----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 18:04:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_12_12 (18) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.040096079999998 0.000000000000000 0.000000000000000 b 0.000000000000000 16.376161110000002 0.000000000000000 c 0.000000000000000 0.000000000000000 8.538559390000000 Atomic positions (fractional): *1 Sr 0.25274751361980 0.43037295422706 0.24127619511607 87.620 *2 Sr 0.61639324571372 0.82183926725201 0.25654603812240 87.620 *3 Sr 0.38135413611909 0.17892230842282 0.75940803844928 87.620 4 Sr 0.11639324571372 0.67816073274799 0.74345396187760 87.620 5 Sr 0.11864586388091 0.67892230842282 0.24059196155072 87.620 6 Sr 0.61864586388091 0.82107769157718 0.75940803844928 87.620 7 Sr 0.88360675428628 0.32183926725201 0.74345396187760 87.620 *8 Sr 0.74826670840892 0.56991602756259 0.73754178135703 87.620 9 Sr 0.75274751361980 0.06962704577294 0.75872380488393 87.620 10 Sr 0.74725248638020 0.56962704577294 0.24127619511607 87.620 11 Sr 0.24725248638020 0.93037295422706 0.75872380488393 87.620 12 Sr 0.75173329159108 0.06991602756259 0.26245821864297 87.620 13 Sr 0.25173329159108 0.43008397243741 0.73754178135703 87.620 14 Sr 0.38360675428628 0.17816073274799 0.25654603812240 87.620 15 Sr 0.24826670840892 0.93008397243741 0.26245821864297 87.620 16 Sr 0.88135413611909 0.32107769157718 0.24059196155072 87.620 *17 Sn 0.08888573167788 0.17232126796986 0.01656656336177 118.710 18 Sn 0.41111426832212 0.67232126796986 0.98343343663823 118.710 *19 Sn 0.05280207107372 0.10608523726616 0.49666183323124 118.710 20 Sn 0.55280207107372 0.39391476273384 0.50333816676876 118.710 21 Sn 0.58888573167788 0.32767873203014 0.98343343663823 118.710 22 Sn 0.94719792892628 0.89391476273384 0.49666183323124 118.710 23 Sn 0.44719792892628 0.60608523726616 0.50333816676876 118.710 24 Sn 0.91111426832212 0.82767873203014 0.01656656336177 118.710 *25 Se 0.87342682791544 0.76129965293673 0.28690630795410 78.960 *26 Se 0.93820693814245 0.61007333282044 0.98426485071041 78.960 27 Se 0.56179306185755 0.11007333282044 0.01573514928959 78.960 *28 Se 0.73979482288853 0.92763103291695 0.51458507187118 78.960 *29 Se 0.36570495217930 0.31778621384913 0.49440502462879 78.960 *30 Se 0.24824157667135 0.06986044616408 0.01372133106267 78.960 31 Se 0.25175842332865 0.56986044616408 0.98627866893733 78.960 32 Se 0.12657317208456 0.23870034706327 0.28690630795410 78.960 *33 Se 0.62988771788851 0.24940275453553 0.23433449622173 78.960 34 Se 0.76020517711147 0.42763103291695 0.48541492812881 78.960 *35 Se 0.00000000000000 0.50000000000000 0.65918856575961 78.960 *36 Se 0.05743403596060 0.38888087526992 0.48502580395647 78.960 *37 Se 0.00000000000000 0.50000000000000 0.16282454993032 78.960 38 Se 0.06179306185755 0.38992666717956 0.98426485071041 78.960 *39 Se 0.62356090359283 0.67486753267412 0.99384448484580 78.960 40 Se 0.50000000000000 0.00000000000000 0.83717545006968 78.960 *41 Se 0.50000000000000 0.50000000000000 0.27310648613786 78.960 42 Se 0.12356090359283 0.82513246732588 0.00615551515420 78.960 43 Se 0.44256596403940 0.88888087526992 0.51497419604353 78.960 44 Se 0.37643909640717 0.32513246732588 0.99384448484580 78.960 45 Se 0.63429504782070 0.68221378615087 0.49440502462879 78.960 *46 Se 0.50000000000000 0.50000000000000 0.72758936753720 78.960 47 Se 0.55743403596060 0.11111912473008 0.51497419604353 78.960 48 Se 0.86570495217930 0.18221378615087 0.50559497537121 78.960 49 Se 0.13429504782070 0.81778621384913 0.50559497537121 78.960 50 Se 0.23979482288853 0.57236896708305 0.48541492812881 78.960 51 Se 0.94256596403940 0.61111912473008 0.48502580395647 78.960 52 Se 0.43820693814245 0.88992666717956 0.01573514928959 78.960 53 Se 0.75175842332865 0.93013955383592 0.01372133106267 78.960 54 Se 0.87643909640717 0.17486753267412 0.00615551515420 78.960 55 Se 0.50000000000000 0.00000000000000 0.34081143424039 78.960 56 Se 0.12988771788851 0.25059724546447 0.76566550377827 78.960 57 Se 0.26020517711147 0.07236896708305 0.51458507187118 78.960 58 Se 0.00000000000000 0.00000000000000 0.72689351386214 78.960 59 Se 0.37342682791544 0.73870034706327 0.71309369204590 78.960 60 Se 0.87011228211149 0.74940275453553 0.76566550377827 78.960 61 Se 0.62657317208456 0.26129965293673 0.71309369204590 78.960 62 Se 0.74824157667135 0.43013955383592 0.98627866893733 78.960 63 Se 0.37011228211149 0.75059724546447 0.23433449622173 78.960 64 Se 0.00000000000000 0.00000000000000 0.27241063246280 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.040096079999998 0.000000000000000 0.000000000000000 b 0.000000000000000 16.376161110000002 0.000000000000000 c 0.000000000000000 0.000000000000000 8.538559390000000 Atomic positions (fractional): *1 Sr 0.25274751361980 0.43037295422706 0.24127619511607 87.620 > 1 *2 Sr 0.61639324571372 0.82183926725201 0.25654603812240 87.620 > 2 *3 Sr 0.38135413611909 0.17892230842282 0.75940803844928 87.620 > 3 4 Sr 0.11639324571372 0.67816073274799 0.74345396187760 87.620 > 4 5 Sr 0.11864586388091 0.67892230842282 0.24059196155072 87.620 > 5 6 Sr 0.61864586388091 0.82107769157718 0.75940803844928 87.620 > 6 7 Sr 0.88360675428628 0.32183926725201 0.74345396187760 87.620 > 7 *8 Sr 0.74826670840892 0.56991602756259 0.73754178135703 87.620 > 8 9 Sr 0.75274751361980 0.06962704577294 0.75872380488393 87.620 > 9 10 Sr 0.74725248638020 0.56962704577294 0.24127619511607 87.620 > 10 11 Sr 0.24725248638020 0.93037295422706 0.75872380488393 87.620 > 11 12 Sr 0.75173329159108 0.06991602756259 0.26245821864297 87.620 > 12 13 Sr 0.25173329159108 0.43008397243741 0.73754178135703 87.620 > 13 14 Sr 0.38360675428628 0.17816073274799 0.25654603812240 87.620 > 14 15 Sr 0.24826670840892 0.93008397243741 0.26245821864297 87.620 > 15 16 Sr 0.88135413611909 0.32107769157718 0.24059196155072 87.620 > 16 *17 Sn 0.08888573167788 0.17232126796986 0.01656656336177 118.710 > 17 18 Sn 0.41111426832212 0.67232126796986 0.98343343663823 118.710 > 18 *19 Sn 0.05280207107372 0.10608523726616 0.49666183323124 118.710 > 19 20 Sn 0.55280207107372 0.39391476273384 0.50333816676876 118.710 > 20 21 Sn 0.58888573167788 0.32767873203014 0.98343343663823 118.710 > 21 22 Sn 0.94719792892628 0.89391476273384 0.49666183323124 118.710 > 22 23 Sn 0.44719792892628 0.60608523726616 