846 -0.526) 1.625 6.922 ( 1.567 -1.565 -0.744) 2.336 6.975 ( 1.913 0.967 0.673) 2.247 7.004 ( 2.407 -1.732 0.513) 3.010 7.289 ( 0.033 0.852 0.183) 0.872 7.312 ( 1.514 -1.064 -0.755) 1.999 7.374 ( 0.855 0.332 0.030) 0.917 7.381 ( 0.511 -0.247 0.065) 0.571 8.029 ( 1.646 0.062 0.163) 1.656 8.037 ( 1.206 -0.477 -0.083) 1.300 8.081 ( 0.838 0.474 0.797) 1.250 8.087 ( 1.287 -0.084 1.096) 1.693 8.544 ( -1.321 0.644 -0.598) 1.587 8.553 ( -0.964 0.627 -0.649) 1.320 8.574 ( -1.981 0.923 0.716) 2.300 8.620 ( -1.754 -2.196 0.052) 2.811 ======================= Grid point 37 (21/42) ======================= q-point: ( 0.25 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( 8.201 1.095 6.524) 10.536 0.603 ( 5.445 -1.159 -2.356) 6.045 0.640 ( 6.684 0.659 2.760) 7.261 0.725 ( 5.252 -2.812 -1.382) 6.116 0.763 ( 3.113 3.265 1.180) 4.663 0.826 ( 5.071 0.151 -2.200) 5.530 0.875 ( 6.881 -0.723 -2.191) 7.258 0.919 ( 4.272 -3.205 -2.026) 5.712 0.981 ( 0.789 2.958 -0.988) 3.217 1.015 ( -1.577 0.699 1.879) 2.551 1.084 ( -1.643 0.291 0.155) 1.676 1.112 ( 0.712 -1.861 -1.193) 2.322 1.143 ( -0.876 -0.267 -1.049) 1.392 1.164 ( 0.024 -1.319 -0.730) 1.508 1.206 ( 2.720 0.851 -0.743) 2.945 1.243 ( 2.473 -2.151 -1.228) 3.500 1.288 ( 1.713 1.002 -1.418) 2.439 1.291 ( 0.701 0.783 -1.762) 2.052 1.355 ( 6.029 0.515 -0.997) 6.132 1.372 ( 1.529 1.106 -0.568) 1.971 1.387 ( 4.042 -1.658 0.304) 4.380 1.400 ( 4.211 0.044 -1.036) 4.337 1.401 ( 5.246 -1.000 0.868) 5.410 1.436 ( 2.255 -1.583 1.018) 2.937 1.513 ( 4.828 2.053 3.212) 6.151 1.541 ( 1.732 1.588 -0.863) 2.503 1.549 ( 1.203 1.268 -0.132) 1.753 1.583 ( 2.108 -2.061 0.875) 3.075 1.603 ( 1.935 -0.821 -0.131) 2.106 1.625 ( 3.506 -0.106 -1.655) 3.879 1.661 ( 1.288 1.316 2.696) 3.265 1.678 ( -0.187 0.588 1.039) 1.208 1.704 ( 2.525 -0.347 2.220) 3.379 1.732 ( 2.561 -0.985 -0.709) 2.834 1.772 ( 1.611 0.911 1.208) 2.210 1.783 ( 3.557 1.091 -0.417) 3.744 1.813 ( 3.514 1.463 -0.570) 3.848 1.834 ( 2.044 0.961 -0.982) 2.463 1.868 ( 1.671 0.263 -0.888) 1.910 1.906 ( -0.416 -2.920 -3.703) 4.734 1.951 ( -1.858 0.717 1.252) 2.352 1.978 ( -1.493 -1.405 0.521) 2.115 2.030 ( -0.192 0.342 1.756) 1.799 2.043 ( -0.902 -0.719 2.171) 2.459 2.122 ( 0.648 0.472 0.180) 0.822 2.138 ( 0.676 -0.843 -0.415) 1.158 2.193 ( -0.563 0.693 -0.575) 1.062 2.205 ( -0.272 -0.254 -0.512) 0.633 2.264 ( -2.241 1.075 -0.317) 2.505 2.283 ( -1.121 0.002 -0.117) 1.127 2.300 ( -3.185 0.537 -0.935) 3.362 2.328 ( -1.182 -1.159 0.855) 1.863 2.446 ( -0.798 0.363 1.193) 1.480 2.458 ( -0.352 -0.818 0.226) 0.919 2.543 ( -3.486 0.776 -0.765) 3.652 2.549 ( -2.871 0.550 -0.783) 3.027 2.679 ( -0.592 0.930 0.713) 1.313 2.701 ( -0.676 -0.735 0.543) 1.137 2.810 ( -0.925 0.332 -0.638) 1.171 2.827 ( 0.094 -0.964 -0.731) 1.213 2.883 ( -1.377 0.236 -0.359) 1.442 2.899 ( -0.991 -0.931 0.685) 1.523 3.159 ( -4.527 0.561 0.127) 4.563 3.170 ( -4.379 -0.372 -0.282) 4.404 3.230 ( 0.618 0.571 -0.226) 0.871 3.244 ( 0.602 -0.561 -0.681) 1.068 3.358 ( -1.634 1.034 1.410) 2.393 3.382 ( -1.698 -0.911 0.423) 1.973 3.676 ( -1.224 0.724 -0.191) 1.435 3.695 ( -1.203 -0.830 -0.422) 1.521 3.751 ( -0.847 0.712 -0.056) 1.109 3.766 ( -0.481 -0.505 -0.550) 0.888 5.616 ( 0.418 0.066 0.110) 0.438 5.618 ( 0.339 -0.049 -0.060) 0.348 5.981 ( -7.757 0.603 -0.525) 7.799 5.996 ( -8.314 -0.626 -0.176) 8.339 6.351 ( 0.912 1.604 -1.791) 2.572 6.386 ( -0.039 -0.999 -2.867) 3.036 6.432 ( -0.377 -0.189 2.282) 2.320 6.438 ( -0.915 -0.458 1.833) 2.099 6.921 ( 2.379 0.959 -0.798) 2.686 6.949 ( 2.244 -1.370 -1.060) 2.835 7.010 ( 1.302 0.944 0.563) 1.704 7.031 ( 0.546 -0.781 0.331) 1.009 7.291 ( 0.091 1.170 -0.001) 1.173 7.325 ( 0.394 -1.600 -0.621) 1.761 7.394 ( 1.045 0.401 0.272) 1.152 7.401 ( 1.904 -0.193 -0.585) 2.001 8.067 ( 2.623 0.160 -0.256) 2.640 8.075 ( 2.673 -0.467 -0.096) 2.716 8.113 ( 1.897 0.609 0.618) 2.087 8.125 ( 1.807 -0.358 0.950) 2.073 8.510 ( -1.667 0.275 -0.685) 1.823 8.518 ( -2.025 -0.248 -0.756) 2.176 8.549 ( -1.536 1.472 0.884) 2.303 8.586 ( -2.032 -1.484 0.353) 2.541 ======================= Grid point 38 (22/42) ======================= q-point: ( 0.38 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 5.012 1.716 -4.833) 7.171 0.731 ( 5.580 -2.479 2.446) 6.578 0.768 ( 5.420 -0.526 0.110) 5.447 0.808 ( 5.059 -2.939 -1.436) 6.025 0.862 ( 3.218 3.539 4.486) 6.558 0.906 ( 2.904 -0.416 1.764) 3.423 0.962 ( 0.027 1.201 1.266) 1.745 0.977 ( 2.859 2.154 -1.752) 3.986 1.004 ( 5.812 -0.837 -1.403) 6.037 1.029 ( -0.569 -0.847 4.156) 4.280 1.056 ( 0.202 0.061 1.344) 1.361 1.100 ( 0.701 -2.793 -1.782) 3.386 1.150 ( 2.122 -0.695 -3.995) 4.576 1.166 ( 2.100 -1.145 -3.067) 3.889 1.232 ( 0.089 2.004 1.525) 2.520 1.250 ( -1.186 2.268 -2.434) 3.532 1.284 ( 1.204 -1.139 0.603) 1.763 1.294 ( 0.567 -1.150 -1.255) 1.794 1.355 ( -0.059 2.120 -1.471) 2.581 1.414 ( -0.663 -1.558 0.983) 1.958 1.440 ( 1.604 0.132 -0.141) 1.616 1.465 ( 3.164 -0.922 -0.949) 3.429 1.480 ( 1.573 -0.435 0.885) 1.857 1.508 ( 2.894 1.454 -0.580) 3.290 1.515 ( 1.341 -1.329 0.317) 1.914 1.559 ( 0.458 -1.729 0.729) 1.932 1.579 ( -0.303 1.468 0.213) 1.514 1.611 ( 1.548 -0.293 -0.484) 1.648 1.667 ( 1.522 1.157 0.533) 1.985 1.690 ( 1.776 -0.378 0.795) 1.982 1.706 ( 4.320 1.309 0.727) 4.572 1.729 ( 4.901 0.623 0.099) 4.941 1.776 ( 2.084 0.512 0.770) 2.280 1.782 ( 1.451 -0.112 0.308) 1.488 1.811 ( 0.698 -0.728 -2.207) 2.426 1.814 ( 6.243 -1.244 -2.208) 6.738 1.832 ( -1.625 0.720 -0.309) 1.804 1.851 ( -2.044 -0.858 1.373) 2.608 1.905 ( 2.404 1.153 -2.522) 3.670 1.918 ( 3.143 0.539 -1.260) 3.429 1.951 ( 4.242 0.597 0.377) 4.300 1.971 ( 1.908 -1.013 -1.070) 2.411 2.035 ( -1.847 0.060 1.544) 2.408 2.040 ( -0.360 -0.755 1.449) 1.673 2.129 ( -3.052 0.612 -0.814) 3.217 2.140 ( -2.390 -0.363 -0.682) 2.512 2.158 ( -3.819 0.413 2.001) 4.331 2.168 ( -1.922 -0.583 2.245) 3.012 2.232 ( 0.421 0.757 -1.058) 1.367 2.240 ( -0.661 0.213 -1.464) 1.621 2.283 ( 0.477 1.049 0.749) 1.374 2.319 ( -1.085 -1.802 1.747) 2.734 2.435 ( -1.777 0.347 0.966) 2.052 2.447 ( -1.681 -0.577 0.655) 1.894 2.473 ( -2.110 1.159 -1.047) 2.625 2.494 ( -2.245 -0.325 -0.938) 2.455 2.703 ( 1.913 0.566 1.328) 2.396 2.720 ( 1.370 -0.754 1.498) 2.165 2.779 ( -1.592 0.544 -0.607) 1.789 2.797 ( -1.652 -0.816 -1.444) 2.341 2.870 ( -0.218 0.509 0.014) 0.554 2.884 ( -1.058 -0.603 0.162) 1.228 3.073 ( -4.506 0.466 0.177) 4.534 3.083 ( -4.418 -0.309 -0.206) 4.434 3.247 ( 1.161 0.537 0.164) 1.289 3.260 ( 1.313 -0.471 -0.005) 1.395 3.340 ( -1.684 0.626 1.540) 2.366 3.356 ( -1.580 -0.657 0.570) 1.804 3.656 ( -0.613 0.627 -0.691) 1.116 3.673 ( -0.641 -0.781 -0.906) 1.358 3.732 ( -1.039 0.929 0.080) 1.396 3.751 ( -0.672 -0.619 -0.299) 0.961 5.635 ( 1.685 0.017 -0.057) 1.686 5.636 ( 1.750 -0.022 -0.002) 1.750 5.850 ( -6.113 0.335 -0.329) 6.131 5.858 ( -6.635 -0.342 -0.075) 6.645 6.345 ( 0.330 0.857 -1.809) 2.028 6.361 ( -0.245 -0.447 -1.963) 2.028 6.429 ( -1.730 -0.125 2.204) 2.804 6.430 ( -1.165 -0.227 1.545) 1.948 6.955 ( 1.764 0.815 -0.754) 2.084 6.977 ( 1.620 -0.995 -1.185) 2.240 7.029 ( 0.374 0.501 0.528) 0.819 7.039 ( 0.190 -0.292 0.370) 0.508 7.294 ( 0.170 1.084 0.045) 1.099 7.322 ( -0.072 -1.263 -0.326) 1.306 7.412 ( 0.601 0.728 0.310) 0.993 7.429 ( 1.594 -0.636 -0.655) 1.837 8.111 ( 2.255 0.225 -0.450) 2.310 8.119 ( 2.109 -0.437 -0.267) 2.171 8.148 ( 1.237 0.478 0.370) 1.377 8.158 ( 0.997 -0.358 0.489) 1.166 8.480 ( -1.116 0.036 -0.627) 1.281 8.482 ( -1.125 -0.100 -0.580) 1.270 8.531 ( -1.053 1.085 0.814) 1.717 8.558 ( -1.329 -1.020 0.322) 1.706 ======================= Grid point 39 (23/42) ======================= q-point: (-0.50 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( 0.502 2.230 -4.635) 5.168 0.785 ( 0.586 -5.227 -3.565) 6.354 0.829 ( 0.465 -0.017 0.645) 0.795 0.833 ( -1.840 -0.100 -1.188) 2.193 0.874 ( -3.541 1.602 3.703) 5.368 0.915 ( -2.792 -1.125 1.982) 3.605 0.965 ( -0.322 2.095 -0.257) 2.135 0.974 ( -2.133 0.960 3.332) 4.071 1.041 ( 0.772 1.545 0.792) 1.900 1.086 ( 1.354 -1.796 -0.215) 2.260 1.114 ( 3.326 -0.549 1.263) 3.599 1.133 ( 0.580 -1.348 -0.525) 1.559 1.160 ( 3.809 0.326 -1.551) 4.126 1.181 ( 1.625 -1.096 -1.563) 2.507 1.247 ( 1.967 1.819 -0.214) 2.688 1.260 ( 2.470 0.633 1.599) 3.010 1.288 ( 0.221 0.940 0.257) 0.999 1.312 ( 0.979 -0.426 -0.547) 1.199 1.364 ( 1.597 -0.325 -1.268) 2.065 1.388 ( -2.090 -1.084 0.200) 2.363 1.441 ( -2.054 -0.782 2.244) 3.141 1.454 ( -0.573 -0.497 1.084) 1.323 1.516 ( 1.167 0.711 1.030) 1.711 1.537 ( -0.773 -0.919 0.192) 1.216 1.560 ( 0.668 -0.113 -1.990) 2.103 1.565 ( -0.159 -0.645 -1.548) 1.685 1.577 ( 0.502 1.140 0.674) 1.417 1.618 ( -0.685 -0.942 -0.722) 1.370 1.656 ( -4.912 1.404 -0.883) 5.185 1.698 ( -1.839 -1.627 0.175) 2.461 1.717 ( -0.935 1.580 -0.109) 1.839 1.732 ( -0.678 0.322 -0.436) 0.868 1.758 ( -1.438 -0.036 -0.676) 1.590 1.767 ( -2.560 -1.497 0.491) 3.006 1.828 ( 1.121 1.091 1.098) 1.911 1.851 ( 2.319 -0.636 0.693) 2.503 1.901 ( 1.318 1.043 -3.898) 4.245 1.912 ( 3.698 -0.391 -2.490) 4.476 1.940 ( 1.024 -0.314 -1.582) 1.910 1.942 ( 4.752 -0.456 -2.422) 5.353 1.988 ( -0.175 1.042 0.023) 1.057 1.997 ( -0.338 0.175 0.534) 0.656 2.020 ( -1.331 0.533 1.075) 1.792 2.026 ( -2.738 -0.109 0.702) 2.829 2.065 ( -0.025 0.665 0.124) 0.677 2.077 ( 1.226 -0.427 -0.413) 1.363 2.145 ( -1.551 -0.057 2.143) 2.646 2.146 ( -1.236 -0.132 1.902) 2.272 2.234 ( 0.204 0.886 -0.638) 1.111 2.248 ( 1.434 0.099 -1.619) 2.165 2.290 ( -0.396 -0.084 1.326) 1.386 2.309 ( -1.101 -1.388 1.290) 2.192 2.407 ( -0.675 0.750 0.799) 1.287 2.430 ( -1.187 -1.120 0.204) 1.644 2.450 ( 0.257 1.418 -0.532) 1.536 2.475 ( 0.776 -0.534 -0.567) 1.100 2.716 ( -1.420 0.046 -0.431) 1.485 2.724 ( -1.121 -0.515 -0.330) 1.278 2.778 ( 1.220 1.203 1.287) 2.143 2.803 ( 2.124 -0.863 1.193) 2.585 2.869 ( -0.003 -0.026 -0.290) 0.291 2.871 ( -0.291 -0.168 -0.300) 0.450 3.029 ( -0.058 0.510 0.481) 0.704 3.040 ( 0.232 -0.365 0.271) 0.511 3.270 ( 0.962 0.536 0.545) 1.229 3.283 ( 0.761 -0.551 0.628) 1.130 3.321 ( -1.497 0.697 1.196) 2.039 3.338 ( -0.730 -0.660 0.520) 1.113 3.645 ( 0.108 0.599 -0.825) 1.025 3.662 ( 0.249 -0.739 -1.062) 1.317 3.723 ( 0.072 0.990 0.124) 1.001 3.743 ( 0.202 -0.671 -0.299) 0.762 5.659 ( -0.152 0.076 -0.172) 0.242 5.660 ( -0.157 -0.068 -0.216) 0.275 5.786 ( 0.354 0.013 0.050) 0.357 5.786 ( -0.006 -0.019 0.057) 0.060 6.341 ( 0.712 0.510 -1.531) 1.764 6.352 ( 0.569 -0.306 -1.529) 1.660 6.420 ( -0.858 0.206 1.949) 2.140 6.427 ( -0.201 -0.373 1.527) 1.585 6.968 ( 0.338 0.699 -0.803) 1.117 6.986 ( 0.405 -0.739 -1.247) 1.505 7.031 ( -0.557 0.499 0.423) 0.859 7.043 ( -0.149 -0.411 0.402) 0.593 7.297 ( 0.080 0.869 0.189) 0.893 7.319 ( 0.011 -0.943 -0.304) 0.991 7.418 ( -0.142 1.106 0.181) 1.130 7.445 ( 0.749 -1.104 -0.402) 1.394 8.132 ( 0.405 0.198 -0.407) 0.608 8.138 ( 0.129 -0.200 -0.424) 0.486 8.157 ( -0.455 0.220 0.185) 0.538 8.163 ( -0.598 -0.285 0.055) 0.665 8.466 ( 0.158 0.228 -0.510) 0.580 8.471 ( 0.349 -0.227 -0.451) 0.614 8.526 ( -0.178 0.757 0.839) 1.144 8.545 ( -0.254 -0.760 0.225) 0.832 ======================= Grid point 40 (24/42) ======================= q-point: (-0.38 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( -8.381 2.393 -3.916) 9.556 0.691 ( -5.453 -6.250 -5.435) 9.916 0.727 ( -9.201 4.346 2.853) 10.569 0.794 ( -3.984 -1.339 0.075) 4.204 0.871 ( -0.496 -0.300 3.207) 3.259 0.906 ( -0.395 -2.599 3.605) 4.462 0.961 ( -0.935 2.159 0.525) 2.411 0.982 ( 0.245 0.384 1.209) 1.292 1.028 ( -2.024 1.553 1.147) 2.797 1.059 ( -3.893 -1.722 0.118) 4.258 1.129 ( 0.480 0.066 -0.710) 0.860 1.166 ( 0.838 -1.549 -2.092) 2.734 1.187 ( 1.028 2.273 1.471) 2.896 1.216 ( 0.585 0.220 0.499) 0.800 1.248 ( -3.248 0.071 -0.622) 3.308 1.280 ( -2.137 -0.677 -1.231) 2.558 1.301 ( 1.661 2.300 0.075) 2.838 1.322 ( 0.828 0.362 -1.253) 1.546 1.355 ( -0.850 -0.527 -2.774) 2.948 1.378 ( 0.316 -0.472 -0.898) 1.063 1.428 ( -3.471 1.327 0.311) 3.729 1.453 ( -2.175 0.289 -1.149) 2.477 1.473 ( -0.665 -1.376 -0.579) 1.635 1.514 ( -3.316 -1.408 1.116) 3.772 1.525 ( -4.112 1.017 -0.365) 4.251 1.535 ( -3.386 -1.282 -0.345) 3.637 1.548 ( -0.281 -1.214 -0.403) 1.309 1.570 ( -4.786 -1.781 -0.116) 5.108 1.587 ( -1.015 1.237 0.771) 1.777 1.617 ( -4.874 -1.319 0.493) 5.074 1.680 ( -3.630 1.309 0.407) 3.880 1.716 ( -2.258 -1.630 1.186) 3.026 1.753 ( 0.859 0.698 -0.222) 1.129 1.772 ( 1.161 -0.746 -0.160) 1.389 1.810 ( -3.687 0.556 -2.212) 4.336 1.825 ( -3.037 -0.608 -2.390) 3.912 1.857 ( -1.814 2.226 -0.031) 2.872 1.889 ( 0.283 -0.462 -0.202) 0.578 1.929 ( -4.152 0.645 -0.567) 4.240 1.942 ( -1.555 -0.183 -0.263) 1.587 1.973 ( -1.334 0.346 -0.133) 1.385 1.978 ( -0.156 0.173 0.221) 0.321 2.012 ( -1.407 1.382 0.877) 2.158 2.035 ( 2.078 -0.090 -0.106) 2.083 2.110 ( 2.139 -0.261 0.572) 2.229 2.117 ( 2.377 -0.648 0.129) 2.468 2.180 ( 3.352 0.978 0.547) 3.534 2.199 ( 5.279 0.189 0.256) 5.288 2.235 ( 0.370 0.450 -0.170) 0.607 2.256 ( 1.475 0.047 -0.612) 1.598 2.298 ( -1.165 -0.244 0.737) 1.400 2.314 ( 1.252 -1.388 2.945) 3.488 2.412 ( -0.072 0.114 0.192) 0.235 2.422 ( 0.971 -0.784 -0.095) 1.252 2.478 ( 3.118 1.266 -0.768) 3.452 2.499 ( 2.169 -0.420 -0.545) 2.276 2.698 ( -0.036 0.536 0.485) 0.724 2.710 ( -0.606 -0.361 1.303) 1.481 2.798 ( 0.420 1.452 -0.235) 1.530 2.836 ( 0.188 -1.603 -0.120) 1.618 2.870 ( 0.999 -0.044 0.085) 1.004 2.872 ( 1.013 -0.142 0.053) 1.024 3.075 ( 3.975 0.636 0.207) 4.031 3.089 ( 4.197 -0.498 -0.045) 4.227 3.283 ( -0.839 -0.004 0.724) 1.108 3.283 ( -0.617 -0.100 1.121) 1.283 3.318 ( 0.488 1.249 0.591) 1.466 3.347 ( 1.164 -1.082 0.440) 1.649 3.646 ( 0.704 0.664 -0.757) 1.229 3.662 ( 0.867 -0.684 -1.237) 1.658 3.737 ( 1.141 0.830 0.137) 1.417 3.755 ( 1.202 -0.640 -0.289) 1.392 5.630 ( -1.809 0.085 -0.155) 1.817 5.632 ( -1.574 -0.059 -0.101) 1.578 5.853 ( 6.121 0.184 -0.366) 6.135 5.857 ( 6.205 -0.166 -0.012) 6.207 6.340 ( 0.253 0.482 -1.608) 1.698 6.350 ( 0.492 -0.333 -1.900) 1.991 6.433 ( 0.607 0.694 1.848) 2.066 6.452 ( 1.542 -0.850 1.822) 2.534 6.955 ( -1.011 0.662 -0.886) 1.498 6.972 ( -0.765 -0.742 -1.343) 1.714 7.017 ( -1.361 0.839 0.373) 1.642 7.038 ( -0.808 -0.887 0.435) 1.276 7.298 ( -0.121 0.856 0.224) 0.893 7.318 ( 0.213 -0.764 -0.484) 0.929 7.411 ( -0.701 1.433 0.124) 1.600 7.450 ( -0.045 -1.693 -0.039) 1.694 8.114 ( -2.086 0.086 -0.597) 2.171 8.117 ( -1.900 -0.091 -0.280) 1.922 8.139 ( -1.653 0.100 0.340) 1.691 8.142 ( -1.716 -0.124 0.166) 1.729 8.477 ( 1.468 0.512 -0.554) 1.651 8.487 ( 1.672 -0.274 -0.442) 1.751 8.538 ( 0.688 0.423 0.914) 1.219 8.551 ( 0.684 -0.593 0.088) 0.910 ======================= Grid point 41 (25/42) ======================= q-point: (-0.25 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( -9.023 3.899 -1.418) 9.931 0.554 ( -4.708 -7.005 -3.593) 9.174 0.592 ( -8.483 4.243 3.448) 10.092 0.713 ( -5.623 -4.343 2.076) 7.402 0.852 ( -8.292 2.465 -0.399) 8.660 0.907 ( -4.595 -0.502 -1.858) 4.981 0.922 ( -3.602 0.769 2.919) 4.700 0.936 ( -1.640 -0.175 2.367) 2.885 1.010 ( 0.132 2.053 1.596) 2.604 1.039 ( 0.643 0.274 0.544) 0.886 1.108 ( -3.987 -0.058 0.364) 4.004 1.123 ( -1.397 2.159 -4.806) 5.450 1.174 ( 0.034 -2.364 -0.832) 2.506 1.180 ( -4.363 -1.220 -0.261) 4.538 1.197 ( -1.822 0.973 -3.184) 3.795 1.220 ( -3.814 -0.011 -3.448) 5.141 1.261 ( -3.427 -0.022 -0.424) 3.453 1.297 ( -2.309 -0.795 -1.874) 3.078 1.316 ( -1.990 0.868 -0.895) 2.348 1.349 ( 2.231 3.228 -1.451) 4.184 1.366 ( -3.254 -2.218 -1.138) 4.099 1.408 ( -2.239 -1.247 -3.820) 4.600 1.426 ( -4.059 -0.316 2.867) 4.980 1.441 ( -3.723 -0.099 -0.308) 3.737 1.455 ( -0.751 0.208 0.109) 0.787 1.506 ( -3.360 -2.450 2.582) 4.895 1.523 ( -1.301 -0.994 1.145) 1.998 1.530 ( -1.159 -0.242 0.852) 1.458 1.560 ( -2.908 0.363 -0.062) 2.931 1.589 ( -0.922 0.447 1.276) 1.636 1.625 ( -2.808 -0.847 -0.442) 2.966 1.667 ( -2.331 -2.466 -0.177) 3.398 1.707 ( -4.405 1.270 1.410) 4.796 1.720 ( -6.861 0.422 -0.711) 6.911 1.779 ( -2.456 1.099 -0.365) 2.715 1.788 ( -4.198 0.078 -2.431) 4.852 1.823 ( 0.579 0.385 -0.601) 0.919 1.831 ( 2.434 -0.167 0.403) 2.472 1.918 ( -0.768 2.000 1.134) 2.424 1.957 ( 1.190 -1.060 0.184) 1.604 1.965 ( 0.897 1.283 1.825) 2.405 1.982 ( 0.240 -0.011 1.700) 1.717 2.009 ( 0.236 1.961 0.249) 1.990 2.058 ( 0.128 -1.729 1.104) 2.055 2.138 ( 1.369 0.784 0.335) 1.613 2.161 ( 2.193 -0.916 0.315) 2.397 2.203 ( -0.028 0.447 -0.996) 1.092 2.224 ( -0.029 -1.057 -1.488) 1.825 2.266 ( 1.890 0.709 -0.822) 2.179 2.281 ( 0.455 -0.428 -0.857) 1.061 2.317 ( 2.544 2.833 0.900) 3.912 2.386 ( 2.935 -2.676 2.544) 4.716 2.422 ( 1.149 0.323 1.533) 1.943 2.436 ( 0.371 -1.230 0.454) 1.362 2.526 ( 2.614 0.851 -1.488) 3.126 2.536 ( 2.297 0.061 -1.131) 2.561 2.715 ( 0.299 0.755 1.438) 1.652 2.722 ( 0.869 0.348 1.140) 1.475 2.801 ( 0.531 0.435 -0.810) 1.062 2.826 ( -0.416 -1.469 -0.568) 1.630 2.899 ( 2.156 0.327 0.106) 2.183 2.909 ( 2.390 -0.446 0.028) 2.432 3.145 ( 3.506 0.663 -0.160) 3.571 3.161 ( 3.647 -0.556 -0.429) 3.714 3.269 ( -0.814 0.428 0.506) 1.050 3.280 ( -0.525 -0.606 0.398) 0.895 3.339 ( 1.103 1.687 0.647) 2.117 3.375 ( 1.524 -1.356 0.419) 2.082 3.662 ( 1.574 0.604 -0.329) 1.718 3.677 ( 1.785 -0.630 -0.956) 2.120 3.755 ( 0.650 0.739 -0.051) 0.986 3.772 ( 0.837 -0.636 -0.446) 1.142 5.609 ( -0.448 0.258 -0.090) 0.525 5.616 ( -0.197 -0.253 -0.067) 0.327 5.967 ( 6.780 0.375 -1.191) 6.894 5.977 ( 6.741 -0.347 -0.387) 6.761 6.320 ( -1.175 0.476 -1.315) 1.826 6.332 ( -0.958 -0.460 -2.121) 2.372 6.460 ( 0.584 1.562 1.442) 2.204 6.502 ( 2.194 -1.859 1.699) 3.340 6.921 ( -1.842 0.595 -0.905) 2.137 6.940 ( -1.605 -0.918 -1.623) 2.460 6.990 ( -1.944 0.951 0.419) 2.204 7.016 ( -2.025 -1.295 0.241) 2.416 7.296 ( -0.300 1.099 0.124) 1.146 7.320 ( 0.531 -0.890 -0.662) 1.230 7.397 ( -1.000 1.402 0.139) 1.727 7.441 ( -1.107 -2.295 0.046) 2.549 8.064 ( -2.642 0.203 -0.521) 2.701 8.072 ( -2.498 -0.492 -0.084) 2.547 8.107 ( -2.113 0.310 0.468) 2.186 8.111 ( -2.042 -0.063 1.053) 2.298 8.506 ( 2.236 1.046 -0.719) 2.571 8.520 ( 2.281 -0.156 -0.552) 2.352 8.563 ( 1.150 0.007 0.993) 1.519 8.569 ( 1.267 -0.461 -0.052) 1.349 ======================= Grid point 42 (26/42) ======================= q-point: (-0.12 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.277 ( -3.051 7.271 2.060) 8.150 0.420 ( -11.630 6.796 0.893) 13.499 0.513 ( 0.999 -10.247 -3.572) 10.898 0.602 ( -7.392 -7.393 -1.035) 10.506 0.664 ( -10.192 9.303 8.540) 16.228 0.785 ( -2.596 -0.946 0.229) 2.773 0.914 ( -2.364 2.563 -0.099) 3.488 0.945 ( 0.625 -0.794 -1.219) 1.583 0.987 ( -2.698 -0.327 -1.261) 2.996 1.037 ( 0.808 2.225 1.322) 2.712 1.050 ( -2.066 0.506 -5.776) 6.155 1.083 ( -2.855 -4.029 -0.057) 4.938 1.120 ( -1.066 0.650 -3.473) 3.690 1.130 ( 0.258 -1.488 2.342) 2.787 1.163 ( -0.399 1.771 -2.031) 2.724 1.196 ( -0.208 -0.567 -1.353) 1.481 1.204 ( 0.831 -1.603 -1.365) 2.264 1.230 ( -1.687 -1.687 0.624) 2.466 1.300 ( 0.585 1.854 -0.881) 2.134 1.334 ( -3.482 1.420 -1.563) 4.072 1.351 ( 0.622 -1.576 -0.724) 1.842 1.364 ( -1.755 -1.255 -2.331) 3.176 1.392 ( -0.243 -0.399 0.423) 0.630 1.400 ( -0.992 -0.760 0.174) 1.262 1.425 ( -4.392 1.310 0.334) 4.595 1.448 ( -1.297 1.486 2.414) 3.118 1.499 ( -2.729 0.291 0.718) 2.837 1.518 ( -2.345 1.965 1.062) 3.239 1.543 ( -1.192 0.106 0.009) 1.197 1.552 ( -2.665 -2.112 2.137) 4.017 1.580 ( -3.316 -3.330 2.965) 5.556 1.595 ( -5.293 -1.829 1.044) 5.697 1.629 ( -1.442 1.015 -0.465) 1.824 1.648 ( -0.803 -0.108 -0.610) 1.014 1.691 ( -1.684 2.591 -1.787) 3.569 1.750 ( -1.570 -1.447 -0.719) 2.253 1.847 ( 0.531 4.203 0.243) 4.244 1.881 ( 2.326 0.430 1.272) 2.686 1.924 ( -0.939 -0.495 1.652) 1.963 1.960 ( 1.234 -1.734 -1.624) 2.677 1.986 ( -1.293 0.908 0.233) 1.597 1.996 ( -1.034 0.169 1.584) 1.899 2.032 ( 2.342 2.198 1.367) 3.490 2.071 ( 0.535 -1.423 1.040) 1.842 2.163 ( 1.280 0.741 -0.690) 1.632 2.184 ( 1.397 -0.856 -1.495) 2.218 2.216 ( 1.769 0.417 -0.302) 1.842 2.224 ( 1.816 -0.080 -0.432) 1.869 2.279 ( 0.245 0.352 -0.330) 0.541 2.288 ( 0.451 -0.292 -0.452) 0.703 2.329 ( -0.740 2.550 -0.855) 2.790 2.393 ( -1.760 -2.760 -2.321) 4.013 2.464 ( 1.049 0.544 1.453) 1.873 2.488 ( 2.261 -1.707 3.129) 4.221 2.541 ( 0.647 0.581 -1.077) 1.385 2.546 ( 0.171 0.067 -1.622) 1.632 2.731 ( 0.733 1.137 0.751) 1.547 2.747 ( 1.403 0.212 0.139) 1.426 2.798 ( -0.526 -0.057 -0.153) 0.551 2.816 ( -0.514 -1.276 -0.225) 1.394 2.934 ( 1.479 0.451 -0.531) 1.635 2.946 ( 1.530 -0.498 -0.087) 1.611 3.192 ( 1.817 0.612 -0.184) 1.925 3.207 ( 1.790 -0.601 -0.528) 1.960 3.262 ( -0.270 0.456 0.067) 0.534 3.274 ( -0.384 -0.646 0.031) 0.753 3.365 ( 1.080 1.872 0.878) 2.333 3.406 ( 1.546 -1.526 0.391) 2.208 3.692 ( 1.725 0.450 0.120) 1.787 3.705 ( 1.717 -0.614 -0.669) 1.942 3.755 ( -0.585 