0.50333816676876 118.710 > 23 24 Sn 0.91111426832212 0.82767873203014 0.01656656336177 118.710 > 24 *25 Se 0.87342682791544 0.76129965293673 0.28690630795410 78.960 > 25 *26 Se 0.93820693814245 0.61007333282044 0.98426485071041 78.960 > 26 27 Se 0.56179306185755 0.11007333282044 0.01573514928959 78.960 > 27 *28 Se 0.73979482288853 0.92763103291695 0.51458507187118 78.960 > 28 *29 Se 0.36570495217930 0.31778621384913 0.49440502462879 78.960 > 29 *30 Se 0.24824157667135 0.06986044616408 0.01372133106267 78.960 > 30 31 Se 0.25175842332865 0.56986044616408 0.98627866893733 78.960 > 31 32 Se 0.12657317208456 0.23870034706327 0.28690630795410 78.960 > 32 *33 Se 0.62988771788851 0.24940275453553 0.23433449622173 78.960 > 33 34 Se 0.76020517711147 0.42763103291695 0.48541492812881 78.960 > 34 *35 Se 0.00000000000000 0.50000000000000 0.65918856575961 78.960 > 35 *36 Se 0.05743403596060 0.38888087526992 0.48502580395647 78.960 > 36 *37 Se 0.00000000000000 0.50000000000000 0.16282454993032 78.960 > 37 38 Se 0.06179306185755 0.38992666717956 0.98426485071041 78.960 > 38 *39 Se 0.62356090359283 0.67486753267412 0.99384448484580 78.960 > 39 40 Se 0.50000000000000 0.00000000000000 0.83717545006968 78.960 > 40 *41 Se 0.50000000000000 0.50000000000000 0.27310648613786 78.960 > 41 42 Se 0.12356090359283 0.82513246732588 0.00615551515420 78.960 > 42 43 Se 0.44256596403940 0.88888087526992 0.51497419604353 78.960 > 43 44 Se 0.37643909640717 0.32513246732588 0.99384448484580 78.960 > 44 45 Se 0.63429504782070 0.68221378615087 0.49440502462879 78.960 > 45 *46 Se 0.50000000000000 0.50000000000000 0.72758936753720 78.960 > 46 47 Se 0.55743403596060 0.11111912473008 0.51497419604353 78.960 > 47 48 Se 0.86570495217930 0.18221378615087 0.50559497537121 78.960 > 48 49 Se 0.13429504782070 0.81778621384913 0.50559497537121 78.960 > 49 50 Se 0.23979482288853 0.57236896708305 0.48541492812881 78.960 > 50 51 Se 0.94256596403940 0.61111912473008 0.48502580395647 78.960 > 51 52 Se 0.43820693814245 0.88992666717956 0.01573514928959 78.960 > 52 53 Se 0.75175842332865 0.93013955383592 0.01372133106267 78.960 > 53 54 Se 0.87643909640717 0.17486753267412 0.00615551515420 78.960 > 54 55 Se 0.50000000000000 0.00000000000000 0.34081143424039 78.960 > 55 56 Se 0.12988771788851 0.25059724546447 0.76566550377827 78.960 > 56 57 Se 0.26020517711147 0.07236896708305 0.51458507187118 78.960 > 57 58 Se 0.00000000000000 0.00000000000000 0.72689351386214 78.960 > 58 59 Se 0.37342682791544 0.73870034706327 0.71309369204590 78.960 > 59 60 Se 0.87011228211149 0.74940275453553 0.76566550377827 78.960 > 60 61 Se 0.62657317208456 0.26129965293673 0.71309369204590 78.960 > 61 62 Se 0.74824157667135 0.43013955383592 0.98627866893733 78.960 > 62 63 Se 0.37011228211149 0.75059724546447 0.23433449622173 78.960 > 63 64 Se 0.00000000000000 0.00000000000000 0.27241063246280 78.960 > 64 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.040096079999998 0.000000000000000 0.000000000000000 b 0.000000000000000 16.376161110000002 0.000000000000000 c 0.000000000000000 0.000000000000000 17.077118779999999 Atomic positions (fractional): *1 Sr 0.25274751361980 0.43037295422706 0.12063809755803 87.620 > 1 2 Sr 0.25274751361980 0.43037295422706 0.62063809755803 87.620 > 1 *3 Sr 0.61639324571372 0.82183926725201 0.12827301906120 87.620 > 2 4 Sr 0.61639324571372 0.82183926725201 0.62827301906120 87.620 > 2 *5 Sr 0.38135413611909 0.17892230842282 0.37970401922464 87.620 > 3 6 Sr 0.38135413611909 0.17892230842282 0.87970401922464 87.620 > 3 7 Sr 0.11639324571372 0.67816073274799 0.37172698093880 87.620 > 4 8 Sr 0.11639324571372 0.67816073274799 0.87172698093880 87.620 > 4 9 Sr 0.11864586388091 0.67892230842282 0.12029598077536 87.620 > 5 10 Sr 0.11864586388091 0.67892230842282 0.62029598077536 87.620 > 5 11 Sr 0.61864586388091 0.82107769157718 0.37970401922464 87.620 > 6 12 Sr 0.61864586388091 0.82107769157718 0.87970401922464 87.620 > 6 13 Sr 0.88360675428628 0.32183926725201 0.37172698093880 87.620 > 7 14 Sr 0.88360675428628 0.32183926725201 0.87172698093880 87.620 > 7 *15 Sr 0.74826670840892 0.56991602756259 0.36877089067852 87.620 > 8 16 Sr 0.74826670840892 0.56991602756259 0.86877089067852 87.620 > 8 17 Sr 0.75274751361980 0.06962704577294 0.37936190244197 87.620 > 9 18 Sr 0.75274751361980 0.06962704577294 0.87936190244197 87.620 > 9 19 Sr 0.74725248638020 0.56962704577294 0.12063809755803 87.620 > 10 20 Sr 0.74725248638020 0.56962704577294 0.62063809755803 87.620 > 10 21 Sr 0.24725248638020 0.93037295422706 0.37936190244197 87.620 > 11 22 Sr 0.24725248638020 0.93037295422706 0.87936190244197 87.620 > 11 23 Sr 0.75173329159108 0.06991602756259 0.13122910932148 87.620 > 12 24 Sr 0.75173329159108 0.06991602756259 0.63122910932148 87.620 > 12 25 Sr 0.25173329159108 0.43008397243741 0.36877089067852 87.620 > 13 26 Sr 0.25173329159108 0.43008397243741 0.86877089067852 87.620 > 13 27 Sr 0.38360675428628 0.17816073274799 0.12827301906120 87.620 > 14 28 Sr 0.38360675428628 0.17816073274799 0.62827301906120 87.620 > 14 29 Sr 0.24826670840892 0.93008397243741 0.13122910932148 87.620 > 15 30 Sr 0.24826670840892 0.93008397243741 0.63122910932148 87.620 > 15 31 Sr 0.88135413611909 0.32107769157718 0.12029598077536 87.620 > 16 32 Sr 0.88135413611909 0.32107769157718 0.62029598077536 87.620 > 16 *33 Sn 0.08888573167788 0.17232126796986 0.00828328168088 118.710 > 17 34 Sn 0.08888573167788 0.17232126796986 0.50828328168088 118.710 > 17 35 Sn 0.41111426832212 0.67232126796986 0.49171671831912 118.710 > 18 36 Sn 0.41111426832212 0.67232126796986 0.99171671831912 118.710 > 18 *37 Sn 0.05280207107372 0.10608523726616 0.24833091661562 118.710 > 19 38 Sn 0.05280207107372 0.10608523726616 0.74833091661562 118.710 > 19 39 Sn 0.55280207107372 0.39391476273384 0.25166908338438 118.710 > 20 40 Sn 0.55280207107372 0.39391476273384 0.75166908338438 118.710 > 20 41 Sn 0.58888573167788 0.32767873203014 0.49171671831912 118.710 > 21 42 Sn 0.58888573167788 0.32767873203014 0.99171671831912 118.710 > 21 43 Sn 0.94719792892628 0.89391476273384 0.24833091661562 118.710 > 22 44 Sn 0.94719792892628 0.89391476273384 0.74833091661562 118.710 > 22 45 Sn 0.44719792892628 0.60608523726616 0.25166908338438 118.710 > 23 46 Sn 0.44719792892628 0.60608523726616 0.75166908338438 118.710 > 23 47 Sn 0.91111426832212 0.82767873203014 0.00828328168088 118.710 > 24 48 Sn 0.91111426832212 0.82767873203014 0.50828328168088 118.710 > 24 *49 Se 0.87342682791544 0.76129965293673 0.14345315397705 78.960 > 25 50 Se 0.87342682791544 0.76129965293673 0.64345315397705 78.960 > 25 *51 Se 0.93820693814245 0.61007333282044 0.49213242535521 78.960 > 26 52 Se 0.93820693814245 0.61007333282044 0.99213242535521 78.960 > 26 53 Se 0.56179306185755 0.11007333282044 0.00786757464479 78.960 > 27 54 Se 0.56179306185755 0.11007333282044 0.50786757464479 78.960 > 27 *55 Se 0.73979482288853 0.92763103291695 0.25729253593559 78.960 > 28 56 Se 0.73979482288853 0.92763103291695 0.75729253593559 78.960 > 28 *57 Se 0.36570495217930 0.31778621384913 0.24720251231439 78.960 > 29 58 Se 0.36570495217930 0.31778621384913 0.74720251231439 78.960 > 29 *59 Se 0.24824157667135 0.06986044616408 0.00686066553133 78.960 > 30 60 Se 0.24824157667135 0.06986044616408 0.50686066553133 78.960 > 30 61 Se 0.25175842332865 0.56986044616408 0.49313933446867 78.960 > 31 62 Se 0.25175842332865 0.56986044616408 0.99313933446867 78.960 > 31 63 Se 0.12657317208456 0.23870034706327 0.14345315397705 78.960 > 32 64 Se 0.12657317208456 0.23870034706327 0.64345315397705 78.960 > 32 *65 Se 0.62988771788851 0.24940275453553 0.11716724811087 78.960 > 33 66 Se 0.62988771788851 0.24940275453553 0.61716724811087 78.960 > 33 67 Se 0.76020517711147 0.42763103291695 0.24270746406441 78.960 > 34 68 Se 0.76020517711147 0.42763103291695 0.74270746406441 78.960 > 34 *69 Se 0.00000000000000 0.50000000000000 0.32959428287980 78.960 > 35 70 Se 0.00000000000000 0.50000000000000 0.82959428287980 78.960 > 35 *71 Se 0.05743403596060 0.38888087526992 0.24251290197824 78.960 > 36 72 Se 0.05743403596060 0.38888087526992 0.74251290197824 78.960 > 36 *73 Se 0.00000000000000 0.50000000000000 0.08141227496516 78.960 > 37 74 Se 0.00000000000000 0.50000000000000 0.58141227496516 78.960 > 37 75 Se 0.06179306185755 0.38992666717956 0.49213242535521 78.960 > 38 76 Se 0.06179306185755 0.38992666717956 0.99213242535521 78.960 > 38 *77 Se 0.62356090359283 0.67486753267412 0.49692224242290 78.960 > 39 78 Se 0.62356090359283 0.67486753267412 0.99692224242290 78.960 > 39 79 Se 0.50000000000000 0.00000000000000 0.41858772503484 78.960 > 40 80 Se 0.50000000000000 0.00000000000000 0.91858772503484 78.960 > 40 *81 Se 0.50000000000000 0.50000000000000 0.13655324306893 78.960 > 41 82 Se 0.50000000000000 0.50000000000000 0.63655324306893 78.960 > 41 83 Se 0.12356090359283 0.82513246732588 0.00307775757710 78.960 > 42 84 Se 0.12356090359283 0.82513246732588 0.50307775757710 78.960 > 42 85 Se 0.44256596403940 0.88888087526992 0.25748709802176 78.960 > 43 86 Se 0.44256596403940 0.88888087526992 0.75748709802176 78.960 > 43 87 Se 0.37643909640717 0.32513246732588 0.49692224242290 78.960 > 44 88 Se 0.37643909640717 0.32513246732588 0.99692224242290 78.960 > 44 89 Se 0.63429504782070 0.68221378615087 0.24720251231439 78.960 > 45 90 Se 0.63429504782070 0.68221378615087 0.74720251231439 78.960 > 45 *91 Se 0.50000000000000 0.50000000000000 0.36379468376860 78.960 > 46 92 Se 0.50000000000000 0.50000000000000 0.86379468376860 78.960 > 46 93 Se 0.55743403596060 0.11111912473008 0.25748709802176 78.960 > 47 94 Se 0.55743403596060 0.11111912473008 0.75748709802176 78.960 > 47 95 Se 0.86570495217930 0.18221378615087 0.25279748768561 78.960 > 48 96 Se 0.86570495217930 0.18221378615087 0.75279748768561 78.960 > 48 97 Se 0.13429504782070 0.81778621384913 0.25279748768561 78.960 > 49 98 Se 0.13429504782070 0.81778621384913 0.75279748768561 78.960 > 49 99 Se 0.23979482288853 0.57236896708305 0.24270746406441 78.960 > 50 100 Se 0.23979482288853 0.57236896708305 0.74270746406441 78.960 > 50 101 Se 0.94256596403940 0.61111912473008 0.24251290197824 78.960 > 51 102 Se 0.94256596403940 0.61111912473008 0.74251290197824 78.960 > 51 103 Se 0.43820693814245 0.88992666717956 0.00786757464479 78.960 > 52 104 Se 0.43820693814245 0.88992666717956 0.50786757464479 78.960 > 52 105 Se 0.75175842332865 0.93013955383592 0.00686066553133 78.960 > 53 106 Se 0.75175842332865 0.93013955383592 0.50686066553133 78.960 > 53 107 Se 0.87643909640717 0.17486753267412 0.00307775757710 78.960 > 54 108 Se 0.87643909640717 0.17486753267412 0.50307775757710 78.960 > 54 109 Se 0.50000000000000 0.00000000000000 0.17040571712020 78.960 > 55 110 Se 0.50000000000000 0.00000000000000 0.67040571712020 78.960 > 55 111 Se 0.12988771788851 0.25059724546447 0.38283275188913 78.960 > 56 112 Se 0.12988771788851 0.25059724546447 0.88283275188913 78.960 > 56 113 Se 0.26020517711147 0.07236896708305 0.25729253593559 78.960 > 57 114 Se 0.26020517711147 0.07236896708305 0.75729253593559 78.960 > 57 115 Se 0.00000000000000 0.00000000000000 0.36344675693107 78.960 > 58 116 Se 0.00000000000000 0.00000000000000 0.86344675693107 78.960 > 58 117 Se 0.37342682791544 0.73870034706327 0.35654684602295 78.960 > 59 118 Se 0.37342682791544 0.73870034706327 0.85654684602295 78.960 > 59 119 Se 0.87011228211149 0.74940275453553 0.38283275188913 78.960 > 60 120 Se 0.87011228211149 0.74940275453553 0.88283275188913 78.960 > 60 121 Se 0.62657317208456 0.26129965293673 0.35654684602295 78.960 > 61 122 Se 0.62657317208456 0.26129965293673 0.85654684602295 78.960 > 61 123 Se 0.74824157667135 0.43013955383592 0.49313933446867 78.960 > 62 124 Se 0.74824157667135 0.43013955383592 0.99313933446867 78.960 > 62 125 Se 0.37011228211149 0.75059724546447 0.11716724811087 78.960 > 63 126 Se 0.37011228211149 0.75059724546447 0.61716724811087 78.960 > 63 127 Se 0.00000000000000 0.00000000000000 0.13620531623140 78.960 > 64 128 Se 0.00000000000000 0.00000000000000 0.63620531623140 78.960 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.7641249 0.0000000 0.0000000 0.0000000 10.5165815 0.0000000 0.0000000 0.0000000 9.8635012 -------------------------- Born effective charges -------------------------- 1 Sr 2.8466897 0.2216355 -0.0611220 -0.3188375 2.7583554 -0.0233428 0.4442343 -0.2195558 2.6445698 2 Sr 2.6869981 0.5363775 0.0338977 -0.7665018 2.2686221 0.0333320 0.2446233 0.3850633 2.3741520 3 Sr 2.6465831 0.5308681 0.1635529 -0.8818468 2.3890061 -0.0785446 -0.2239188 -0.2580718 2.4316868 4 Sr 2.6869981 -0.5363775 -0.0338977 0.7665018 