0.770 -0.188) 0.985 3.773 ( -0.390 -0.730 -0.395) 0.917 5.608 ( 0.204 0.346 0.019) 0.402 5.619 ( 0.393 -0.480 -0.114) 0.631 6.055 ( 3.681 0.851 -1.025) 3.914 6.074 ( 4.092 -0.638 -0.028) 4.142 6.290 ( -1.367 0.035 -0.628) 1.504 6.293 ( -0.621 -0.152 -0.173) 0.663 6.459 ( -1.772 2.624 0.458) 3.199 6.534 ( -0.742 -3.751 0.345) 3.839 6.884 ( -1.463 -0.000 -0.623) 1.590 6.889 ( -2.208 -0.469 -1.717) 2.837 6.959 ( -1.807 0.573 0.778) 2.049 6.975 ( -2.314 -0.829 0.367) 2.485 7.290 ( -0.374 1.240 0.115) 1.300 7.324 ( 0.153 -1.603 -0.535) 1.697 7.380 ( -0.884 0.749 0.079) 1.161 7.406 ( -2.550 -1.756 -0.265) 3.107 8.022 ( -1.504 0.379 -0.261) 1.572 8.038 ( -1.150 -1.020 0.001) 1.537 8.078 ( -1.479 0.546 0.841) 1.787 8.092 ( -1.371 -0.713 1.928) 2.471 8.545 ( 2.767 1.347 -1.072) 3.259 8.552 ( 1.527 0.323 -0.432) 1.620 8.589 ( 1.063 -0.125 0.848) 1.365 8.593 ( 1.374 -0.266 -0.064) 1.401 ======================= Grid point 51 (27/42) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( 5.409 0.000 9.047) 10.540 0.483 ( -1.248 0.000 7.981) 8.078 0.571 ( -0.945 0.000 -2.746) 2.904 0.602 ( 3.090 0.000 -6.765) 7.437 0.682 ( -6.146 0.000 3.913) 7.286 0.773 ( -3.058 0.000 9.078) 9.579 0.800 ( -2.394 0.000 1.199) 2.678 0.870 ( 2.105 0.000 -10.375) 10.587 0.921 ( 3.580 0.000 -1.835) 4.023 0.925 ( 1.874 0.000 -3.532) 3.998 0.967 ( 0.444 0.000 1.452) 1.518 1.017 ( 2.983 0.000 1.289) 3.250 1.101 ( -2.364 0.000 0.059) 2.365 1.128 ( 2.383 0.000 -1.874) 3.031 1.214 ( 0.898 0.000 1.336) 1.609 1.240 ( -2.240 0.000 -0.078) 2.242 1.244 ( 3.623 0.000 1.285) 3.844 1.269 ( -3.827 0.000 0.932) 3.939 1.301 ( -3.348 0.000 -2.045) 3.923 1.307 ( 0.743 0.000 -1.358) 1.548 1.324 ( -0.404 0.000 0.339) 0.528 1.327 ( -0.164 0.000 -0.294) 0.337 1.358 ( 1.122 0.000 0.054) 1.123 1.375 ( 2.031 0.000 -1.894) 2.778 1.420 ( -5.254 0.000 0.814) 5.317 1.432 ( 3.369 0.000 -1.723) 3.784 1.483 ( -0.206 0.000 0.743) 0.771 1.500 ( 3.156 0.000 -0.815) 3.259 1.528 ( -3.275 0.000 0.793) 3.370 1.545 ( 4.121 0.000 -1.117) 4.270 1.607 ( 1.632 0.000 1.624) 2.303 1.625 ( -0.773 0.000 -1.351) 1.557 1.641 ( 2.889 0.000 1.783) 3.395 1.685 ( -1.911 0.000 0.043) 1.912 1.737 ( 1.241 0.000 4.319) 4.494 1.746 ( 0.433 0.000 1.762) 1.814 1.792 ( -2.205 0.000 2.505) 3.337 1.840 ( -4.968 0.000 1.073) 5.082 1.848 ( -0.185 0.000 -4.266) 4.270 1.903 ( 2.051 0.000 -3.785) 4.305 2.014 ( -1.398 0.000 2.201) 2.607 2.021 ( 0.161 0.000 0.985) 0.998 2.068 ( 1.036 0.000 1.681) 1.975 2.076 ( -0.103 0.000 0.447) 0.459 2.141 ( -1.192 0.000 -1.642) 2.029 2.145 ( -0.490 0.000 -2.679) 2.723 2.200 ( -0.152 0.000 -0.039) 0.157 2.232 ( 0.968 0.000 -3.180) 3.324 2.273 ( 0.369 0.000 0.291) 0.470 2.276 ( -0.761 0.000 0.119) 0.770 2.318 ( -0.274 0.000 1.025) 1.061 2.327 ( 0.572 0.000 0.224) 0.614 2.459 ( 0.474 0.000 0.989) 1.097 2.489 ( -0.472 0.000 -1.758) 1.820 2.574 ( -0.227 0.000 0.974) 1.000 2.586 ( 1.004 0.000 -0.188) 1.021 2.751 ( -2.102 0.000 1.518) 2.593 2.760 ( 1.449 0.000 0.727) 1.621 2.796 ( 1.826 0.000 -0.961) 2.064 2.797 ( -0.998 0.000 -1.345) 1.675 2.918 ( 0.510 0.000 -0.047) 0.512 2.930 ( -1.559 0.000 -1.089) 1.902 3.219 ( 0.420 0.000 1.258) 1.326 3.235 ( 1.062 0.000 0.090) 1.066 3.247 ( -0.626 0.000 -0.106) 0.635 3.256 ( -0.796 0.000 -1.164) 1.410 3.396 ( -0.289 0.000 1.968) 1.989 3.429 ( 0.123 0.000 -1.299) 1.305 3.723 ( -1.526 0.000 0.339) 1.563 3.729 ( 2.099 0.000 -0.430) 2.143 3.736 ( 1.099 0.000 0.717) 1.313 3.754 ( -1.298 0.000 -0.909) 1.584 5.616 ( 0.095 0.000 0.355) 0.368 5.623 ( -0.060 0.000 -0.337) 0.342 6.173 ( -0.274 0.000 1.660) 1.682 6.200 ( 4.154 0.000 -1.128) 4.305 6.307 ( 3.448 0.000 0.735) 3.525 6.315 ( -1.399 0.000 -0.002) 1.399 6.395 ( 0.766 0.000 1.534) 1.715 6.438 ( -4.224 0.000 -2.572) 4.945 6.883 ( -0.791 0.000 0.483) 0.927 6.895 ( 2.587 0.000 -0.733) 2.689 6.961 ( -0.737 0.000 0.868) 1.139 6.970 ( 1.208 0.000 -0.079) 1.210 7.289 ( 0.156 0.000 0.904) 0.917 7.308 ( -0.918 0.000 -0.922) 1.301 7.371 ( -0.300 0.000 0.488) 0.573 7.380 ( 0.223 0.000 -0.282) 0.359 8.020 ( 0.494 0.000 0.920) 1.044 8.040 ( -0.424 0.000 -0.958) 1.048 8.078 ( 0.874 0.000 0.869) 1.233 8.092 ( -1.952 0.000 -0.658) 2.060 8.532 ( 0.589 0.000 0.602) 0.842 8.545 ( -0.409 0.000 -0.639) 0.758 8.618 ( -1.330 0.000 1.081) 1.713 8.641 ( 1.831 0.000 -1.277) 2.232 ======================= Grid point 52 (28/42) ======================= q-point: ( 0.12 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 0.817 0.000 -0.384) 0.902 0.574 ( 4.500 0.000 -6.678) 8.052 0.615 ( 5.025 0.000 -1.955) 5.392 0.634 ( 6.965 0.000 1.632) 7.153 0.645 ( -0.906 0.000 10.311) 10.351 0.765 ( -0.583 0.000 3.302) 3.354 0.779 ( -0.458 0.000 3.121) 3.155 0.837 ( 2.448 0.000 -7.266) 7.668 0.963 ( 4.401 0.000 -2.932) 5.288 0.981 ( 1.340 0.000 0.467) 1.419 1.029 ( 5.250 0.000 -2.020) 5.625 1.080 ( 1.269 0.000 3.986) 4.183 1.151 ( 9.843 0.000 -5.919) 11.485 1.173 ( 0.362 0.000 -1.147) 1.203 1.188 ( -2.552 0.000 -3.254) 4.135 1.227 ( -2.967 0.000 1.601) 3.372 1.250 ( 2.745 0.000 -2.401) 3.647 1.254 ( -1.235 0.000 0.083) 1.238 1.285 ( 2.075 0.000 5.010) 5.423 1.314 ( -1.122 0.000 -0.576) 1.261 1.324 ( -0.099 0.000 1.096) 1.100 1.331 ( 2.194 0.000 0.392) 2.228 1.367 ( 1.675 0.000 1.403) 2.185 1.387 ( 2.646 0.000 0.207) 2.654 1.426 ( 4.710 0.000 -2.838) 5.499 1.482 ( 1.056 0.000 -0.858) 1.361 1.494 ( 0.771 0.000 1.502) 1.688 1.504 ( 0.169 0.000 -2.231) 2.237 1.546 ( 6.990 0.000 -0.220) 6.993 1.597 ( -0.493 0.000 -3.646) 3.679 1.628 ( 4.998 0.000 -1.411) 5.194 1.642 ( 1.994 0.000 0.933) 2.201 1.672 ( 1.857 0.000 0.401) 1.900 1.733 ( -0.259 0.000 2.441) 2.455 1.738 ( 1.690 0.000 -1.854) 2.508 1.759 ( -0.260 0.000 -1.201) 1.229 1.797 ( 0.491 0.000 4.345) 4.373 1.829 ( 0.023 0.000 4.605) 4.605 1.854 ( 1.560 0.000 0.023) 1.560 1.903 ( 0.266 0.000 -2.920) 2.932 1.998 ( -1.635 0.000 1.868) 2.482 2.029 ( -0.350 0.000 0.879) 0.946 2.056 ( -1.969 0.000 -0.552) 2.045 2.083 ( 0.051 0.000 -0.188) 0.194 2.110 ( -0.542 0.000 0.305) 0.622 2.120 ( -0.576 0.000 0.346) 0.672 2.190 ( 0.124 0.000 0.331) 0.354 2.196 ( -1.292 0.000 -0.800) 1.520 2.282 ( 0.229 0.000 0.664) 0.703 2.293 ( 0.090 0.000 0.306) 0.319 2.324 ( -0.786 0.000 -0.984) 1.259 2.345 ( 1.369 0.000 0.547) 1.475 2.462 ( -0.681 0.000 -1.891) 2.010 2.469 ( -0.496 0.000 1.571) 1.647 2.559 ( -1.657 0.000 -0.039) 1.657 2.577 ( -1.538 0.000 -0.997) 1.833 2.715 ( -2.362 0.000 1.096) 2.604 2.743 ( -2.240 0.000 0.505) 2.296 2.808 ( 1.924 0.000 -1.142) 2.237 2.810 ( 0.093 0.000 -0.443) 0.453 2.902 ( -1.166 0.000 -0.161) 1.177 2.934 ( 0.252 0.000 1.162) 1.189 3.212 ( -2.054 0.000 -0.661) 2.158 3.220 ( -1.829 0.000 -1.646) 2.461 3.236 ( -0.745 0.000 1.917) 2.056 3.243 ( -0.367 0.000 0.250) 0.444 3.394 ( -1.383 0.000 1.767) 2.244 3.410 ( -0.936 0.000 -1.262) 1.571 3.693 ( -1.760 0.000 -0.064) 1.761 3.721 ( -1.443 0.000 -0.916) 1.710 3.756 ( 1.107 0.000 -0.637) 1.277 3.758 ( 0.205 0.000 0.879) 0.903 5.616 ( -0.260 0.000 -0.315) 0.408 5.617 ( -0.183 0.000 0.261) 0.319 6.095 ( -7.153 0.000 -1.200) 7.253 6.140 ( -6.685 0.000 -1.688) 6.895 6.296 ( 0.653 0.000 -0.909) 1.119 6.346 ( 1.385 0.000 -2.657) 2.996 6.434 ( 2.313 0.000 0.246) 2.326 6.468 ( 2.439 0.000 3.529) 4.290 6.874 ( 0.392 0.000 -0.467) 0.609 6.916 ( 1.443 0.000 -1.634) 2.179 6.977 ( 1.589 0.000 0.726) 1.747 7.010 ( 2.552 0.000 -1.372) 2.897 7.294 ( -0.679 0.000 1.066) 1.264 7.301 ( 1.133 0.000 -0.962) 1.486 7.381 ( 0.919 0.000 0.859) 1.258 7.384 ( 0.292 0.000 -0.241) 0.379 8.034 ( 0.750 0.000 -0.686) 1.017 8.048 ( 1.701 0.000 0.727) 1.850 8.079 ( 0.699 0.000 0.040) 0.700 8.111 ( 1.645 0.000 1.182) 2.026 8.523 ( -1.253 0.000 -0.790) 1.481 8.535 ( -0.756 0.000 0.310) 0.817 8.586 ( -2.606 0.000 0.739) 2.708 8.635 ( -1.098 0.000 -0.992) 1.480 ======================= Grid point 53 (29/42) ======================= q-point: ( 0.25 0.00 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( 2.772 0.000 -1.220) 3.029 0.673 ( 9.997 0.000 -3.430) 10.569 0.680 ( 6.323 0.000 -4.699) 7.878 0.770 ( 3.037 0.000 5.595) 6.366 0.773 ( 5.220 0.000 7.580) 9.203 0.844 ( 3.724 0.000 5.565) 6.696 0.846 ( 5.652 0.000 -2.755) 6.287 0.863 ( 8.038 0.000 -3.063) 8.602 0.992 ( 1.097 0.000 -0.439) 1.181 1.019 ( 1.684 0.000 0.212) 1.698 1.096 ( 3.037 0.000 -2.177) 3.736 1.100 ( -0.542 0.000 -0.984) 1.124 1.138 ( 0.130 0.000 -2.487) 2.490 1.152 ( 0.198 0.000 0.133) 0.238 1.198 ( -1.712 0.000 3.098) 3.539 1.215 ( -0.817 0.000 1.943) 2.107 1.267 ( 6.186 0.000 -7.061) 9.388 1.286 ( 0.677 0.000 -1.499) 1.645 1.296 ( -0.816 0.000 -2.804) 2.920 1.323 ( 6.194 0.000 -2.891) 6.836 1.343 ( -1.048 0.000 3.199) 3.366 1.382 ( 2.176 0.000 -0.599) 2.257 1.445 ( 3.988 0.000 1.028) 4.118 1.469 ( -0.167 0.000 -0.943) 0.957 1.480 ( 5.218 0.000 -0.413) 5.235 1.493 ( 6.158 0.000 2.558) 6.668 1.543 ( 4.603 0.000 -1.729) 4.917 1.608 ( 7.450 0.000 3.551) 8.253 1.611 ( 4.302 0.000 -3.316) 5.431 1.641 ( 1.238 0.000 0.733) 1.439 1.665 ( -0.314 0.000 0.465) 0.561 1.670 ( 1.135 0.000 -2.291) 2.557 1.693 ( 0.454 0.000 -1.746) 1.804 1.699 ( 2.053 0.000 0.001) 2.053 1.793 ( 5.721 0.000 -2.031) 6.071 1.817 ( -1.210 0.000 2.181) 2.494 1.826 ( 4.470 0.000 2.208) 4.986 1.854 ( -0.612 0.000 -1.233) 1.376 1.868 ( -1.231 0.000 -1.528) 1.962 1.878 ( 0.435 0.000 5.043) 5.062 1.977 ( -2.761 0.000 1.677) 3.230 2.003 ( -2.235 0.000 -0.193) 2.243 2.035 ( 0.679 0.000 -1.237) 1.411 2.074 ( -0.807 0.000 -0.754) 1.104 2.133 ( 0.891 0.000 0.952) 1.304 2.135 ( 1.479 0.000 0.499) 1.561 2.182 ( 0.017 0.000 -0.048) 0.051 2.206 ( 0.494 0.000 1.214) 1.310 2.250 ( -3.792 0.000 -0.414) 3.814 2.265 ( -3.153 0.000 -1.116) 3.345 2.283 ( -1.760 0.000 0.194) 1.770 2.390 ( 1.021 0.000 3.505) 3.650 2.444 ( 0.136 0.000 -1.494) 1.500 2.466 ( -1.235 0.000 1.535) 1.970 2.518 ( -3.828 0.000 -1.156) 3.999 2.522 ( -1.990 0.000 -0.780) 2.137 2.700 ( -0.383 0.000 1.703) 1.746 2.730 ( 0.320 0.000 1.122) 1.167 2.798 ( -1.132 0.000 0.191) 1.148 2.810 ( -0.671 0.000 -1.754) 1.878 2.879 ( -1.416 0.000 0.274) 1.443 2.925 ( -1.858 0.000 0.082) 1.859 3.151 ( -4.101 0.000 -0.115) 4.103 3.157 ( -3.877 0.000 -1.107) 4.032 3.242 ( -0.071 0.000 1.802) 1.803 3.245 ( 0.683 0.000 0.407) 0.795 3.382 ( -1.017 0.000 -1.240) 1.604 3.382 ( -1.321 0.000 1.500) 1.998 3.661 ( -1.602 0.000 -0.348) 1.639 3.687 ( -1.405 0.000 -1.264) 1.890 3.753 ( -1.351 