2.2686221 0.0333320 -0.2446233 0.3850633 2.3741520 5 Sr 2.6465831 -0.5308681 0.1635529 0.8818468 2.3890061 0.0785446 -0.2239188 0.2580718 2.4316868 6 Sr 2.6465831 0.5308681 -0.1635529 -0.8818468 2.3890061 0.0785446 0.2239188 0.2580718 2.4316868 7 Sr 2.6869981 -0.5363775 0.0338977 0.7665018 2.2686221 -0.0333320 0.2446233 -0.3850633 2.3741520 8 Sr 2.8179240 0.2310010 -0.0983365 -0.3276035 2.6504920 0.0210947 0.0776405 0.5166326 2.4073605 9 Sr 2.8466897 -0.2216355 0.0611220 0.3188375 2.7583554 -0.0233428 -0.4442343 -0.2195558 2.6445698 10 Sr 2.8466897 0.2216355 0.0611220 -0.3188375 2.7583554 0.0233428 -0.4442343 0.2195558 2.6445698 11 Sr 2.8466897 -0.2216355 -0.0611220 0.3188375 2.7583554 0.0233428 0.4442343 0.2195558 2.6445698 12 Sr 2.8179240 -0.2310010 -0.0983365 0.3276035 2.6504920 -0.0210947 0.0776405 -0.5166326 2.4073605 13 Sr 2.8179240 0.2310010 0.0983365 -0.3276035 2.6504920 -0.0210947 -0.0776405 -0.5166326 2.4073605 14 Sr 2.6869981 0.5363775 -0.0338977 -0.7665018 2.2686221 -0.0333320 -0.2446233 -0.3850633 2.3741520 15 Sr 2.8179240 -0.2310010 0.0983365 0.3276035 2.6504920 0.0210947 -0.0776405 0.5166326 2.4073605 16 Sr 2.6465831 -0.5308681 -0.1635529 0.8818468 2.3890061 -0.0785446 0.2239188 -0.2580718 2.4316868 17 Sn 2.5476830 -0.2630323 -0.0133661 0.2862570 3.1585219 -0.1904359 0.3404866 -0.0965632 4.0575543 18 Sn 2.5476830 0.2630323 -0.0133661 -0.2862570 3.1585219 0.1904359 0.3404866 0.0965632 4.0575543 19 Sn 2.8807463 0.3730664 -0.0823206 1.2210007 5.3097678 -0.4122404 0.0116135 -0.4591278 4.0406012 20 Sn 2.8807463 -0.3730664 0.0823206 -1.2210007 5.3097678 -0.4122404 -0.0116135 -0.4591278 4.0406012 21 Sn 2.5476830 0.2630323 0.0133661 -0.2862570 3.1585219 -0.1904359 -0.3404866 -0.0965632 4.0575543 22 Sn 2.8807463 0.3730664 0.0823206 1.2210007 5.3097678 0.4122404 -0.0116135 0.4591278 4.0406012 23 Sn 2.8807463 -0.3730664 -0.0823206 -1.2210007 5.3097678 0.4122404 0.0116135 0.4591278 4.0406012 24 Sn 2.5476830 -0.2630323 0.0133661 0.2862570 3.1585219 0.1904359 -0.3404866 0.0965632 4.0575543 25 Se -1.5406330 -0.1466983 -0.1691022 -0.6754159 -2.5890808 0.4463088 -0.2358625 -0.0633405 -3.2527913 26 Se -1.6030734 -0.8477221 0.6095076 -0.9483493 0.1853727 -1.9803037 0.5833793 -1.4166710 -1.4990365 27 Se -1.6030734 0.8477221 0.6095076 0.9483493 0.1853727 1.9803037 0.5833793 1.4166710 -1.4990365 28 Se -1.7073553 -0.0359284 0.1240085 -0.1691345 -2.2992264 -0.1107450 0.3249662 -0.0778041 -2.1348773 29 Se -1.6441142 0.0055504 0.1181821 0.3203596 -2.2530666 0.1119033 -0.0843747 0.0153511 -1.8439658 30 Se -1.6773647 0.1656983 -0.0779612 0.5163909 -2.6019662 0.0396898 -0.1242385 0.0462700 -2.2099546 31 Se -1.6773647 -0.1656983 -0.0779612 -0.5163909 -2.6019662 -0.0396898 -0.1242385 -0.0462700 -2.2099546 32 Se -1.5406330 -0.1466983 0.1691022 -0.6754159 -2.5890808 -0.4463088 0.2358625 0.0633405 -3.2527913 33 Se -1.8461518 0.0394697 -0.3875809 0.0821686 -2.6909062 -0.7337284 -0.3503158 -0.8692468 -2.5683619 34 Se -1.7073553 0.0359284 0.1240085 0.1691345 -2.2992264 0.1107450 0.3249662 0.0778041 -2.1348773 35 Se -1.2489626 -0.3460618 -0.0000000 -0.2757079 -0.7914413 0.0000000 0.0000000 -0.0000000 1.3801956 36 Se -1.7212837 -0.3608264 -0.2999248 -0.4438045 -0.4373827 1.2655428 -0.3316627 1.0647286 -1.7966476 37 Se -1.3103474 -0.0288746 -0.0000000 0.0779287 -1.6794123 0.0000000 0.0000000 -0.0000000 1.0083050 38 Se -1.6030734 -0.8477221 -0.6095076 -0.9483493 0.1853727 1.9803037 -0.5833793 1.4166710 -1.4990365 39 Se -1.8929449 0.0908634 -0.2627760 0.8204467 -1.9691841 -0.0421313 -0.3150585 -0.0828143 -2.0239761 40 Se -1.3103474 0.0288746 -0.0000000 -0.0779287 -1.6794123 0.0000000 0.0000000 -0.0000000 1.0083050 41 Se -1.6358467 0.3569842 -0.0000000 0.4547417 -2.5016600 0.0000000 0.0000000 -0.0000000 -1.8888949 42 Se -1.8929449 -0.0908634 0.2627760 -0.8204467 -1.9691841 -0.0421313 0.3150585 -0.0828143 -2.0239761 43 Se -1.7212837 0.3608264 -0.2999248 0.4438045 -0.4373827 -1.2655428 -0.3316627 -1.0647286 -1.7966476 44 Se -1.8929449 0.0908634 0.2627760 0.8204467 -1.9691841 0.0421313 0.3150585 0.0828143 -2.0239761 45 Se -1.6441142 0.0055504 -0.1181821 0.3203596 -2.2530666 -0.1119033 0.0843747 -0.0153511 -1.8439658 46 Se -1.3922501 0.2108337 -0.0000000 0.5143280 -2.7861363 0.0000000 0.0000000 -0.0000000 -1.7522328 47 Se -1.7212837 0.3608264 0.2999248 0.4438045 -0.4373827 1.2655428 0.3316627 1.0647286 -1.7966476 48 Se -1.6441142 -0.0055504 -0.1181821 -0.3203596 -2.2530666 0.1119033 0.0843747 0.0153511 -1.8439658 49 Se -1.6441142 -0.0055504 0.1181821 -0.3203596 -2.2530666 -0.1119033 -0.0843747 -0.0153511 -1.8439658 50 Se -1.7073553 0.0359284 -0.1240085 0.1691345 -2.2992264 -0.1107450 -0.3249662 -0.0778041 -2.1348773 51 Se -1.7212837 -0.3608264 0.2999248 -0.4438045 -0.4373827 -1.2655428 0.3316627 -1.0647286 -1.7966476 52 Se -1.6030734 0.8477221 -0.6095076 0.9483493 0.1853727 -1.9803037 -0.5833793 -1.4166710 -1.4990365 53 Se -1.6773647 0.1656983 0.0779612 0.5163909 -2.6019662 -0.0396898 0.1242385 -0.0462700 -2.2099546 54 Se -1.8929449 -0.0908634 -0.2627760 -0.8204467 -1.9691841 0.0421313 -0.3150585 0.0828143 -2.0239761 55 Se -1.2489626 0.3460618 -0.0000000 0.2757079 -0.7914413 0.0000000 0.0000000 -0.0000000 1.3801956 56 Se -1.8461518 -0.0394697 0.3875809 -0.0821686 -2.6909062 -0.7337284 0.3503158 -0.8692468 -2.5683619 57 Se -1.7073553 -0.0359284 -0.1240085 -0.1691345 -2.2992264 0.1107450 -0.3249662 0.0778041 -2.1348773 58 Se -1.6358467 -0.3569842 -0.0000000 -0.4547417 -2.5016600 0.0000000 0.0000000 -0.0000000 -1.8888949 59 Se -1.5406330 0.1466983 0.1691022 0.6754159 -2.5890808 0.4463088 0.2358625 -0.0633405 -3.2527913 60 Se -1.8461518 -0.0394697 -0.3875809 -0.0821686 -2.6909062 0.7337284 -0.3503158 0.8692468 -2.5683619 61 Se -1.5406330 0.1466983 -0.1691022 0.6754159 -2.5890808 -0.4463088 -0.2358625 0.0633405 -3.2527913 62 Se -1.6773647 -0.1656983 0.0779612 -0.5163909 -2.6019662 0.0396898 0.1242385 0.0462700 -2.2099546 63 Se -1.8461518 0.0394697 0.3875809 0.0821686 -2.6909062 0.7337284 0.3503158 0.8692468 -2.5683619 64 Se -1.3922501 -0.2108337 -0.0000000 -0.5143280 -2.7861363 0.0000000 0.0000000 -0.0000000 -1.7522328 ---------------------------------------------------------------------------- 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: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 9424 Number of blocks in projector: 9424 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: 2080 Use submatrix version of eigh solver. (1) Block: 500 / 2080 (2) Block: 250 / 500 (2) 214 eigenvectors found. (2) Block: 500 / 500 (2) 218 eigenvectors found. (2) Complementary block size: 68 (2) Compute compressed projector. (2) Use standard solver. (2) 32 eigenvectors found. (1) 464 eigenvectors found. (1) Block: 1000 / 2080 (2) Block: 250 / 500 (2) 220 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 56 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 470 eigenvectors found. (1) Block: 1500 / 2080 (2) Block: 250 / 500 (2) 214 eigenvectors found. (2) Block: 500 / 500 (2) 218 eigenvectors found. (2) Complementary block size: 68 (2) Compute compressed projector. (2) Use standard solver. (2) 32 eigenvectors found. (1) 464 eigenvectors found. (1) Block: 2080 / 2080 (2) Block: 250 / 580 (2) 221 eigenvectors found. (2) Block: 500 / 580 (2) 217 eigenvectors found. (2) Block: 580 / 580 (2) 69 eigenvectors found. (2) Complementary block size: 73 (2) Compute compressed projector. (2) Use standard solver. (2) 38 eigenvectors found. (1) 545 eigenvectors found. (1) Complementary block size: 137 (1) Compute compressed projector. (1) Use standard solver. (1) 101 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 2016 Use submatrix version of eigh solver. (1) Block: 500 / 2016 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 222 eigenvectors found. (2) Complementary block size: 56 (2) Compute compressed projector. (2) Use standard solver. (2) 28 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 2016 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 41 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1500 / 2016 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 2016 / 2016 (2) Block: 250 / 516 (2) 231 eigenvectors found. (2) Block: 516 / 516 (2) 252 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 497 eigenvectors found. (1) Complementary block size: 98 (1) Compute compressed projector. (1) Use standard solver. (1) 70 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 2016 Use submatrix version of eigh solver. (1) Block: 500 / 2016 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 43 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1000 / 2016 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1500 / 2016 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 222 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 2016 / 2016 (2) Block: 250 / 516 (2) 224 eigenvectors found. (2) Block: 516 / 516 (2) 248 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 490 eigenvectors found. (1) Complementary block size: 109 (1) Compute compressed projector. (1) Use standard solver. (1) 81 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 1104 Use submatrix version of eigh solver. (1) Block: 500 / 1104 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1104 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 29 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1104 / 1104 (1) 89 eigenvectors found. (1) Complementary block size: 51 (1) Compute compressed projector. (1) Use standard solver. (1) 33 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1104 Use submatrix version of eigh solver. (1) Block: 500 / 1104 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1104 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 29 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1104 / 1104 (1) 89 eigenvectors found. (1) Complementary block size: 51 (1) Compute compressed projector. (1) Use standard solver. (1) 33 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1104 Use submatrix version of eigh solver. (1) Block: 500 / 1104 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1104 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 29 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1104 / 1104 (1) 89 eigenvectors found. (1) Complementary block size: 51 (1) Compute compressed projector. (1) Use standard solver. (1) 33 eigenvectors found. Tree of FC basis block matrices: - (9424, 9278), data: False |-- (1104, 1086), data: False |-- (1104, 33), data: (1104, 51) @ (51, 33) |-- (104, 89), data: True |-- (500, 482), data: False |-- (500, 11), data: (500, 29) @ (29, 11) |-- (250, 235), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 17), data: (500, 35) @ (35, 17) |-- (250, 233), data: True |-- (250, 232), data: True |-- (1104, 1086), data: False |-- (1104, 33), data: (1104, 51) @ (51, 33) |-- (104, 89), data: True |-- (500, 482), data: False |-- (500, 11), data: (500, 29) @ (29, 11) |-- (250, 235), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 17), data: (500, 35) @ (35, 17) |-- (250, 233), data: True |-- (250, 232), data: True |-- (1104, 1086), data: False |-- (1104, 33), data: (1104, 51) @ (51, 33) |-- (104, 89), data: True |-- (500, 482), data: False |-- (500, 11), data: (500, 29) @ (29, 11) |-- (250, 235), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 17), data: (500, 35) @ (35, 17) |-- (250, 233), data: True |-- (250, 232), data: True |-- (2016, 1988), data: False |-- (2016, 81), data: (2016, 109) @ (109, 81) |-- (516, 490), data: False |-- (516, 18), data: (516, 44) @ (44, 18) |-- (266, 248), data: True |-- (250, 224), data: True |-- (500, 472), data: False |-- (500, 16), data: (500, 44) @ (44, 16) |-- (250, 222), data: True |-- (250, 234), data: True |-- (500, 472), data: False |-- (500, 22), data: (500, 50) @ (50, 22) |-- (250, 228), data: True |-- (250, 222), data: True |-- (500, 473), data: False |-- (500, 16), data: (500, 43) @ (43, 16) |-- (250, 234), data: True |-- (250, 223), data: True |-- (2016, 1988), data: False |-- (2016, 70), data: (2016, 98) @ (98, 70) |-- (516, 497), data: False |-- (516, 14), data: (516, 33) @ (33, 14) |-- (266, 252), data: True |-- (250, 231), data: True |-- (500, 472), data: False |-- (500, 22), data: (500, 50) @ (50, 22) |-- (250, 228), data: True |-- (250, 222), data: True |-- (500, 477), data: False |-- (500, 18), data: (500, 41) @ (41, 18) |-- (250, 232), data: True |-- (250, 227), data: True |-- (500, 472), data: False |-- (500, 28), data: (500, 56) @ (56, 28) |-- (250, 222), data: True |-- (250, 222), data: True |-- (2080, 2044), data: False |-- (2080, 