0.000 0.790) 1.565 3.760 ( -0.143 0.000 -0.504) 0.524 5.614 ( 0.442 0.000 -0.284) 0.525 5.618 ( 0.326 0.000 0.078) 0.335 5.955 ( -6.960 0.000 -0.985) 7.029 5.997 ( -7.816 0.000 -0.627) 7.841 6.306 ( 0.907 0.000 -0.847) 1.242 6.342 ( 0.444 0.000 -2.222) 2.266 6.457 ( -0.098 0.000 0.468) 0.478 6.497 ( -1.701 0.000 2.701) 3.192 6.900 ( 2.391 0.000 -0.120) 2.394 6.935 ( 2.054 0.000 -1.671) 2.648 7.016 ( 1.686 0.000 0.911) 1.917 7.030 ( 1.079 0.000 -1.033) 1.494 7.287 ( -0.558 0.000 0.798) 0.974 7.318 ( 1.347 0.000 -1.529) 2.038 7.392 ( 1.105 0.000 -0.307) 1.147 7.409 ( 0.779 0.000 1.537) 1.723 8.059 ( 2.362 0.000 -0.380) 2.393 8.087 ( 2.162 0.000 0.119) 2.165 8.107 ( 2.157 0.000 0.022) 2.157 8.146 ( 1.390 0.000 0.475) 1.469 8.493 ( -1.319 0.000 -0.711) 1.498 8.507 ( -2.108 0.000 -0.184) 2.116 8.554 ( -1.590 0.000 0.888) 1.821 8.601 ( -1.838 0.000 -0.493) 1.903 ======================= Grid point 54 (30/42) ======================= q-point: ( 0.38 0.00 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( 4.697 0.000 0.099) 4.698 0.755 ( 5.583 0.000 -5.214) 7.639 0.795 ( 4.815 0.000 -1.577) 5.066 0.847 ( 2.683 0.000 1.201) 2.940 0.895 ( 2.274 0.000 0.260) 2.289 0.904 ( 5.063 0.000 2.790) 5.781 0.970 ( 2.252 0.000 5.575) 6.013 0.983 ( -4.171 0.000 0.559) 4.208 1.015 ( 7.311 0.000 -0.441) 7.325 1.020 ( 2.576 0.000 -0.571) 2.638 1.088 ( -0.379 0.000 -2.960) 2.984 1.099 ( 2.213 0.000 -1.822) 2.867 1.176 ( -0.684 0.000 5.076) 5.122 1.178 ( 2.772 0.000 1.516) 3.159 1.192 ( -1.242 0.000 2.850) 3.109 1.260 ( -0.776 0.000 -0.814) 1.125 1.270 ( 1.615 0.000 -3.645) 3.986 1.275 ( 3.229 0.000 0.527) 3.271 1.292 ( 1.525 0.000 -2.318) 2.775 1.342 ( 1.347 0.000 0.304) 1.381 1.428 ( 6.595 0.000 -1.953) 6.878 1.444 ( 3.549 0.000 -2.006) 4.077 1.447 ( -0.057 0.000 0.652) 0.654 1.531 ( 3.695 0.000 0.867) 3.796 1.571 ( 1.699 0.000 -0.259) 1.719 1.582 ( 1.334 0.000 0.350) 1.379 1.599 ( 0.028 0.000 -3.509) 3.509 1.617 ( 1.806 0.000 1.128) 2.129 1.629 ( -0.240 0.000 2.219) 2.232 1.653 ( 3.593 0.000 -0.210) 3.599 1.726 ( 3.124 0.000 1.554) 3.489 1.737 ( 3.824 0.000 -3.638) 5.277 1.764 ( 4.873 0.000 -1.544) 5.111 1.767 ( -3.955 0.000 -2.208) 4.530 1.776 ( 6.838 0.000 1.324) 6.965 1.790 ( -0.488 0.000 -0.890) 1.015 1.849 ( 0.091 0.000 -2.081) 2.083 1.864 ( -1.232 0.000 3.333) 3.553 1.908 ( -4.136 0.000 2.451) 4.808 1.912 ( 4.310 0.000 0.059) 4.311 1.970 ( 2.895 0.000 2.078) 3.563 1.982 ( 1.125 0.000 0.028) 1.125 2.032 ( -2.668 0.000 -0.686) 2.755 2.046 ( 1.096 0.000 -2.296) 2.544 2.105 ( -3.905 0.000 -0.230) 3.911 2.132 ( -2.814 0.000 -0.418) 2.844 2.162 ( -3.926 0.000 -0.542) 3.964 2.180 ( 0.599 0.000 -1.483) 1.599 2.221 ( 0.335 0.000 0.822) 0.887 2.231 ( -3.140 0.000 1.129) 3.337 2.285 ( 2.826 0.000 1.090) 3.029 2.404 ( -2.699 0.000 2.478) 3.664 2.434 ( -1.868 0.000 -0.742) 2.010 2.447 ( -1.703 0.000 0.604) 1.807 2.450 ( -0.564 0.000 -0.789) 0.969 2.482 ( -1.779 0.000 -0.260) 1.798 2.711 ( 0.230 0.000 -0.348) 0.417 2.754 ( -1.757 0.000 -0.054) 1.758 2.779 ( 1.709 0.000 -0.193) 1.720 2.789 ( -0.348 0.000 2.226) 2.253 2.861 ( -0.423 0.000 -0.170) 0.455 2.886 ( -1.666 0.000 -0.626) 1.780 3.076 ( -4.091 0.000 0.529) 4.125 3.080 ( -3.560 0.000 -0.267) 3.570 3.262 ( 0.570 0.000 1.763) 1.853 3.272 ( 1.561 0.000 0.772) 1.741 3.356 ( -0.790 0.000 -1.129) 1.378 3.366 ( -1.743 0.000 0.987) 2.003 3.636 ( -0.748 0.000 -0.352) 0.826 3.657 ( -0.612 0.000 -1.423) 1.549 3.732 ( -1.448 0.000 0.851) 1.680 3.748 ( -0.567 0.000 -0.594) 0.822 5.632 ( 1.734 0.000 -0.233) 1.750 5.635 ( 1.567 0.000 -0.129) 1.572 5.839 ( -5.340 0.000 -0.170) 5.343 5.862 ( -6.569 0.000 -0.049) 6.569 6.313 ( 0.484 0.000 -0.354) 0.600 6.334 ( 0.196 0.000 -1.286) 1.301 6.450 ( -0.709 0.000 0.495) 0.864 6.471 ( -2.411 0.000 1.512) 2.846 6.937 ( 1.497 0.000 -0.000) 1.497 6.957 ( 1.549 0.000 -1.458) 2.127 7.040 ( 0.779 0.000 -0.518) 0.936 7.041 ( 0.263 0.000 0.838) 0.878 7.290 ( 0.097 0.000 0.731) 0.738 7.322 ( 0.303 0.000 -1.116) 1.156 7.417 ( 1.898 0.000 -0.845) 2.078 7.425 ( -0.371 0.000 1.485) 1.531 8.100 ( 2.173 0.000 -0.240) 2.186 8.121 ( 1.485 0.000 -0.276) 1.510 8.145 ( 1.692 0.000 0.061) 1.693 8.166 ( 0.700 0.000 -0.204) 0.730 8.469 ( -0.669 0.000 -0.549) 0.866 8.473 ( -1.469 0.000 -0.010) 1.469 8.539 ( -0.861 0.000 0.905) 1.249 8.568 ( -1.300 0.000 -0.360) 1.349 ======================= Grid point 55 (31/42) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 0.719 0.000 2.431) 2.535 0.758 ( -0.752 0.000 -6.362) 6.406 0.833 ( 0.283 0.000 0.449) 0.531 0.845 ( -4.314 0.000 -0.342) 4.328 0.928 ( -1.859 0.000 4.559) 4.924 0.953 ( 1.739 0.000 3.725) 4.111 0.975 ( -2.327 0.000 3.023) 3.815 0.989 ( 2.024 0.000 1.209) 2.358 1.034 ( -0.943 0.000 -4.120) 4.227 1.070 ( 2.337 0.000 -4.300) 4.894 1.098 ( 1.997 0.000 -1.488) 2.491 1.117 ( 1.602 0.000 -2.642) 3.090 1.184 ( -1.114 0.000 3.205) 3.394 1.215 ( -0.526 0.000 3.254) 3.296 1.219 ( -0.949 0.000 -0.014) 0.949 1.244 ( 0.723 0.000 -0.480) 0.868 1.301 ( 1.681 0.000 -1.369) 2.168 1.302 ( 4.297 0.000 -2.196) 4.826 1.325 ( 0.890 0.000 2.653) 2.798 1.384 ( -0.574 0.000 -1.844) 1.931 1.439 ( 2.004 0.000 0.965) 2.224 1.460 ( -2.692 0.000 -0.844) 2.821 1.505 ( 0.808 0.000 0.566) 0.986 1.544 ( -1.095 0.000 -1.793) 2.101 1.571 ( -0.354 0.000 0.242) 0.429 1.572 ( -1.083 0.000 0.431) 1.165 1.613 ( 2.103 0.000 1.782) 2.756 1.633 ( -5.762 0.000 -0.192) 5.765 1.652 ( -0.470 0.000 2.092) 2.145 1.682 ( -2.382 0.000 -1.109) 2.628 1.687 ( 3.123 0.000 0.156) 3.127 1.713 ( -0.705 0.000 -1.733) 1.871 1.770 ( 1.889 0.000 0.135) 1.894 1.799 ( 1.283 0.000 -3.164) 3.414 1.815 ( -7.048 0.000 0.958) 7.113 1.834 ( 5.480 0.000 -0.866) 5.548 1.861 ( -2.244 0.000 1.594) 2.752 1.889 ( 3.873 0.000 -1.235) 4.065 1.923 ( 6.174 0.000 0.257) 6.180 1.930 ( -4.776 0.000 -0.437) 4.796 1.987 ( -1.283 0.000 1.206) 1.761 2.008 ( 1.248 0.000 -0.244) 1.272 2.028 ( -3.680 0.000 1.217) 3.875 2.042 ( -4.303 0.000 0.368) 4.318 2.049 ( 2.991 0.000 -0.170) 2.996 2.060 ( 3.507 0.000 -1.661) 3.880 2.136 ( 0.251 0.000 -0.574) 0.627 2.150 ( -1.024 0.000 -1.561) 1.867 2.225 ( 0.619 0.000 0.455) 0.768 2.232 ( 0.432 0.000 0.077) 0.439 2.329 ( 1.916 0.000 1.684) 2.551 2.348 ( -3.228 0.000 0.016) 3.228 2.418 ( 0.747 0.000 0.704) 1.026 2.424 ( -0.853 0.000 -0.035) 0.854 2.450 ( -2.153 0.000 0.607) 2.237 2.466 ( 1.948 0.000 -0.763) 2.092 2.705 ( -1.793 0.000 -0.277) 1.814 2.711 ( 1.064 0.000 -0.813) 1.339 2.803 ( -1.045 0.000 2.084) 2.332 2.828 ( 2.135 0.000 -0.161) 2.141 2.863 ( 0.469 0.000 -0.162) 0.496 2.866 ( -0.334 0.000 -0.322) 0.464 3.035 ( -0.282 0.000 0.639) 0.698 3.044 ( 0.355 0.000 -0.232) 0.424 3.285 ( 0.540 0.000 1.438) 1.536 3.300 ( 0.596 0.000 0.162) 0.617 3.336 ( -2.100 0.000 0.619) 2.190 3.344 ( 0.616 0.000 -0.420) 0.745 3.629 ( 0.011 0.000 0.045) 0.046 3.643 ( 0.179 0.000 -1.324) 1.336 3.722 ( -0.175 0.000 0.803) 0.822 3.738 ( 0.344 0.000 -0.795) 0.866 5.655 ( -0.066 0.000 -0.069) 0.095 5.656 ( -0.120 0.000 -0.199) 0.232 5.787 ( 0.762 0.000 0.059) 0.764 5.788 ( -0.567 0.000 0.018) 0.567 6.319 ( 0.327 0.000 -0.131) 0.353 6.329 ( 0.192 0.000 -1.059) 1.076 6.448 ( -1.065 0.000 0.916) 1.405 6.451 ( 0.688 0.000 0.542) 0.875 6.951 ( 0.025 0.000 0.025) 0.036 6.964 ( 0.351 0.000 -1.247) 1.296 7.040 ( -0.884 0.000 0.707) 1.132 7.050 ( 0.564 0.000 -0.244) 0.615 7.298 ( 0.056 0.000 0.784) 0.786 7.316 ( -0.036 0.000 -0.942) 0.943 7.420 ( -1.195 0.000 1.031) 1.579 7.442 ( 1.640 0.000 -1.087) 1.968 8.125 ( 0.529 0.000 -0.034) 0.530 8.129 ( -0.394 0.000 -0.434) 0.586 8.162 ( 0.038 0.000 0.276) 0.279 8.166 ( -0.533 0.000 -0.168) 0.558 8.457 ( -0.237 0.000 0.053) 0.243 8.463 ( 0.485 0.000 -0.493) 0.691 8.539 ( 0.057 0.000 0.899) 0.901 8.551 ( -0.259 0.000 -0.385) 0.464 ======================= Grid point 56 (32/42) ======================= q-point: (-0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( -6.774 0.000 5.152) 8.510 0.658 ( -4.221 0.000 -4.899) 6.466 0.741 ( -7.949 0.000 3.582) 8.719 0.819 ( -2.968 0.000 2.406) 3.821 0.928 ( -0.960 0.000 0.427) 1.051 0.942 ( -2.792 0.000 -0.943) 2.947 0.983 ( -3.696 0.000 0.190) 3.701 1.000 ( 0.229 0.000 0.076) 0.242 1.006 ( 0.561 0.000 1.772) 1.859 1.060 ( -2.848 0.000 -2.351) 3.693 1.100 ( 0.831 0.000 -1.774) 1.959 1.106 ( 0.242 0.000 -3.678) 3.686 1.160 ( -3.895 0.000 -1.544) 4.189 1.178 ( -2.264 0.000 2.848) 3.638 1.226 ( 0.570 0.000 -1.275) 1.397 1.253 ( 1.069 0.000 -1.676) 1.988 1.305 ( -4.028 0.000 -1.992) 4.494 1.308 ( -3.804 0.000 0.868) 3.901 1.314 ( 0.709 0.000 -5.037) 5.087 1.366 ( 2.942 0.000 -0.838) 3.059 1.394 ( -3.121 0.000 0.934) 3.257 1.396 ( -7.313 0.000 1.232) 7.417 1.466 ( -3.138 0.000 -1.622) 3.532 1.522 ( -3.250 0.000 2.344) 4.007 1.535 ( 0.022 0.000 1.124) 1.124 1.577 ( -0.893 0.000 0.406) 0.981 1.577 ( -1.786 0.000 0.729) 1.929 1.624 ( -5.189 0.000 1.314) 5.353 1.643 ( -0.882 0.000 1.513) 1.751 1.649 ( 0.294 0.000 -0.916) 0.962 1.683 ( -4.906 0.000 0.816) 4.973 1.738 ( -0.009 0.000 0.821) 0.821 1.749 ( 0.786 0.000 0.354) 0.862 1.775 ( -4.938 0.000 -0.134) 4.940 1.777 ( -0.477 0.000 -3.231) 3.266 1.788 ( -4.334 0.000 1.394) 4.553 1.818 ( 0.547 0.000 -0.053) 0.550 1.908 ( 0.608 0.000 -0.388) 0.721 1.911 ( -5.308 0.000 0.057) 5.309 1.951 ( 4.034 0.000 -2.330) 4.659 1.972 ( -2.272 0.000 2.069) 3.073 1.989 ( -0.218 0.000 1.521) 1.537 1.992 ( -2.460 0.000 0.831) 2.597 2.022 ( 2.013 0.000 -0.558) 2.089 2.113 ( 2.782 0.000 -0.771) 2.887 2.133 ( 3.623 0.000 -0.095) 3.624 2.163 ( 2.055 0.000 0.192) 2.064 2.169 ( 4.159 0.000 -1.329) 4.366 2.229 ( -0.107 0.000 -0.180) 0.209 2.245 ( 1.684 0.000 -0.387) 1.728 2.302 ( -2.482 0.000 -0.400) 2.515 2.405 ( 3.896 0.000 2.585) 4.675 2.419 ( -0.622 0.000 0.669) 0.914 2.436 ( 1.777 0.000 0.317) 1.805 2.449 ( 1.842 0.000 -0.140) 1.847 2.494 ( 1.718 0.000 -0.768) 1.882 2.698 ( 0.687 0.000 0.612) 0.919 2.744 ( 2.074 0.000 0.735) 2.200 2.774 ( -2.381 0.000 0.436) 2.421 2.835 ( -0.071 0.000 -1.944) 1.945 2.865 ( 0.737 0.000 -0.519) 0.901 2.876 ( 1.422 0.000 0.198) 1.435 3.074 ( 3.394 0.000 0.363) 3.413 3.087 ( 3.991 0.000 -0.560) 4.030 3.285 ( -1.295 0.000 -0.325) 1.336 3.294 ( -0.376 0.000 -1.152) 1.212 3.323 ( 0.030 0.000 1.968) 1.969 3.370 ( 1.610 0.000 0.397) 1.659 3.636 ( 0.692 0.000 0.524) 0.868 3.642 ( 0.928 0.000 -1.071) 1.417 3.736 ( 0.854 0.000 0.579) 1.032 