101), data: (2080, 137) @ (137, 101) |-- (580, 545), data: False |-- (580, 38), data: (580, 73) @ (73, 38) |-- (80, 69), data: True |-- (250, 217), data: True |-- (250, 221), data: True |-- (500, 464), data: False |-- (500, 32), data: (500, 68) @ (68, 32) |-- (250, 218), data: True |-- (250, 214), data: True |-- (500, 470), data: False |-- (500, 26), data: (500, 56) @ (56, 26) |-- (250, 224), data: True |-- (250, 220), data: True |-- (500, 464), data: False |-- (500, 32), data: (500, 68) @ (68, 32) |-- (250, 218), data: True |-- (250, 214), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 1920 - Time: 2.896 Solver_block: 200 / 1920 - Time: 2.510 Solver_block: 300 / 1920 - Time: 2.490 Solver_block: 400 / 1920 - Time: 2.497 Solver_block: 500 / 1920 - Time: 2.502 Solver_block: 600 / 1920 - Time: 2.501 Solver_block: 700 / 1920 - Time: 2.500 Solver_block: 800 / 1920 - Time: 2.498 Solver_block: 900 / 1920 - Time: 2.498 Solver_block: 1000 / 1920 - Time: 2.503 Solver_block: 1100 / 1920 - Time: 2.505 Solver_block: 1200 / 1920 - Time: 2.502 Solver_block: 1300 / 1920 - Time: 2.506 Solver_block: 1400 / 1920 - Time: 2.506 Solver_block: 1500 / 1920 - Time: 2.501 Solver_block: 1600 / 1920 - Time: 2.499 Solver_block: 1700 / 1920 - Time: 2.498 Solver_block: 1800 / 1920 - Time: 2.505 Solver_block: 1900 / 1920 - Time: 2.499 Solver_block: 1920 / 1920 - Time: 0.809 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 50.240 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xy) -0.00000000 (xy) Permutation basis: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 9424 Number of blocks in projector: 9424 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: 2080 Use submatrix version of eigh solver. (1) Block: 500 / 2080 (2) Block: 250 / 500 (2) 214 eigenvectors found. (2) Block: 500 / 500 (2) 218 eigenvectors found. (2) Complementary block size: 68 (2) Compute compressed projector. (2) Use standard solver. (2) 32 eigenvectors found. (1) 464 eigenvectors found. (1) Block: 1000 / 2080 (2) Block: 250 / 500 (2) 220 eigenvectors found. (2) Block: 500 / 500 (2) 224 eigenvectors found. (2) Complementary block size: 56 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 470 eigenvectors found. (1) Block: 1500 / 2080 (2) Block: 250 / 500 (2) 214 eigenvectors found. (2) Block: 500 / 500 (2) 218 eigenvectors found. (2) Complementary block size: 68 (2) Compute compressed projector. (2) Use standard solver. (2) 32 eigenvectors found. (1) 464 eigenvectors found. (1) Block: 2080 / 2080 (2) Block: 250 / 580 (2) 221 eigenvectors found. (2) Block: 500 / 580 (2) 217 eigenvectors found. (2) Block: 580 / 580 (2) 69 eigenvectors found. (2) Complementary block size: 73 (2) Compute compressed projector. (2) Use standard solver. (2) 38 eigenvectors found. (1) 545 eigenvectors found. (1) Complementary block size: 137 (1) Compute compressed projector. (1) Use standard solver. (1) 101 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 2016 Use submatrix version of eigh solver. (1) Block: 500 / 2016 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 222 eigenvectors found. (2) Complementary block size: 56 (2) Compute compressed projector. (2) Use standard solver. (2) 28 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1000 / 2016 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 41 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 1500 / 2016 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 2016 / 2016 (2) Block: 250 / 516 (2) 231 eigenvectors found. (2) Block: 516 / 516 (2) 252 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 497 eigenvectors found. (1) Complementary block size: 98 (1) Compute compressed projector. (1) Use standard solver. (1) 70 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 2016 Use submatrix version of eigh solver. (1) Block: 500 / 2016 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 43 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1000 / 2016 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 228 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 1500 / 2016 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 222 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 472 eigenvectors found. (1) Block: 2016 / 2016 (2) Block: 250 / 516 (2) 224 eigenvectors found. (2) Block: 516 / 516 (2) 248 eigenvectors found. (2) Complementary block size: 44 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 490 eigenvectors found. (1) Complementary block size: 109 (1) Compute compressed projector. (1) Use standard solver. (1) 81 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 1104 Use submatrix version of eigh solver. (1) Block: 500 / 1104 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1104 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 29 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1104 / 1104 (1) 89 eigenvectors found. (1) Complementary block size: 51 (1) Compute compressed projector. (1) Use standard solver. (1) 33 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1104 Use submatrix version of eigh solver. (1) Block: 500 / 1104 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1104 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 29 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1104 / 1104 (1) 89 eigenvectors found. (1) Complementary block size: 51 (1) Compute compressed projector. (1) Use standard solver. (1) 33 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1104 Use submatrix version of eigh solver. (1) Block: 500 / 1104 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 35 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1000 / 1104 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 29 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 1104 / 1104 (1) 89 eigenvectors found. (1) Complementary block size: 51 (1) Compute compressed projector. (1) Use standard solver. (1) 33 eigenvectors found. Tree of FC basis block matrices: - (9424, 9278), data: False |-- (1104, 1086), data: False |-- (1104, 33), data: (1104, 51) @ (51, 33) |-- (104, 89), data: True |-- (500, 482), data: False |-- (500, 11), data: (500, 29) @ (29, 11) |-- (250, 235), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 17), data: (500, 35) @ (35, 17) |-- (250, 233), data: True |-- (250, 232), data: True |-- (1104, 1086), data: False |-- (1104, 33), data: (1104, 51) @ (51, 33) |-- (104, 89), data: True |-- (500, 482), data: False |-- (500, 11), data: (500, 29) @ (29, 11) |-- (250, 235), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 17), data: (500, 35) @ (35, 17) |-- (250, 233), data: True |-- (250, 232), data: True |-- (1104, 1086), data: False |-- (1104, 33), data: (1104, 51) @ (51, 33) |-- (104, 89), data: True |-- (500, 482), data: False |-- (500, 11), data: (500, 29) @ (29, 11) |-- (250, 235), data: True |-- (250, 236), data: True |-- (500, 482), data: False |-- (500, 17), data: (500, 35) @ (35, 17) |-- (250, 233), data: True |-- (250, 232), data: True |-- (2016, 1988), data: False |-- (2016, 81), data: (2016, 109) @ (109, 81) |-- (516, 490), data: False |-- (516, 18), data: (516, 44) @ (44, 18) |-- (266, 248), data: True |-- (250, 224), data: True |-- (500, 472), data: False |-- (500, 16), data: (500, 44) @ (44, 16) |-- (250, 222), data: True |-- (250, 234), data: True |-- (500, 472), data: False |-- (500, 22), data: (500, 50) @ (50, 22) |-- (250, 228), data: True |-- (250, 222), data: True |-- (500, 473), data: False |-- (500, 16), data: (500, 43) @ (43, 16) |-- (250, 234), data: True |-- (250, 223), data: True |-- (2016, 1988), data: False |-- (2016, 70), data: (2016, 98) @ (98, 70) |-- (516, 497), data: False |-- (516, 14), data: (516, 33) @ (33, 14) |-- (266, 252), data: True |-- (250, 231), data: True |-- (500, 472), data: False |-- (500, 22), data: (500, 50) @ (50, 22) |-- (250, 228), data: True |-- (250, 222), data: True |-- (500, 477), data: False |-- (500, 18), data: (500, 41) @ (41, 18) |-- (250, 232), data: True |-- (250, 227), data: True |-- (500, 472), data: False |-- (500, 28), data: (500, 56) @ (56, 28) |-- (250, 222), data: True |-- (250, 222), data: True |-- (2080, 2044), data: False |-- (2080, 101), data: (2080, 137) @ (137, 101) |-- (580, 545), data: False |-- (580, 38), data: (580, 73) @ (73, 38) |-- (80, 69), data: True |-- (250, 217), data: True |-- (250, 221), data: True |-- (500, 464), data: False |-- (500, 32), data: (500, 68) @ (68, 32) |-- (250, 218), data: True |-- (250, 214), data: True |-- (500, 470), data: False |-- (500, 26), data: (500, 56) @ (56, 26) |-- (250, 224), data: True |-- (250, 220), data: True |-- (500, 464), data: False |-- (500, 32), data: (500, 68) @ (68, 32) |-- (250, 218), data: True |-- (250, 214), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xy) -0.00000000 (xy) 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 18:07:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:07:14]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_12_12 (18) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.040096079999998 0.000000000000000 0.000000000000000 b 0.000000000000000 16.376161110000002 0.000000000000000 c 0.000000000000000 0.000000000000000 8.538559390000000 Atomic positions (fractional): 1 Sr 0.25274751361980 0.43037295422706 0.24127619511607 87.620 2 Sr 0.61639324571372 0.82183926725201 0.25654603812240 87.620 3 Sr 0.38135413611909 0.17892230842282 0.75940803844928 87.620 4 Sr 0.11639324571372 0.67816073274799 0.74345396187760 87.620 5 Sr 0.11864586388091 0.67892230842282 0.24059196155072 87.620 6 Sr 0.61864586388091 0.82107769157718 0.75940803844928 87.620 7 Sr 0.88360675428628 0.32183926725201 0.74345396187760 87.620 8 Sr 0.74826670840892 0.56991602756259 0.73754178135703 87.620 9 Sr 0.75274751361980 0.06962704577294 0.75872380488393 87.620 10 Sr 0.74725248638020 0.56962704577294 0.24127619511607 87.620 11 Sr 0.24725248638020 0.93037295422706 0.75872380488393 87.620 12 Sr 0.75173329159108 0.06991602756259 0.26245821864297 87.620 13 Sr 0.25173329159108 0.43008397243741 0.73754178135703 87.620 14 Sr 0.38360675428628 0.17816073274799 0.25654603812240 87.620 15 Sr 0.24826670840892 0.93008397243741 0.26245821864297 87.620 16 Sr 0.88135413611909 0.32107769157718 0.24059196155072 87.620 17 Sn 0.08888573167788 0.17232126796986 0.01656656336177 118.710 18 Sn 0.41111426832212 0.67232126796986 0.98343343663823 118.710 19 Sn 0.05280207107372 0.10608523726616 0.49666183323124 118.710 20 Sn 0.55280207107372 0.39391476273384 0.50333816676876 118.710 21 Sn 0.58888573167788 0.32767873203014 0.98343343663823 118.710 22 Sn 0.94719792892628 0.89391476273384 0.49666183323124 118.710 23 Sn 0.44719792892628 0.60608523726616 0.50333816676876 118.710 24 Sn 0.91111426832212 0.82767873203014 0.01656656336177 118.710 25 Se 0.87342682791544 0.76129965293673 0.28690630795410 78.960 26 Se 0.93820693814245 0.61007333282044 0.98426485071041 78.960 27 Se 0.56179306185755 0.11007333282044 0.01573514928959 78.960 28 Se 0.73979482288853 0.92763103291695 0.51458507187118 78.960 29 Se 0.36570495217930 0.31778621384913 0.49440502462879 78.960 30 Se 0.24824157667135 0.06986044616408 0.01372133106267 78.960 31 Se 0.25175842332865 0.56986044616408 0.98627866893733 78.960 32 Se 0.12657317208456 0.23870034706327 0.28690630795410 78.960 33 Se 0.62988771788851 0.24940275453553 0.23433449622173 78.960 34 Se 0.76020517711147 0.42763103291695 0.48541492812881 78.960 35 Se 0.00000000000000 0.50000000000000 0.65918856575961 78.960 36 Se 0.05743403596060 0.38888087526992 0.48502580395647 78.960 37 Se 0.00000000000000 0.50000000000000 0.16282454993032 78.960 38 Se 0.06179306185755 0.38992666717956 0.98426485071041 78.960 39 Se 0.62356090359283 0.67486753267412 0.99384448484580 78.960 40 Se 0.50000000000000 0.00000000000000 0.83717545006968 78.960 41 Se 0.50000000000000 0.50000000000000 0.27310648613786 78.960 42 Se 0.12356090359283 0.82513246732588 0.00615551515420 78.960 43 Se 0.44256596403940 0.88888087526992 0.51497419604353 78.960 44 Se 0.37643909640717 0.32513246732588 0.99384448484580 78.960 45 Se 0.63429504782070 0.68221378615087 0.49440502462879 78.960 46 Se 0.50000000000000 0.50000000000000 0.72758936753720 78.960 47 Se 0.55743403596060 0.11111912473008 0.51497419604353 78.960 48 Se 0.86570495217930 0.18221378615087 0.50559497537121 78.960 49 Se 0.13429504782070 0.81778621384913 0.50559497537121 78.960 50 Se 0.23979482288853 0.57236896708305 0.48541492812881 78.960 51 Se 0.94256596403940 0.61111912473008 0.48502580395647 78.960 52 Se 0.43820693814245 0.88992666717956 0.01573514928959 78.960 53 Se 0.75175842332865 0.93013955383592 