3.749 ( 1.401 0.000 -0.860) 1.644 5.628 ( -1.850 0.000 0.089) 1.852 5.633 ( -1.434 0.000 0.075) 1.436 5.841 ( 5.335 0.000 -0.361) 5.347 5.861 ( 6.268 0.000 0.065) 6.268 6.320 ( -0.215 0.000 0.026) 0.217 6.321 ( -0.122 0.000 -1.163) 1.170 6.449 ( 0.333 0.000 0.635) 0.717 6.484 ( 2.520 0.000 0.271) 2.535 6.940 ( -1.314 0.000 0.202) 1.329 6.949 ( -0.905 0.000 -1.233) 1.530 7.025 ( -1.477 0.000 0.987) 1.776 7.052 ( -0.245 0.000 -0.283) 0.375 7.301 ( -0.503 0.000 0.907) 1.037 7.308 ( 0.115 0.000 -1.049) 1.056 7.403 ( -1.317 0.000 0.595) 1.445 7.455 ( 0.894 0.000 -1.423) 1.681 8.101 ( -2.164 0.000 -0.362) 2.194 8.117 ( -1.350 0.000 0.101) 1.354 8.144 ( -1.915 0.000 0.098) 1.917 8.155 ( -1.112 0.000 0.842) 1.395 8.464 ( 0.829 0.000 0.007) 0.829 8.479 ( 1.631 0.000 -0.544) 1.719 8.552 ( 0.663 0.000 -0.437) 0.794 8.556 ( 1.022 0.000 0.914) 1.371 ======================= Grid point 57 (33/42) ======================= q-point: (-0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( -9.003 0.000 8.322) 12.260 0.574 ( -0.932 0.000 -3.248) 3.379 0.606 ( -10.472 0.000 1.981) 10.657 0.771 ( -3.865 0.000 2.279) 4.487 0.856 ( -9.126 0.000 -0.428) 9.136 0.861 ( -6.820 0.000 -1.744) 7.040 0.883 ( -2.409 0.000 -4.631) 5.220 0.965 ( -7.292 0.000 7.135) 10.202 0.989 ( -1.448 0.000 -2.709) 3.072 0.999 ( -2.185 0.000 1.176) 2.481 1.030 ( -0.821 0.000 -8.280) 8.321 1.080 ( -1.442 0.000 0.242) 1.463 1.124 ( -1.037 0.000 0.059) 1.038 1.157 ( -3.624 0.000 -3.129) 4.788 1.177 ( 0.007 0.000 3.229) 3.229 1.235 ( -1.940 0.000 -1.132) 2.246 1.266 ( -2.963 0.000 2.557) 3.914 1.278 ( 1.258 0.000 -1.531) 1.982 1.287 ( 1.010 0.000 -0.103) 1.015 1.317 ( 0.183 0.000 -5.370) 5.373 1.362 ( -2.601 0.000 0.785) 2.717 1.405 ( 0.995 0.000 -0.111) 1.001 1.421 ( -1.515 0.000 1.483) 2.120 1.453 ( -2.930 0.000 1.546) 3.313 1.491 ( -4.254 0.000 -1.777) 4.611 1.514 ( -6.731 0.000 1.046) 6.812 1.532 ( -4.467 0.000 -1.334) 4.662 1.556 ( -2.019 0.000 1.849) 2.738 1.604 ( -5.209 0.000 3.560) 6.309 1.638 ( -2.079 0.000 1.195) 2.398 1.657 ( -1.741 0.000 0.606) 1.843 1.676 ( -1.066 0.000 -1.530) 1.864 1.699 ( -3.777 0.000 -4.281) 5.709 1.706 ( -1.982 0.000 -0.327) 2.008 1.748 ( -4.921 0.000 2.498) 5.519 1.783 ( -2.073 0.000 3.294) 3.891 1.827 ( 0.453 0.000 1.000) 1.098 1.870 ( -1.077 0.000 -1.571) 1.905 1.881 ( 1.051 0.000 0.108) 1.056 1.959 ( -0.305 0.000 -2.384) 2.404 1.979 ( 0.499 0.000 1.789) 1.857 1.994 ( 0.340 0.000 2.213) 2.239 2.001 ( 1.569 0.000 -0.196) 1.581 2.063 ( 1.546 0.000 -0.215) 1.561 2.144 ( 0.655 0.000 0.154) 0.673 2.165 ( 0.771 0.000 -2.357) 2.480 2.181 ( 0.639 0.000 -0.494) 0.808 2.212 ( 0.692 0.000 0.619) 0.929 2.249 ( 2.638 0.000 -0.367) 2.663 2.268 ( 0.608 0.000 -0.770) 0.981 2.281 ( 1.595 0.000 0.057) 1.596 2.426 ( 0.702 0.000 0.578) 0.909 2.453 ( -0.990 0.000 -2.047) 2.274 2.483 ( 3.141 0.000 1.109) 3.331 2.494 ( 3.151 0.000 1.063) 3.325 2.515 ( 1.405 0.000 -1.186) 1.839 2.718 ( 0.850 0.000 -0.115) 0.858 2.734 ( -1.279 0.000 0.838) 1.529 2.791 ( 1.335 0.000 0.160) 1.344 2.821 ( 0.355 0.000 -1.779) 1.814 2.887 ( 1.967 0.000 -0.531) 2.037 2.917 ( 2.515 0.000 0.563) 2.578 3.140 ( 3.342 0.000 0.475) 3.375 3.155 ( 3.706 0.000 -0.522) 3.743 3.259 ( -0.882 0.000 -0.695) 1.123 3.278 ( -0.037 0.000 -1.543) 1.544 3.347 ( 0.600 0.000 2.143) 2.226 3.397 ( 1.324 0.000 -0.067) 1.326 3.663 ( 2.020 0.000 -0.704) 2.139 3.664 ( 1.633 0.000 0.922) 1.875 3.752 ( 0.283 0.000 0.351) 0.451 3.768 ( 1.221 0.000 -0.700) 1.407 5.608 ( -0.510 0.000 0.255) 0.570 5.619 ( -0.155 0.000 -0.002) 0.155 5.944 ( 6.052 0.000 -0.075) 6.053 5.985 ( 6.892 0.000 0.473) 6.908 6.304 ( -0.979 0.000 -0.775) 1.249 6.312 ( -0.847 0.000 0.751) 1.132 6.458 ( -0.204 0.000 0.378) 0.429 6.535 ( 2.987 0.000 -0.916) 3.124 6.912 ( -2.136 0.000 -1.397) 2.552 6.912 ( -1.842 0.000 0.538) 1.919 7.005 ( -1.858 0.000 1.511) 2.395 7.030 ( -1.930 0.000 -0.565) 2.011 7.294 ( -1.015 0.000 0.932) 1.378 7.307 ( 0.914 0.000 -1.190) 1.501 7.386 ( -0.865 0.000 0.326) 0.924 7.445 ( -0.657 0.000 -2.064) 2.166 8.055 ( -2.493 0.000 -0.055) 2.494 8.087 ( -1.804 0.000 0.112) 1.807 8.105 ( -2.353 0.000 0.247) 2.366 8.141 ( -1.075 0.000 1.062) 1.511 8.484 ( 1.323 0.000 0.130) 1.330 8.510 ( 2.162 0.000 -0.428) 2.204 8.566 ( 1.273 0.000 -0.411) 1.338 8.586 ( 1.429 0.000 0.963) 1.724 ======================= Grid point 58 (34/42) ======================= q-point: (-0.12 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.411 ( -10.518 0.000 7.134) 12.709 0.473 ( -5.944 0.000 10.028) 11.657 0.586 ( 4.622 0.000 -6.072) 7.631 0.670 ( -8.638 0.000 -0.906) 8.685 0.735 ( -2.828 0.000 2.707) 3.915 0.760 ( -4.121 0.000 4.436) 6.055 0.821 ( -0.718 0.000 -3.152) 3.233 0.897 ( -1.661 0.000 -2.222) 2.774 0.939 ( -3.173 0.000 -1.103) 3.360 0.949 ( -1.739 0.000 -1.040) 2.026 0.996 ( 0.060 0.000 -1.667) 1.668 1.022 ( -3.547 0.000 -0.224) 3.554 1.112 ( 0.061 0.000 0.116) 0.131 1.132 ( -0.815 0.000 2.470) 2.601 1.204 ( 0.586 0.000 -2.167) 2.245 1.226 ( -3.106 0.000 0.845) 3.219 1.248 ( 3.360 0.000 1.422) 3.649 1.288 ( -2.443 0.000 3.414) 4.198 1.291 ( 1.816 0.000 -2.244) 2.886 1.300 ( 1.821 0.000 -1.115) 2.135 1.314 ( 0.790 0.000 -0.052) 0.792 1.377 ( -4.827 0.000 -2.109) 5.267 1.398 ( -4.399 0.000 0.333) 4.412 1.424 ( -5.546 0.000 -2.630) 6.138 1.432 ( -0.211 0.000 1.054) 1.075 1.468 ( -3.904 0.000 2.544) 4.660 1.477 ( 3.502 0.000 -4.344) 5.580 1.492 ( 3.283 0.000 3.861) 5.068 1.538 ( -5.088 0.000 -3.591) 6.228 1.548 ( -5.467 0.000 1.463) 5.659 1.609 ( -5.575 0.000 0.910) 5.649 1.658 ( -1.152 0.000 2.086) 2.383 1.661 ( -0.366 0.000 1.611) 1.652 1.672 ( -1.122 0.000 0.939) 1.463 1.697 ( -1.615 0.000 2.994) 3.402 1.781 ( -2.717 0.000 -1.322) 3.022 1.793 ( -1.652 0.000 4.661) 4.945 1.881 ( 1.599 0.000 -3.941) 4.253 1.911 ( 0.574 0.000 -1.107) 1.247 1.915 ( -0.931 0.000 -3.673) 3.789 1.998 ( -0.140 0.000 3.193) 3.196 2.014 ( 0.113 0.000 0.316) 0.335 2.030 ( 1.296 0.000 1.890) 2.292 2.073 ( 0.289 0.000 -0.484) 0.564 2.148 ( 1.187 0.000 -3.187) 3.401 2.151 ( 1.071 0.000 -1.261) 1.655 2.190 ( 0.687 0.000 -0.037) 0.688 2.218 ( 0.230 0.000 -1.296) 1.316 2.285 ( 0.968 0.000 0.588) 1.133 2.287 ( -0.291 0.000 0.491) 0.571 2.310 ( 1.611 0.000 0.742) 1.773 2.378 ( -4.629 0.000 -3.164) 5.607 2.441 ( 0.832 0.000 0.007) 0.833 2.507 ( 0.252 0.000 -2.269) 2.283 2.550 ( 2.421 0.000 0.917) 2.589 2.550 ( 1.748 0.000 1.587) 2.361 2.731 ( 1.268 0.000 -0.547) 1.381 2.740 ( 0.968 0.000 1.026) 1.411 2.796 ( -0.605 0.000 -0.094) 0.612 2.816 ( -0.011 0.000 -0.937) 0.937 2.911 ( 1.133 0.000 -0.936) 1.469 2.952 ( 0.625 0.000 -0.479) 0.788 3.192 ( 1.703 0.000 0.951) 1.951 3.204 ( 2.093 0.000 -0.007) 2.093 3.250 ( 0.224 0.000 -0.362) 0.426 3.271 ( 0.228 0.000 -1.406) 1.424 3.375 ( 0.654 0.000 2.092) 2.192 3.420 ( 1.584 0.000 -0.794) 1.772 3.695 ( 1.990 0.000 -0.448) 2.040 3.702 ( 1.603 0.000 0.975) 1.877 3.748 ( -0.930 0.000 0.268) 0.968 3.775 ( -0.041 0.000 -0.729) 0.730 5.610 ( 0.221 0.000 0.348) 0.412 5.622 ( 0.360 0.000 -0.200) 0.412 6.060 ( 6.816 0.000 2.127) 7.140 6.104 ( 5.210 0.000 1.780) 5.505 6.283 ( -0.616 0.000 0.277) 0.675 6.308 ( -0.238 0.000 1.296) 1.318 6.434 ( -2.808 0.000 0.216) 2.816 6.542 ( -1.606 0.000 -3.749) 4.078 6.868 ( -0.838 0.000 -0.052) 0.839 6.891 ( -1.010 0.000 0.845) 1.317 6.981 ( -2.114 0.000 1.579) 2.639 6.985 ( -2.163 0.000 -0.235) 2.176 7.285 ( -0.528 0.000 0.726) 0.898 7.319 ( 1.149 0.000 -1.481) 1.874 7.377 ( -0.566 0.000 0.409) 0.698 7.403 ( -2.092 0.000 -1.409) 2.522 8.021 ( -1.256 0.000 0.435) 1.329 8.059 ( -1.157 0.000 -0.373) 1.216 8.074 ( -1.086 0.000 0.444) 1.174 8.130 ( -0.938 0.000 -0.519) 1.072 8.510 ( 1.256 0.000 0.439) 1.330 8.542 ( 1.304 0.000 -0.304) 1.339 8.597 ( 2.693 0.000 -0.195) 2.700 8.615 ( 0.629 0.000 1.077) 1.248 ======================= Grid point 59 (35/42) ======================= q-point: ( 0.00 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( 0.561 -0.251 8.540) 8.562 0.495 ( 3.410 2.685 6.428) 7.756 0.517 ( 0.604 -4.727 2.407) 5.339 0.552 ( 0.146 -1.559 -0.132) 1.571 0.654 ( -0.904 0.380 -4.558) 4.662 0.712 ( 0.388 -4.416 -7.380) 8.609 0.866 ( -1.164 -0.604 -1.816) 2.240 0.882 ( -2.692 -1.310 -1.701) 3.443 0.933 ( -1.042 6.846 2.997) 7.545 0.976 ( 4.063 3.603 -3.419) 6.417 1.007 ( 1.076 1.289 1.989) 2.603 1.020 ( 0.233 -0.752 1.588) 1.773 1.139 ( 2.586 2.077 -0.134) 3.320 1.152 ( -1.654 2.294 0.939) 2.980 1.209 ( -0.508 -1.494 1.379) 2.096 1.217 ( -0.892 -1.257 -0.379) 1.587 1.243 ( -1.016 -2.756 3.374) 4.473 1.251 ( -2.804 -1.300 0.339) 3.109 1.273 ( 2.739 1.738 2.339) 3.999 1.281 ( 0.231 -1.104 -0.257) 1.157 1.285 ( 1.064 -0.978 -1.620) 2.171 1.333 ( -0.055 -3.290 -1.701) 3.704 1.343 ( -1.000 0.734 -1.240) 1.754 1.382 ( -0.811 -2.664 -3.315) 4.330 1.402 ( 0.008 0.855 1.089) 1.385 1.415 ( 0.789 0.074 0.750) 1.091 1.470 ( -0.348 0.580 -1.966) 2.079 1.488 ( 2.528 -0.391 -0.937) 2.724 1.563 ( -1.015 1.562 0.903) 2.071 1.572 ( 1.983 1.644 0.276) 2.591 1.613 ( -0.493 -0.527 -0.475) 0.864 1.634 ( 1.244 -0.812 -1.510) 2.118 1.661 ( 1.965 1.773 3.743) 4.584 1.693 ( -0.037 -1.049 2.021) 2.278 1.724 ( -0.136 1.743 3.147) 3.600 1.755 ( -0.533 -0.520 2.790) 2.888 1.811 ( -0.320 1.507 -1.373) 2.064 1.844 ( -2.218 -0.057 -1.500) 2.678 1.848 ( -2.342 0.484 -2.616) 3.545 1.876 ( 1.172 -1.840 -3.395) 4.036 2.019 ( -0.808 0.321 1.557) 1.783 2.021 ( 0.334 0.012 1.211) 1.256 2.069 ( -0.123 0.221 0.616) 0.666 2.078 ( -1.086 -0.191 -0.203) 1.121 2.143 ( -0.578 0.447 -1.388) 1.569 2.151 ( 0.011 0.066 -1.851) 1.852 2.207 ( -0.167 0.507 -0.547) 0.765 2.220 ( 0.420 -0.731 -2.070) 2.235 2.274 ( 0.363 0.033 0.330) 0.492 2.275 ( -0.362 -0.074 0.279) 0.463 2.318 ( 0.052 0.083 0.640) 0.647 2.323 ( 0.471 -0.281 0.157) 0.570 2.471 ( 0.031 0.754 0.722) 1.044 2.483 ( -0.599 -0.341 -0.294) 0.749 2.586 ( 0.509 0.663 0.525) 0.987 2.591 ( 0.851 0.207 0.046) 0.877 2.757 ( -1.061 0.554 0.816) 1.448 2.769 ( 1.803 0.522 -0.165) 1.884 2.781 ( -2.081 -0.899 -0.078) 2.268 2.789 ( 0.973 -0.559 -0.726) 1.337 2.918 ( 0.040 0.065 -0.579) 0.584 2.924 ( -0.902 -0.393 -1.035) 1.428 3.221 ( 0.554 0.228 0.944) 1.118 3.229 ( 0.809 -0.383 0.370) 0.969 3.249 ( -0.606 0.158 -0.309) 0.699 3.253 ( -0.702 -0.172 -0.736) 1.032 3.406 ( -0.168 0.695 1.079) 1.295 3.422 ( 0.057 -0.621 -0.520) 0.812 3.728 ( -0.423 0.273 0.343) 0.609 3.731 ( 1.464 0.044 0.004) 1.464 3.737 ( 0.504 0.161 0.073) 0.534 3.746 ( -1.088 -0.527 -0.616) 1.357 5.617 ( 0.093 0.120 0.211) 0.260 5.621 ( 0.028 -0.163 -0.175) 0.240 6.173 ( 0.670 0.102 1.229) 1.403 6.184 ( 2.821 -0.894 0.098) 2.961 6.309 ( 1.777 0.260 0.851) 1.987 6.315 ( 0.202 -0.156 0.328) 0.416 6.408 ( -0.564 0.909 0.159) 1.081 6.428 ( -2.795 -0.777 -1.696) 3.360 6.882 ( -0.109 0.012 0.296) 0.316 6.888 ( 1.443 -0.446 -0.175) 1.520 6.963 ( -0.254 0.179 0.621) 0.695 6.968 ( 0.631 -0.189 0.177) 0.682 7.296 ( 0.000 0.479 0.549) 0.728 7.305 ( -0.538 -0.259 -0.313) 0.674 7.371 ( -0.195 0.027 0.194) 0.276 7.375 ( 0.040 -0.309 -0.186) 0.363 8.016 ( 0.232 -0.063 0.475) 0.533 8.025 ( -0.059 -0.804 -0.352) 0.880 8.085 ( 0.192 0.385 0.566) 0.711 8.091 ( -0.977 -0.157 -0.017) 0.990 8.552 ( 0.446 1.224 -0.025) 1.303 8.556 ( -0.232 0.762 -0.385) 0.885 8.607 ( -0.893 -0.560 0.634) 1.230 8.620 ( 1.084 -1.438 -0.631) 1.908 ======================= Grid point 60 (36/42) ======================= q-point: ( 0.12 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( 1.176 1.154 -3.147) 3.552 0.546 ( 3.994 -1.082 -0.474) 4.165 0.578 ( 0.762 -2.257 9.762) 10.048 0.613 ( 3.960 -3.433 -3.702) 6.417 0.645 ( 6.681 1.720 -4.712) 8.355 0.690 ( 4.398 -2.885 -2.606) 5.870 0.824 ( -1.108 1.724 1.813) 2.736 0.864 ( 0.433 -1.173 1.359) 1.847 0.964 ( 1.642 3.675 -0.169) 4.029 1.026 ( 2.170 2.127 -0.729) 3.125 1.040 ( 3.450 -0.270 -2.022) 4.008 1.090 ( 3.631 -0.263 -1.155) 3.819 1.140 ( -1.797 0.229 1.573) 2.399 1.179 ( -0.475 -1.071 -0.317) 1.214 1.204 ( 3.752 1.412 0.121) 4.011 1.214 ( -1.476 0.150 -0.039) 1.484 1.233 ( 0.439 -1.450 -0.012) 1.515 1.257 ( 0.795 -2.559 3.224) 4.192 1.288 ( 0.097 1.331 -0.797) 1.554 1.304 ( 3.148 1.384 -1.464) 3.738 1.312 ( 2.426 -0.959 1.334) 2.930 1.338 ( 3.706 0.911 -1.498) 4.099 1.354 ( 1.485 -0.305 -0.183) 1.527 1.392 ( -0.432 -3.286 -0.962) 3.451 1.419 ( 4.866 2.819 -1.555) 5.834 1.476 ( 5.385 -1.279 0.809) 5.594 1.496 ( 4.069 1.440 0.283) 4.325 1.525 ( 2.100 -0.774 -2.907) 3.668 1.543 ( 0.787 1.045 -0.651) 1.462 1.599 ( 0.872 -2.242 0.711) 2.508 1.643 ( -0.312 2.206 -1.680) 2.790 1.651 ( 3.429 1.124 -1.108) 3.775 1.693 ( 2.104 1.324 0.231) 2.497 1.718 ( 1.084 -1.113 -0.148) 1.560 1.752 ( 1.090 0.657 -0.577) 1.397 1.764 ( 0.759 -0.322 2.577) 2.706 1.796 ( -0.407 0.759 1.010) 1.328 1.823 ( 0.307 -0.297 1.901) 1.949 1.850 ( 0.690 -0.268 0.284) 0.793 1.869 ( -0.636 -2.187 -0.811) 2.418 2.000 ( -1.648 0.559 1.154) 2.088 2.021 ( -1.419 -0.920 0.239) 1.708 2.060 ( -0.661 0.664 1.069) 1.421 2.077 ( -0.349 -0.652 1.413) 1.594 2.116 ( -0.724 0.599 0.090) 0.944 2.125 ( -0.742 -0.114 -0.612) 0.968 2.198 ( -0.027 0.501 0.149) 0.524 2.202 ( -0.636 0.222 -0.332) 0.751 2.283 ( 0.234 0.156 0.169) 0.328 2.290 ( 0.398 -0.335 0.041) 0.522 2.324 ( -0.486 0.269 -0.578) 0.802 2.337 ( 0.739 -0.647 -0.049) 0.984 2.467 ( -0.787 0.475 -0.214) 0.944 2.473 ( -0.563 0.117 1.134) 1.271 2.575 ( -1.536 0.819 -0.832) 1.930 2.581 ( -1.558 0.179 -1.127) 1.931 2.719 ( -2.318 0.432 0.855) 2.508 2.734 ( -2.233 -0.743 0.385) 2.385 2.804 ( 1.344 0.077 -0.358) 1.393 2.810 ( 0.587 -0.232 -0.329) 0.712 2.903 ( -0.980 0.308 0.167) 1.040 2.920 ( -0.154 -1.009 0.851) 1.329 3.214 ( -1.824 0.153 -0.866) 2.025 3.218 ( -1.681 -0.149 -1.285) 2.122 3.238 ( -0.646 0.196 1.304) 1.469 3.242 ( -0.501 -0.099 0.718) 0.881 3.399 ( -1.273 0.361 0.958) 1.634 3.407 ( -1.046 -0.275 -0.528) 1.204 3.700 ( -1.695 0.547 -0.225) 1.795 3.714 ( -1.538 -0.572 -0.639) 1.761 3.756 ( 0.796 0.036 -0.169) 0.815 3.758 ( 0.563 -0.051 0.194) 0.598 5.616 ( -0.238 0.003 -0.170) 0.292 5.617 ( -0.207 -0.038 0.017) 0.211 6.105 ( -6.802 0.812 -1.241) 6.961 6.127 ( -6.558 -0.983 -1.455) 6.790 6.311 ( 0.955 1.132 -1.279) 1.956 6.336 ( 1.427 -0.901 -2.214) 2.784 6.439 ( 2.074 0.530 1.193) 2.451 6.457 ( 2.186 -0.839 2.590) 3.492 6.882 ( 0.711 0.677 -0.590) 1.145 6.902 ( 1.234 -0.990 -1.089) 1.920 6.985 ( 1.847 0.599 0.178) 1.950 7.000 ( 2.317 -0.703 -0.728) 2.528 7.297 ( -0.322 0.293 0.506) 0.668 7.302 ( 0.490 -0.064 -0.261) 0.558 7.379 ( 0.721 -0.019 0.323) 0.790 7.382 ( 0.772 -0.204 0.147) 0.812 8.030 ( 1.136 -0.115 -0.328) 1.189 8.035 ( 1.519 -0.619 0.103) 1.644 8.092 ( 0.979 0.793 0.338) 1.305 8.107 ( 1.410 -0.417 0.813) 1.680 8.533 ( -1.603 0.778 -0.445) 1.837 8.544 ( -1.438 0.204 -0.190) 1.465 8.587 ( -1.620 0.512 0.556) 1.788 8.615 ( -0.961 -1.492 -0.450) 1.831 ======================= Grid point 61 (37/42) ======================= q-point: ( 0.25 0.33 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 4.083 1.241 -4.675) 6.330 0.615 ( 5.630 -5.578 -6.701) 10.379 0.670 ( 7.124 0.336 0.133) 7.133 0.719 ( 5.599 -2.668 7.013) 9.363 0.786 ( 8.837 0.215 0.431) 8.850 0.806 ( 8.543 -1.821 -1.018) 8.794 0.868 ( 3.225 2.928 2.765) 5.159 0.907 ( 2.552 1.141 1.655) 3.249 0.992 ( 1.665 2.110 1.649) 3.153 1.047 ( 0.596 -1.529 0.468) 1.707 1.068 ( 2.070 -0.183 -1.561) 2.599 1.115 ( 1.165 -1.133 -0.166) 1.633 1.143 ( -3.438 0.582 -2.105) 4.073 1.149 ( -0.823 0.382 2.280) 2.454 1.167 ( -0.177 0.413 0.309) 0.545 1.216 ( 0.363 -2.547 -1.033) 2.772 1.293 ( 0.863 1.127 -0.152) 1.427 1.302 ( 1.559 1.842 0.487) 2.462 1.318 ( 1.569 1.133 -3.644) 4.126 1.325 ( 5.779 0.648 -2.000) 6.150 1.377 ( 3.801 -0.672 -0.480) 3.890 1.396 ( 3.367 2.090 -4.204) 5.777 1.415 ( 3.903 0.117 0.180) 3.909 1.432 ( 6.075 -0.867 2.592) 6.662 1.483 ( 2.831 0.084 0.626) 2.900 1.510 ( 2.285 -1.121 -3.503) 4.330 1.577 ( 2.649 1.321 0.213) 2.967 1.603 ( 2.086 -0.306 -0.149) 2.114 1.610 ( 2.628 -1.446 1.388) 3.306 1.621 ( 5.449 0.527 0.394) 5.488 1.645 ( 3.059 -0.237 -0.018) 3.068 1.667 ( -0.183 -0.631 -2.025) 2.129 1.698 ( 0.961 1.279 -2.057) 2.606 1.726 ( 1.462 0.349 -1.856) 2.389 1.796 ( 3.075 0.526 -1.481) 3.453 1.821 ( 1.783 -0.870 -0.216) 1.995 1.827 ( 3.180 0.553 1.796) 3.694 1.841 ( -0.445 -0.461 0.008) 0.641 1.854 ( -0.049 -0.389 3.062) 3.087 1.864 ( 1.644 -1.344 2.503) 3.283 1.973 ( -2.796 -0.032 1.144) 3.022 1.982 ( -2.874 -0.940 0.202) 3.030 2.056 ( -0.456 1.317 0.338) 1.434 2.077 ( -0.563 -0.407 0.538) 0.879 2.130 ( 1.285 0.319 0.665) 1.481 2.139 ( 1.191 -0.192 0.451) 1.288 2.196 ( -0.175 0.795 -0.037) 0.815 2.206 ( -0.011 -0.113 0.060) 0.129 2.251 ( -3.277 0.224 -0.592) 3.337 2.262 ( -2.533 -0.506 -0.782) 2.699 2.304 ( -1.201 1.778 0.641) 2.239 2.353 ( 0.035 -2.334 1.661) 2.865 2.461 ( -0.043 0.867 0.369) 0.943 2.471 ( -0.898 0.102 1.304) 1.586 2.521 ( -3.547 0.327 -1.359) 3.812 2.526 ( -2.737 0.047 -1.423) 3.085 2.706 ( -0.183 0.573 1.709) 1.812 2.722 ( 0.203 -0.679 1.325) 1.503 2.799 ( -1.071 0.128 -0.257) 1.109 2.805 ( -0.854 -0.353 -1.145) 1.472 2.887 ( -1.256 0.797 0.472) 1.560 2.911 ( -1.493 -1.090 0.330) 1.878 3.155 ( -4.043 0.199 -0.373) 4.065 3.157 ( -3.930 -0.004 -0.846) 4.020 3.244 ( 0.139 0.102 1.406) 1.416 3.245 ( 0.522 -0.017 0.728) 0.896 3.382 ( -1.284 0.006 0.304) 1.320 3.382 ( -1.213 -0.021 -0.066) 1.215 3.667 ( -1.581 0.497 -0.531) 1.740 3.680 ( -1.495 -0.527 -0.975) 1.861 3.755 ( -0.932 0.155 0.359) 1.011 3.758 ( -0.358 -0.126 -0.259) 0.460 5.615 ( 0.435 0.056 -0.220) 0.490 5.617 ( 0.378 -0.107 -0.039) 0.395 5.966 ( -7.189 0.840 -0.861) 7.289 5.987 ( -7.612 -0.810 -0.681) 7.685 6.318 ( 0.775 0.894 -1.282) 1.745 6.336 ( 0.537 -0.574 -2.006) 2.154 6.463 ( -0.408 0.653 1.115) 1.355 6.484 ( -1.207 -0.989 2.201) 2.698 6.908 ( 2.376 0.660 -0.387) 2.496 6.926 ( 2.224 -0.723 -1.125) 2.595 7.018 ( 1.542 0.251 0.209) 1.576 7.026 ( 1.280 -0.354 -0.693) 1.498 7.295 ( -0.204 0.616 0.390) 0.757 7.311 ( 0.645 -0.628 -0.678) 1.127 7.396 ( 1.212 0.352 -0.016) 1.262 7.405 ( 0.980 -0.341 0.881) 1.361 8.061 ( 2.488 0.229 -0.306) 2.517 8.073 ( 2.487 -0.767 -0.114) 2.605 8.122 ( 1.798 0.853 0.138) 1.995 8.139 ( 1.512 -0.582 0.324) 1.652 8.498 ( -1.713 0.422 -0.443) 1.819 8.507 ( -2.153 -0.186 -0.282) 2.179 8.564 ( -1.438 0.870 0.560) 1.772 8.588 ( -1.640 -1.017 -0.155) 1.936 ======================= Grid point 62 (38/42) ======================= q-point: ( 0.38 0.33 -0.60) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.583 ( 5.635 0.698 -2.610) 6.249 0.668 ( 5.480 -5.914 -5.718) 9.885 0.792 ( 4.635 0.761 0.498) 4.723 0.830 ( 2.307 -2.039 0.961) 3.226 0.913 ( 2.525 1.265 0.898) 2.964 0.926 ( 4.634 0.019 0.340) 4.647 0.957 ( 4.689 1.618 1.736) 5.255 0.987 ( 4.802 -0.455 1.962) 5.208 1.038 ( -0.368 2.537 2.076) 3.299 1.071 ( -0.510 0.855 -0.642) 1.184 1.072 ( -0.012 -0.365 -0.340) 0.499 1.091 ( 1.779 -0.340 0.496) 1.878 1.137 ( -0.704 -1.934 4.098) 4.586 1.149 ( 0.219 -2.371 2.145) 3.205 1.196 ( 2.699 0.936 -0.667) 2.934 1.231 ( 3.000 -1.702 -2.614) 4.328 1.293 ( 0.138 0.681 -0.105) 0.703 1.303 ( 0.034 0.161 -1.474) 1.483 1.329 ( -0.162 4.354 1.290) 4.544 1.382 ( 3.528 2.313 -2.117) 4.720 1.424 ( 1.416 -1.283 -1.491) 2.423 1.447 ( 1.195 -1.510 -0.122) 1.929 1.488 ( 5.222 3.454 -1.402) 6.416 1.521 ( 2.143 -0.349 1.344) 2.554 1.549 ( 2.491 -0.797 1.514) 3.022 1.558 ( 2.816 0.010 -0.497) 2.859 1.589 ( 0.179 -1.769 1.625) 2.408 1.609 ( 0.244 -1.625 0.378) 1.687 1.626 ( 2.126 1.583 -3.025) 4.022 1.677 ( 3.127 1.076 -0.724) 3.385 1.688 ( 5.067 -3.471 -4.145) 7.410 1.709 ( 3.454 -1.076 -0.349) 3.635 1.767 ( -2.643 0.959 -0.717) 2.901 1.769 ( 3.450 1.008 -1.119) 3.764 1.796 ( 3.077 0.173 0.734) 3.168 1.822 ( -0.566 -0.470 0.812) 1.096 1.835 ( 2.253 0.875 -1.817) 3.024 1.859 ( -0.062 -0.134 0.604) 0.622 1.901 ( -2.799 -0.381 1.232) 3.082 1.910 ( -0.341 -0.815 1.915) 2.109 1.959 ( 2.950 -0.387 -0.289) 2.990 1.965 ( 3.649 -0.449 0.844) 3.772 2.049 ( -0.762 0.737 -0.281) 1.096 2.059 ( -1.691 0.539 0.033) 1.775 2.111 ( -3.619 0.408 -0.493) 3.676 2.123 ( -3.751 -0.582 -0.996) 3.925 2.167 ( -1.095 0.835 -0.542) 1.480 2.191 ( -0.619 -0.884 -0.980) 1.458 2.219 ( -0.188 1.366 1.042) 1.728 2.242 ( -1.283 -0.038 1.033) 1.647 2.303 ( 0.742 1.609 1.064) 2.067 2.356 ( -1.368 -2.818 1.537) 3.489 2.448 ( -2.888 0.870 -0.486) 3.055 2.455 ( -1.095 0.693 0.101) 1.300 2.463 ( -0.823 0.121 0.489) 0.964 2.471 ( -2.096 -0.822 -0.931) 2.436 2.721 ( 0.051 0.850 0.031) 0.853 2.744 ( -0.688 -0.908 0.244) 1.165 2.780 ( 0.686 0.163 0.234) 0.743 2.786 ( -0.001 -0.232 1.440) 1.459 2.868 ( -0.741 0.555 -0.145) 0.938 2.880 ( -1.405 -0.449 -0.426) 1.536 3.078 ( -3.981 0.152 0.309) 3.996 3.080 ( -3.743 -0.010 -0.047) 3.743 3.265 ( 0.835 0.268 1.500) 1.737 3.271 ( 1.339 -0.167 1.005) 1.683 3.357 ( -1.078 0.127 -0.588) 1.235 3.362 ( -1.518 -0.264 0.440) 1.602 3.641 ( -0.729 0.401 -0.555) 1.000 3.651 ( -0.672 -0.434 -1.063) 1.330 3.737 ( -1.156 0.380 0.378) 1.274 3.745 ( -0.730 -0.254 -0.314) 0.834 5.633 ( 1.721 0.060 -0.203) 1.734 5.634 ( 1.637 -0.067 -0.147) 1.645 5.845 ( -5.674 0.469 -0.135) 5.695 5.856 ( -6.286 -0.473 -0.074) 6.304 6.320 ( 0.367 0.493 -0.653) 0.897 6.330 ( 0.215 -0.328 -1.125) 1.191 6.454 ( -1.076 0.374 0.802) 1.393 6.465 ( -1.939 -0.508 1.304) 2.391 6.943 ( 1.547 0.469 -0.273) 1.640 6.953 ( 1.582 -0.313 -1.017) 1.906 7.038 ( 0.579 -0.035 0.073) 0.584 7.040 ( 0.567 -0.129 -0.010) 0.582 7.298 ( 0.132 0.626 0.367) 0.738 7.313 ( 0.227 -0.646 -0.530) 0.866 7.419 ( 1.326 0.164 -0.359) 1.384 7.423 ( 0.183 -0.175 0.799) 0.838 8.104 ( 2.198 0.310 -0.210) 2.230 8.114 ( 1.963 -0.506 -0.194) 2.037 8.150 ( 1.198 0.449 -0.103) 1.283 8.161 ( 0.795 -0.406 -0.185) 0.911 8.471 ( -0.970 0.127 -0.288) 1.020 8.473 ( -1.274 -0.030 -0.143) 1.283 8.546 ( -0.953 0.553 0.551) 1.232 8.560 ( -1.180 -0.609 -0.079) 1.330 ======================= Grid point 63 (39/42) ======================= q-point: (-0.50 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( 0.070 -0.425 -0.008) 0.431 0.689 ( 0.121 -4.274 -4.648) 6.315 0.819 ( -1.476 -0.545 -0.226) 1.589 0.827 ( -0.488 -1.051 -0.797) 1.407 0.949 ( 0.108 1.196 3.204) 3.422 0.967 ( -2.459 0.143 3.302) 4.119 1.003 ( -0.515 1.881 2.384) 3.080 1.013 ( -2.301 0.714 -0.022) 2.409 1.035 ( 1.834 0.963 -1.768) 2.723 1.067 ( 2.552 -1.348 -2.631) 3.905 1.102 ( 0.909 0.985 1.006) 1.676 1.125 ( -1.299 -0.297 -0.087) 1.335 1.172 ( 2.248 -0.488 1.675) 2.846 1.186 ( 3.024 -1.407 1.696) 3.741 1.238 ( 1.435 2.175 -0.765) 2.715 1.261 ( -0.307 0.986 -1.739) 2.022 1.284 ( -0.436 -0.811 -0.857) 1.258 1.301 ( 2.129 -1.565 -2.254) 3.473 1.343 ( 0.698 1.695 1.859) 2.611 1.381 ( -2.087 -1.185 -1.209) 2.687 1.445 ( 2.625 0.887 -0.053) 2.772 1.463 ( -2.222 -0.361 -0.963) 2.448 1.517 ( 1.226 1.364 1.302) 2.250 1.544 ( -2.090 -0.186 -0.764) 2.234 1.564 ( 0.270 0.061 0.622) 0.681 1.571 ( -0.719 -0.524 0.573) 1.058 1.610 ( -0.408 -0.141 1.229) 1.303 1.622 ( -0.219 -1.263 1.829) 2.234 1.642 ( -2.857 1.268 0.614) 3.186 1.677 ( -0.101 -0.149 -1.444) 1.455 1.724 ( 1.185 1.312 0.857) 1.965 1.738 ( -1.986 -0.148 0.016) 1.992 1.746 ( -0.533 -0.262 0.188) 0.623 1.774 ( -3.731 -2.348 -0.406) 4.426 1.813 ( 0.608 0.504 -2.817) 2.926 1.819 ( 3.270 -0.236 -2.119) 3.904 1.860 ( -0.539 0.230 0.192) 0.617 1.874 ( 4.706 -0.946 -1.180) 4.944 1.918 ( 2.304 -0.503 -0.145) 2.363 1.922 ( -0.963 -0.700 -0.533) 1.305 1.995 ( -0.972 0.579 0.761) 1.364 2.003 ( -0.873 -0.110 0.138) 0.891 2.036 ( 0.094 0.214 0.464) 0.520 2.038 ( -2.141 -0.100 0.303) 2.165 2.061 ( 0.398 0.547 -0.387) 0.780 2.063 ( 1.923 0.226 -0.760) 2.080 2.153 ( 0.215 0.954 -0.120) 0.985 2.162 ( -0.769 0.336 -0.674) 1.076 2.233 ( 0.741 0.696 0.261) 1.050 2.235 ( -0.134 0.404 0.275) 0.507 2.318 ( 0.606 -0.604 1.213) 1.484 2.328 ( -1.608 -1.327 0.326) 2.110 2.425 ( -0.457 0.613 0.860) 1.151 2.438 ( -0.451 0.428 -0.398) 0.738 2.442 ( -1.024 -0.000 0.733) 1.259 2.461 ( 1.243 -0.562 -0.883) 1.625 2.710 ( -0.949 0.424 -0.005) 1.040 2.716 ( -0.006 0.091 -0.479) 0.488 2.807 ( -0.080 0.368 1.329) 1.381 2.820 ( 1.532 -0.652 0.151) 1.672 2.864 ( 0.148 0.048 -0.080) 0.175 2.865 ( -0.187 -0.076 -0.187) 0.275 3.038 ( -0.121 0.230 0.397) 0.475 3.043 ( 0.199 -0.137 -0.038) 0.244 3.291 ( 0.572 0.399 1.238) 1.421 3.299 ( 0.595 -0.200 0.583) 0.857 3.336 ( -1.370 0.072 0.237) 1.392 3.340 ( -0.096 -0.287 -0.283) 0.414 3.633 ( 0.060 0.291 -0.244) 0.384 3.640 ( 0.143 -0.272 -0.908) 0.959 3.727 ( -0.043 0.374 0.313) 0.489 3.735 ( 0.213 -0.268 -0.464) 0.576 5.656 ( -0.085 0.050 -0.087) 0.132 5.656 ( -0.100 -0.003 -0.155) 0.184 5.787 ( 0.393 -0.008 0.040) 0.395 5.787 ( -0.178 -0.029 0.016) 0.181 6.322 ( 0.284 0.232 -0.390) 0.535 6.327 ( 0.214 -0.165 -0.855) 0.896 6.448 ( -0.626 0.036 0.841) 1.049 6.450 ( 0.256 -0.092 0.654) 0.709 6.956 ( 0.081 0.379 -0.221) 0.446 6.963 ( 0.263 -0.137 -0.886) 0.934 7.041 ( -0.527 0.108 0.426) 0.686 7.046 ( 0.195 -0.295 -0.075) 0.361 7.303 ( 0.056 0.369 0.388) 0.539 7.311 ( 0.005 -0.330 -0.466) 0.571 7.424 ( -0.517 0.380 0.464) 0.792 7.435 ( 0.904 -0.484 -0.593) 1.185 8.127 ( 0.378 0.188 -0.071) 0.428 8.130 ( -0.151 0.015 -0.299) 0.335 8.160 ( -0.103 -0.062 0.116) 0.167 8.162 ( -0.458 -0.245 -0.133) 0.536 8.460 ( -0.030 0.174 -0.056) 0.185 8.463 ( 0.312 -0.063 -0.333) 0.461 8.541 ( -0.034 0.206 0.564) 0.601 8.547 ( -0.195 -0.296 -0.085) 0.364 ======================= Grid point 64 (40/42) ======================= q-point: (-0.38 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( -7.813 -1.764 1.471) 8.144 0.604 ( -5.655 -4.569 -1.847) 7.501 0.775 ( -5.153 1.946 1.797) 5.794 0.811 ( -2.302 -1.124 1.674) 3.060 0.925 ( -2.841 -0.075 0.849) 2.966 0.937 ( -2.608 -1.319 -0.628) 2.990 0.979 ( -3.194 1.578 1.178) 3.753 1.010 ( -1.256 -0.561 1.077) 1.747 1.029 ( -0.120 2.132 -0.950) 2.337 1.068 ( -0.743 -0.465 -1.217) 1.500 1.113 ( -0.401 0.994 -0.319) 1.118 1.127 ( 1.716 0.673 0.813) 2.014 1.167 ( -1.932 1.577 -4.250) 4.928 1.210 ( -1.804 -0.512 -2.315) 2.980 1.223 ( -1.344 0.921 0.090) 1.632 1.244 ( -0.386 0.446 -2.104) 2.185 1.252 ( -0.542 -2.481 -4.043) 4.775 1.283 ( -2.297 -1.205 -0.140) 2.598 1.340 ( -2.456 1.632 1.299) 3.222 1.385 ( -1.640 -0.963 1.890) 2.681 1.400 ( 1.063 1.703 -2.616) 3.298 1.453 ( -2.163 0.132 -0.286) 2.186 1.466 ( -6.618 2.440 0.692) 7.087 1.529 ( -1.864 0.688 0.184) 1.996 1.534 ( -3.591 0.794 1.943) 4.159 1.548 ( -2.394 -0.248 0.583) 2.476 1.592 ( -2.512 -2.435 1.211) 3.702 1.593 ( -2.352 -1.401 2.060) 3.427 1.606 ( -3.501 -2.511 2.584) 5.024 1.631 ( -3.025 -1.738 -0.085) 3.490 1.670 ( -3.519 1.693 -0.467) 3.933 1.716 ( -1.678 -1.928 -0.929) 2.720 1.761 ( 0.154 1.115 -0.262) 1.156 1.773 ( -0.265 0.717 -1.155) 1.385 1.785 ( -0.194 -0.169 1.499) 1.520 1.795 ( -0.800 -0.042 0.810) 1.139 1.846 ( -3.138 0.940 -1.202) 3.489 1.866 ( -2.007 -1.558 -0.927) 2.704 1.939 ( -0.611 0.608 0.761) 1.150 1.944 ( 1.554 0.498 -2.383) 2.888 1.960 ( 0.764 -0.984 -0.694) 1.426 1.963 ( -1.658 -0.578 0.572) 1.847 2.030 ( -0.439 1.801 1.215) 2.217 2.048 ( 1.538 0.688 0.696) 1.823 2.110 ( 2.532 -0.320 -0.209) 2.561 2.115 ( 3.100 -0.585 -0.189) 3.160 2.177 ( 1.493 0.388 -0.679) 1.685 2.180 ( 2.551 0.410 -0.997) 2.769 2.233 ( 0.368 0.895 -0.198) 0.988 2.253 ( 1.648 -0.013 -0.099) 1.651 2.313 ( -0.831 1.242 0.287) 1.522 2.362 ( 2.391 -2.678 1.180) 3.779 2.428 ( 0.440 0.432 1.176) 1.328 2.435 ( 0.653 -0.152 1.467) 1.613 2.465 ( 2.335 0.950 -0.526) 2.575 2.485 ( 1.956 -0.736 -0.870) 2.263 2.711 ( 0.706 0.988 0.734) 1.419 2.734 ( 1.174 -0.862 0.913) 1.719 2.790 ( -1.297 1.240 -0.447) 1.849 2.820 ( -0.399 -1.192 -1.508) 1.963 2.869 ( 0.928 0.245 -0.187) 0.978 2.874 ( 1.272 -0.197 0.150) 1.295 3.079 ( 3.579 0.328 0.138) 3.597 3.085 ( 3.874 -0.197 -0.319) 3.892 3.288 ( -1.149 0.155 -0.415) 1.232 3.291 ( -0.758 -0.155 -0.699) 1.043 3.336 ( 0.622 0.918 1.281) 1.695 3.358 ( 1.324 -0.911 0.632) 1.727 3.638 ( 0.746 0.145 0.123) 0.770 3.641 ( 0.867 -0.095 -0.668) 1.098 3.740 ( 0.970 0.282 0.192) 1.028 3.746 ( 1.239 -0.236 -0.519) 1.364 5.629 ( -1.768 0.098 0.075) 1.773 5.632 ( -1.564 -0.084 0.067) 1.567 5.846 ( 5.600 0.415 -0.261) 5.622 5.856 ( 6.066 -0.406 -0.048) 6.080 6.321 ( -0.182 0.068 -0.338) 0.389 6.322 ( -0.116 0.008 -0.770) 0.779 6.457 ( 0.834 0.668 0.541) 1.197 6.475 ( 1.934 -0.748 0.361) 2.105 6.944 ( -1.293 0.288 -0.092) 1.328 6.949 ( -1.089 -0.098 -0.837) 1.377 7.029 ( -1.245 0.403 0.667) 1.468 7.043 ( -0.653 -0.706 0.018) 0.961 7.304 ( -0.258 0.203 0.351) 0.480 7.307 ( 0.042 -0.064 -0.552) 0.558 7.414 ( -0.878 0.955 0.162) 1.307 7.440 ( 0.229 -1.162 -0.841) 1.452 8.104 ( -2.174 0.276 -0.302) 2.212 8.112 ( -1.866 -0.358 -0.085) 1.902 8.145 ( -1.443 0.219 0.342) 1.499 8.152 ( -1.116 -0.266 0.646) 1.317 8.469 ( 1.145 0.409 -0.176) 1.228 8.477 ( 1.536 -0.194 -0.441) 1.610 8.552 ( 0.718 0.010 -0.075) 0.722 8.554 ( 0.907 -0.135 0.610) 1.102 ======================= Grid point 65 (41/42) ======================= q-point: (-0.25 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 61 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.442 ( -7.094 -2.303 4.924) 8.937 0.501 ( -4.385 -5.994 0.920) 7.483 0.649 ( -10.454 3.384 1.755) 11.128 0.745 ( -6.634 -4.179 1.414) 7.967 0.832 ( -6.917 1.064 -2.060) 7.295 0.861 ( -4.178 -0.887 -3.417) 5.470 0.922 ( -1.497 2.650 -3.257) 4.458 0.975 ( -2.157 -1.296 0.165) 2.522 1.015 ( -1.915 1.855 -3.493) 4.394 1.043 ( -2.027 0.372 -0.354) 2.091 1.061 ( -4.217 4.405 -1.072) 6.191 1.105 ( 0.118 0.495 1.568) 1.648 1.126 ( -5.332 1.118 -0.066) 5.449 1.162 ( -0.294 0.866 2.590) 2.746 1.181 ( -0.897 -1.700 -2.230) 2.944 1.221 ( 1.466 0.041 -1.317) 1.971 1.230 ( -2.049 -2.363 3.152) 4.440 1.265 ( 0.776 -1.693 -1.881) 2.647 1.291 ( -7.430 2.965 0.262) 8.004 1.332 ( 0.287 1.748 -1.057) 2.063 1.359 ( -3.605 -0.834 -0.027) 3.701 1.385 ( -2.957 -2.576 0.804) 4.004 1.420 ( -3.429 -0.169 -0.566) 3.479 1.454 ( -3.617 -2.975 0.630) 4.725 1.491 ( -0.774 0.819 -2.007) 2.301 1.520 ( -2.167 0.124 -1.255) 2.507 1.536 ( -2.700 3.322 4.309) 6.074 1.559 ( -3.914 0.778 1.935) 4.434 1.598 ( -2.265 -1.741 1.822) 3.388 1.625 ( -1.207 0.898 1.776) 2.327 1.634 ( -0.197 -2.638 1.796) 3.197 1.657 ( -2.012 -1.948 -1.032) 2.985 1.694 ( -5.230 0.482 -0.829) 5.317 1.705 ( -5.088 -0.317 -1.878) 5.433 1.761 ( -4.592 1.399 1.358) 4.988 1.792 ( -2.387 -0.010 1.191) 2.668 1.829 ( -0.322 -0.603 0.580) 0.897 1.841 ( 2.149 -0.653 0.505) 2.302 1.914 ( 0.681 1.721 -2.281) 2.938 1.948 ( -0.051 -1.076 -2.541) 2.760 1.984 ( 2.101 0.476 0.157) 2.160 1.990 ( 1.872 0.057 -0.180) 1.882 2.037 ( 0.194 2.321 1.940) 3.031 2.074 ( 0.279 -0.155 0.483) 0.579 2.138 ( 0.410 -0.165 0.099) 0.453 2.149 ( 0.665 -0.869 -1.054) 1.519 2.189 ( 1.028 0.518 -0.492) 1.252 2.202 ( 1.048 -0.635 0.188) 1.240 2.254 ( 1.925 0.494 -0.562) 2.065 2.267 ( 0.711 -0.457 -0.640) 1.060 2.316 ( 0.947 2.835 -0.647) 3.058 2.386 ( 0.142 -2.936 -1.369) 3.242 2.462 ( 0.960 0.608 1.106) 1.585 2.475 ( 2.191 -0.502 2.040) 3.035 2.504 ( 2.444 0.515 -0.297) 2.515 2.512 ( 1.795 -0.229 -0.926) 2.032 2.727 ( 0.513 0.683 -0.183) 0.874 2.738 ( -0.591 -0.005 0.039) 0.592 2.792 ( 1.045 0.284 0.057) 1.084 2.808 ( 0.443 -0.919 -1.071) 1.479 2.895 ( 1.951 0.637 -0.368) 2.085 2.910 ( 2.264 -0.579 0.253) 2.351 3.146 ( 3.431 0.381 0.245) 3.460 3.153 ( 3.600 -0.205 -0.244) 3.614 3.264 ( -0.665 0.382 -0.877) 1.165 3.273 ( -0.320 -0.367 -1.188) 1.284 3.361 ( 0.926 1.027 1.405) 1.971 3.385 ( 1.232 -0.956 0.376) 1.604 3.663 ( 1.857 0.029 -0.133) 1.862 3.664 ( 1.757 -0.007 0.363) 1.794 3.755 ( 0.456 0.294 0.062) 0.546 3.763 ( 0.902 -0.350 -0.456) 1.069 5.610 ( -0.468 0.178 0.178) 0.532 5.616 ( -0.293 -0.244 0.044) 0.384 5.955 ( 6.326 0.862 0.060) 6.385 5.975 ( 6.744 -0.775 0.326) 6.796 6.307 ( -0.964 0.237 -0.286) 1.033 6.312 ( -0.891 -0.110 0.429) 0.995 6.475 ( 0.441 1.416 0.036) 1.483 6.513 ( 1.989 -1.688 -0.590) 2.674 6.912 ( -2.198 0.035 -0.612) 2.282 6.913 ( -2.027 -0.012 -0.116) 2.031 7.007 ( -1.869 0.299 1.074) 2.176 7.019 ( -1.954 -0.709 0.068) 2.079 7.300 ( -0.441 0.403 0.265) 0.654 7.307 ( 0.438 -0.146 -0.619) 0.772 7.397 ( -0.994 0.991 -0.064) 1.405 7.427 ( -0.941 -1.388 -1.178) 2.050 8.058 ( -2.535 0.295 -0.066) 2.553 8.071 ( -2.384 -0.838 0.012) 2.527 8.118 ( -1.859 0.763 0.500) 2.071 8.134 ( -1.441 -0.590 0.864) 1.780 8.496 ( 1.921 0.770 -0.218) 2.081 8.508 ( 2.255 -0.244 -0.423) 2.307 8.569 ( 1.214 0.311 -0.038) 1.254 8.580 ( 1.315 -0.495 0.656) 1.551 ======================= Grid point 66 (42/42) ======================= q-point: (-0.12 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.402 ( -3.193 -1.160 8.057) 8.743 0.476 ( -4.269 -0.242 3.669) 5.634 0.486 ( -3.370 -1.568 3.707) 5.249 0.611 ( -7.796 -5.324 2.074) 9.666 0.718 ( -2.865 1.368 -4.060) 5.154 0.763 ( -1.430 -2.227 -6.160) 6.704 0.880 ( 0.264 2.644 -3.401) 4.316 0.931 ( -0.124 -1.349 -5.122) 5.298 0.967 ( -1.811 2.989 0.593) 3.544 0.983 ( -5.935 5.501 5.777) 9.943 1.001 ( -1.884 0.373 0.098) 1.923 1.063 ( -3.318 -0.509 -0.325) 3.372 1.127 ( -1.510 3.519 -0.361) 3.846 1.157 ( 1.706 0.602 2.821) 3.351 1.179 ( 1.967 -0.857 -0.777) 2.282 1.218 ( -3.471 -2.424 3.557) 5.530 1.225 ( -0.613 -0.608 3.572) 3.675 1.261 ( -1.919 -1.403 1.614) 2.873 1.266 ( 2.189 -0.221 -1.672) 2.764 1.301 ( 0.070 -0.661 -1.654) 1.783 1.315 ( -0.621 -0.522 -0.911) 1.220 1.348 ( -2.181 -4.047 -0.191) 4.601 1.368 ( -1.774 0.279 -1.935) 2.640 1.397 ( -1.789 -0.921 -1.166) 2.326 1.428 ( -3.522 0.813 -0.647) 3.672 1.462 ( -2.502 -1.073 0.209) 2.731 1.518 ( -2.248 1.940 -2.290) 3.750 1.528 ( -5.392 1.590 -0.208) 5.625 1.543 ( -2.410 0.205 -0.215) 2.428 1.578 ( 0.648 3.294 3.141) 4.597 1.605 ( -3.098 -1.012 0.871) 3.373 1.641 ( -0.762 -0.591 0.861) 1.293 1.658 ( -0.250 -1.208 2.211) 2.532 1.667 ( -1.638 -1.290 3.758) 4.298 1.708 ( -1.724 1.822 2.612) 3.621 1.753 ( -2.080 -1.810 1.882) 3.338 1.829 ( -0.241 2.379 -1.649) 2.905 1.874 ( 1.824 -1.018 -1.884) 2.813 1.903 ( -1.184 0.144 -3.542) 3.737 1.918 ( 0.041 -0.310 -3.939) 3.951 2.003 ( 0.066 0.290 1.569) 1.597 2.010 ( 0.137 -0.134 0.343) 0.393 2.063 ( 0.731 1.859 1.031) 2.249 2.082 ( 0.747 0.288 0.206) 0.827 2.142 ( 1.554 -0.369 -1.961) 2.529 2.143 ( 0.673 -0.492 -1.633) 1.834 2.201 ( 0.744 0.774 -0.356) 1.131 2.215 ( 0.606 -0.374 -1.020) 1.244 2.279 ( 0.261 0.125 0.315) 0.428 2.288 ( 0.750 -0.378 0.181) 0.860 2.319 ( 0.017 0.819 -0.009) 0.819 2.347 ( -2.753 -1.680 -1.568) 3.586 2.468 ( 0.011 1.510 -0.443) 1.574 2.496 ( -0.120 -0.886 -1.110) 1.425 2.552 ( 2.149 0.262 1.504) 2.636 2.555 ( 2.280 0.128 1.471) 2.716 2.735 ( 1.145 0.378 -0.512) 1.310 2.743 ( 1.368 -0.056 -0.422) 1.433 2.799 ( -0.553 0.254 0.197) 0.639 2.809 ( -0.269 -0.536 -0.308) 0.675 2.918 ( 0.990 0.615 -1.016) 1.546 2.938 ( 0.641 -1.018 -0.764) 1.425 3.196 ( 1.669 0.270 0.687) 1.825 3.202 ( 1.858 -0.209 0.218) 1.883 3.255 ( 0.200 0.399 -0.638) 0.779 3.264 ( 0.159 -0.401 -0.997) 1.086 3.388 ( 0.886 0.931 1.255) 1.796 3.410 ( 1.360 -0.818 -0.139) 1.593 3.697 ( 1.895 0.139 -0.059) 1.901 3.700 ( 1.712 -0.116 0.629) 1.828 3.753 ( -0.723 0.433 0.037) 0.844 3.766 ( -0.318 -0.624 -0.413) 0.814 5.611 ( 0.238 0.177 0.254) 0.391 5.618 ( 0.327 -0.311 -0.024) 0.452 6.072 ( 6.179 0.916 1.880) 6.523 6.094 ( 5.470 -0.848 1.696) 5.790 6.290 ( -0.592 0.574 0.632) 1.039 6.303 ( -0.412 -0.443 1.128) 1.280 6.457 ( -2.370 1.863 -0.610) 3.076 6.509 ( -1.968 -2.372 -2.375) 3.891 6.873 ( -0.908 0.442 0.109) 1.016 6.885 ( -0.998 -0.486 0.538) 1.234 6.981 ( -2.008 -0.001 1.161) 2.320 6.982 ( -2.005 -0.156 0.349) 2.041 7.295 ( -0.293 0.744 0.308) 0.856 7.312 ( 0.456 -0.620 -0.705) 1.044 7.380 ( -0.805 0.353 -0.001) 0.879 7.393 ( -1.593 -0.678 -0.763) 1.892 8.023 ( -1.330 0.236 0.259) 1.376 8.037 ( -1.239 -1.062 -0.047) 1.632 8.092 ( -1.260 0.961 0.404) 1.636 8.114 ( -1.325 -1.004 0.219) 1.677 8.530 ( 1.880 1.214 -0.249) 2.252 8.545 ( 1.811 0.009 -0.231) 1.825 8.593 ( 1.621 -0.010 -0.108) 1.625 8.604 ( 0.664 -0.747 0.659) 1.197 =================== 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 3/11520 10.0 5.481 3.116 4.279 0.000 0.013 0.000 3/11520 20.0 1.553 0.760 1.114 0.000 -0.038 0.000 3/11520 30.0 0.916 0.415 0.631 0.000 -0.028 0.000 3/11520 40.0 0.666 0.288 0.447 0.000 -0.021 0.000 3/11520 50.0 0.532 0.223 0.349 0.000 -0.017 0.000 3/11520 60.0 0.447 0.182 0.288 0.000 -0.014 0.000 3/11520 70.0 0.389 0.155 0.246 0.000 -0.012 0.000 3/11520 80.0 0.345 0.135 0.215 0.000 -0.010 0.000 3/11520 90.0 0.311 0.120 0.192 0.000 -0.009 0.000 3/11520 100.0 0.284 0.108 0.173 0.000 -0.008 0.000 3/11520 110.0 0.261 0.098 0.158 0.000 -0.007 0.000 3/11520 120.0 0.242 0.090 0.145 0.000 -0.007 0.000 3/11520 130.0 0.225 0.083 0.134 0.000 -0.006 0.000 3/11520 140.0 0.211 0.078 0.125 0.000 -0.006 0.000 3/11520 150.0 0.198 0.073 0.117 0.000 -0.005 0.000 3/11520 160.0 0.187 0.068 0.110 0.000 -0.005 0.000 3/11520 170.0 0.177 0.064 0.104 0.000 -0.005 0.000 3/11520 180.0 0.168 0.061 0.098 0.000 -0.005 0.000 3/11520 190.0 0.160 0.058 0.094 0.000 -0.004 0.000 3/11520 200.0 0.153 0.055 0.089 0.000 -0.004 0.000 3/11520 210.0 0.146 0.052 0.085 0.000 -0.004 0.000 3/11520 220.0 0.140 0.050 0.081 0.000 -0.004 0.000 3/11520 230.0 0.135 0.048 0.078 0.000 -0.004 0.000 3/11520 240.0 0.129 0.046 0.075 0.000 -0.003 0.000 3/11520 250.0 0.125 0.044 0.072 0.000 -0.003 0.000 3/11520 260.0 0.120 0.043 0.069 0.000 -0.003 0.000 3/11520 270.0 0.116 0.041 0.067 0.000 -0.003 0.000 3/11520 280.0 0.112 0.040 0.064 0.000 -0.003 0.000 3/11520 290.0 0.108 0.038 0.062 0.000 -0.003 0.000 3/11520 300.0 0.105 0.037 0.060 0.000 -0.003 0.000 3/11520 310.0 0.102 0.036 0.058 0.000 -0.003 0.000 3/11520 320.0 0.099 0.035 0.057 0.000 -0.003 0.000 3/11520 330.0 0.096 0.034 0.055 0.000 -0.003 0.000 3/11520 340.0 0.093 0.033 0.053 0.000 -0.002 0.000 3/11520 350.0 0.091 0.032 0.052 0.000 -0.002 0.000 3/11520 360.0 0.088 0.031 0.051 0.000 -0.002 0.000 3/11520 370.0 0.086 0.030 0.049 0.000 -0.002 0.000 3/11520 380.0 0.084 0.029 0.048 0.000 -0.002 0.000 3/11520 390.0 0.082 0.029 0.047 0.000 -0.002 0.000 3/11520 400.0 0.080 0.028 0.046 0.000 -0.002 0.000 3/11520 410.0 0.078 0.027 0.045 0.000 -0.002 0.000 3/11520 420.0 0.076 0.027 0.043 0.000 -0.002 0.000 3/11520 430.0 0.075 0.026 0.043 0.000 -0.002 0.000 3/11520 440.0 0.073 0.025 0.042 0.000 -0.002 0.000 3/11520 450.0 0.072 0.025 0.041 0.000 -0.002 0.000 3/11520 460.0 0.070 0.024 0.040 0.000 -0.002 0.000 3/11520 470.0 0.069 0.024 0.039 0.000 -0.002 0.000 3/11520 480.0 0.067 0.023 0.038 0.000 -0.002 0.000 3/11520 490.0 0.066 0.023 0.037 0.000 -0.002 0.000 3/11520 500.0 0.065 0.022 0.037 0.000 -0.002 0.000 3/11520 510.0 0.063 0.022 0.036 0.000 -0.002 0.000 3/11520 520.0 0.062 0.022 0.035 0.000 -0.002 0.000 3/11520 530.0 0.061 0.021 0.035 0.000 -0.002 0.000 3/11520 540.0 0.060 0.021 0.034 0.000 -0.002 0.000 3/11520 550.0 0.059 0.020 0.033 0.000 -0.002 0.000 3/11520 560.0 0.058 0.020 0.033 0.000 -0.002 0.000 3/11520 570.0 0.057 0.020 0.032 0.000 -0.002 0.000 3/11520 580.0 0.056 0.019 0.032 0.000 -0.001 0.000 3/11520 590.0 0.055 0.019 0.031 0.000 -0.001 0.000 3/11520 600.0 0.054 0.019 0.031 0.000 -0.001 0.000 3/11520 610.0 0.053 0.018 0.030 0.000 -0.001 0.000 3/11520 620.0 0.053 0.018 0.030 0.000 -0.001 0.000 3/11520 630.0 0.052 0.018 0.029 0.000 -0.001 0.000 3/11520 640.0 0.051 0.018 0.029 0.000 -0.001 0.000 3/11520 650.0 0.050 0.017 0.028 0.000 -0.001 0.000 3/11520 660.0 0.049 0.017 0.028 0.000 -0.001 0.000 3/11520 670.0 0.049 0.017 0.028 0.000 -0.001 0.000 3/11520 680.0 0.048 0.017 0.027 0.000 -0.001 0.000 3/11520 690.0 0.047 0.016 0.027 0.000 -0.001 0.000 3/11520 700.0 0.047 0.016 0.026 0.000 -0.001 0.000 3/11520 710.0 0.046 0.016 0.026 0.000 -0.001 0.000 3/11520 720.0 0.045 0.016 0.026 0.000 -0.001 0.000 3/11520 730.0 0.045 0.015 0.025 0.000 -0.001 0.000 3/11520 740.0 0.044 0.015 0.025 0.000 -0.001 0.000 3/11520 750.0 0.044 0.015 0.025 0.000 -0.001 0.000 3/11520 760.0 0.043 0.015 0.024 0.000 -0.001 0.000 3/11520 770.0 0.043 0.015 0.024 0.000 -0.001 0.000 3/11520 780.0 0.042 0.014 0.024 0.000 -0.001 0.000 3/11520 790.0 0.042 0.014 0.023 0.000 -0.001 0.000 3/11520 800.0 0.041 0.014 0.023 0.000 -0.001 0.000 3/11520 810.0 0.041 0.014 0.023 0.000 -0.001 0.000 3/11520 820.0 0.040 0.014 0.023 0.000 -0.001 0.000 3/11520 830.0 0.040 0.014 0.022 0.000 -0.001 0.000 3/11520 840.0 0.039 0.013 0.022 0.000 -0.001 0.000 3/11520 850.0 0.039 0.013 0.022 0.000 -0.001 0.000 3/11520 860.0 0.038 0.013 0.022 0.000 -0.001 0.000 3/11520 870.0 0.038 0.013 0.021 0.000 -0.001 0.000 3/11520 880.0 0.037 0.013 0.021 0.000 -0.001 0.000 3/11520 890.0 0.037 0.013 0.021 0.000 -0.001 0.000 3/11520 900.0 0.037 0.013 0.021 0.000 -0.001 0.000 3/11520 910.0 0.036 0.012 0.020 0.000 -0.001 0.000 3/11520 920.0 0.036 0.012 0.020 0.000 -0.001 0.000 3/11520 930.0 0.035 0.012 0.020 0.000 -0.001 0.000 3/11520 940.0 0.035 0.012 0.020 0.000 -0.001 0.000 3/11520 950.0 0.035 0.012 0.020 0.000 -0.001 0.000 3/11520 960.0 0.034 0.012 0.019 0.000 -0.001 0.000 3/11520 970.0 0.034 0.012 0.019 0.000 -0.001 0.000 3/11520 980.0 0.034 0.012 0.019 0.000 -0.001 0.000 3/11520 990.0 0.033 0.011 0.019 0.000 -0.001 0.000 3/11520 1000.0 0.033 0.011 0.019 0.000 -0.001 0.000 3/11520 Thermal conductivity related properties were written into "kappa-m835.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:05:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|