0.01372133106267 78.960 54 Se 0.87643909640717 0.17486753267412 0.00615551515420 78.960 55 Se 0.50000000000000 0.00000000000000 0.34081143424039 78.960 56 Se 0.12988771788851 0.25059724546447 0.76566550377827 78.960 57 Se 0.26020517711147 0.07236896708305 0.51458507187118 78.960 58 Se 0.00000000000000 0.00000000000000 0.72689351386214 78.960 59 Se 0.37342682791544 0.73870034706327 0.71309369204590 78.960 60 Se 0.87011228211149 0.74940275453553 0.76566550377827 78.960 61 Se 0.62657317208456 0.26129965293673 0.71309369204590 78.960 62 Se 0.74824157667135 0.43013955383592 0.98627866893733 78.960 63 Se 0.37011228211149 0.75059724546447 0.23433449622173 78.960 64 Se 0.00000000000000 0.00000000000000 0.27241063246280 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.040096079999998 0.000000000000000 0.000000000000000 b 0.000000000000000 16.376161110000002 0.000000000000000 c 0.000000000000000 0.000000000000000 17.077118779999999 Atomic positions (fractional): 1 Sr 0.25274751361980 0.43037295422706 0.12063809755803 87.620 > 1 2 Sr 0.25274751361980 0.43037295422706 0.62063809755803 87.620 > 1 3 Sr 0.61639324571372 0.82183926725201 0.12827301906120 87.620 > 3 4 Sr 0.61639324571372 0.82183926725201 0.62827301906120 87.620 > 3 5 Sr 0.38135413611909 0.17892230842282 0.37970401922464 87.620 > 5 6 Sr 0.38135413611909 0.17892230842282 0.87970401922464 87.620 > 5 7 Sr 0.11639324571372 0.67816073274799 0.37172698093880 87.620 > 7 8 Sr 0.11639324571372 0.67816073274799 0.87172698093880 87.620 > 7 9 Sr 0.11864586388091 0.67892230842282 0.12029598077536 87.620 > 9 10 Sr 0.11864586388091 0.67892230842282 0.62029598077536 87.620 > 9 11 Sr 0.61864586388091 0.82107769157718 0.37970401922464 87.620 > 11 12 Sr 0.61864586388091 0.82107769157718 0.87970401922464 87.620 > 11 13 Sr 0.88360675428628 0.32183926725201 0.37172698093880 87.620 > 13 14 Sr 0.88360675428628 0.32183926725201 0.87172698093880 87.620 > 13 15 Sr 0.74826670840892 0.56991602756259 0.36877089067852 87.620 > 15 16 Sr 0.74826670840892 0.56991602756259 0.86877089067852 87.620 > 15 17 Sr 0.75274751361980 0.06962704577294 0.37936190244197 87.620 > 17 18 Sr 0.75274751361980 0.06962704577294 0.87936190244197 87.620 > 17 19 Sr 0.74725248638020 0.56962704577294 0.12063809755803 87.620 > 19 20 Sr 0.74725248638020 0.56962704577294 0.62063809755803 87.620 > 19 21 Sr 0.24725248638020 0.93037295422706 0.37936190244197 87.620 > 21 22 Sr 0.24725248638020 0.93037295422706 0.87936190244197 87.620 > 21 23 Sr 0.75173329159108 0.06991602756259 0.13122910932148 87.620 > 23 24 Sr 0.75173329159108 0.06991602756259 0.63122910932148 87.620 > 23 25 Sr 0.25173329159108 0.43008397243741 0.36877089067852 87.620 > 25 26 Sr 0.25173329159108 0.43008397243741 0.86877089067852 87.620 > 25 27 Sr 0.38360675428628 0.17816073274799 0.12827301906120 87.620 > 27 28 Sr 0.38360675428628 0.17816073274799 0.62827301906120 87.620 > 27 29 Sr 0.24826670840892 0.93008397243741 0.13122910932148 87.620 > 29 30 Sr 0.24826670840892 0.93008397243741 0.63122910932148 87.620 > 29 31 Sr 0.88135413611909 0.32107769157718 0.12029598077536 87.620 > 31 32 Sr 0.88135413611909 0.32107769157718 0.62029598077536 87.620 > 31 33 Sn 0.08888573167788 0.17232126796986 0.00828328168088 118.710 > 33 34 Sn 0.08888573167788 0.17232126796986 0.50828328168088 118.710 > 33 35 Sn 0.41111426832212 0.67232126796986 0.49171671831912 118.710 > 35 36 Sn 0.41111426832212 0.67232126796986 0.99171671831912 118.710 > 35 37 Sn 0.05280207107372 0.10608523726616 0.24833091661562 118.710 > 37 38 Sn 0.05280207107372 0.10608523726616 0.74833091661562 118.710 > 37 39 Sn 0.55280207107372 0.39391476273384 0.25166908338438 118.710 > 39 40 Sn 0.55280207107372 0.39391476273384 0.75166908338438 118.710 > 39 41 Sn 0.58888573167788 0.32767873203014 0.49171671831912 118.710 > 41 42 Sn 0.58888573167788 0.32767873203014 0.99171671831912 118.710 > 41 43 Sn 0.94719792892628 0.89391476273384 0.24833091661562 118.710 > 43 44 Sn 0.94719792892628 0.89391476273384 0.74833091661562 118.710 > 43 45 Sn 0.44719792892628 0.60608523726616 0.25166908338438 118.710 > 45 46 Sn 0.44719792892628 0.60608523726616 0.75166908338438 118.710 > 45 47 Sn 0.91111426832212 0.82767873203014 0.00828328168088 118.710 > 47 48 Sn 0.91111426832212 0.82767873203014 0.50828328168088 118.710 > 47 49 Se 0.87342682791544 0.76129965293673 0.14345315397705 78.960 > 49 50 Se 0.87342682791544 0.76129965293673 0.64345315397705 78.960 > 49 51 Se 0.93820693814245 0.61007333282044 0.49213242535521 78.960 > 51 52 Se 0.93820693814245 0.61007333282044 0.99213242535521 78.960 > 51 53 Se 0.56179306185755 0.11007333282044 0.00786757464479 78.960 > 53 54 Se 0.56179306185755 0.11007333282044 0.50786757464479 78.960 > 53 55 Se 0.73979482288853 0.92763103291695 0.25729253593559 78.960 > 55 56 Se 0.73979482288853 0.92763103291695 0.75729253593559 78.960 > 55 57 Se 0.36570495217930 0.31778621384913 0.24720251231439 78.960 > 57 58 Se 0.36570495217930 0.31778621384913 0.74720251231439 78.960 > 57 59 Se 0.24824157667135 0.06986044616408 0.00686066553133 78.960 > 59 60 Se 0.24824157667135 0.06986044616408 0.50686066553133 78.960 > 59 61 Se 0.25175842332865 0.56986044616408 0.49313933446867 78.960 > 61 62 Se 0.25175842332865 0.56986044616408 0.99313933446867 78.960 > 61 63 Se 0.12657317208456 0.23870034706327 0.14345315397705 78.960 > 63 64 Se 0.12657317208456 0.23870034706327 0.64345315397705 78.960 > 63 65 Se 0.62988771788851 0.24940275453553 0.11716724811087 78.960 > 65 66 Se 0.62988771788851 0.24940275453553 0.61716724811087 78.960 > 65 67 Se 0.76020517711147 0.42763103291695 0.24270746406441 78.960 > 67 68 Se 0.76020517711147 0.42763103291695 0.74270746406441 78.960 > 67 69 Se 0.00000000000000 0.50000000000000 0.32959428287980 78.960 > 69 70 Se 0.00000000000000 0.50000000000000 0.82959428287980 78.960 > 69 71 Se 0.05743403596060 0.38888087526992 0.24251290197824 78.960 > 71 72 Se 0.05743403596060 0.38888087526992 0.74251290197824 78.960 > 71 73 Se 0.00000000000000 0.50000000000000 0.08141227496516 78.960 > 73 74 Se 0.00000000000000 0.50000000000000 0.58141227496516 78.960 > 73 75 Se 0.06179306185755 0.38992666717956 0.49213242535521 78.960 > 75 76 Se 0.06179306185755 0.38992666717956 0.99213242535521 78.960 > 75 77 Se 0.62356090359283 0.67486753267412 0.49692224242290 78.960 > 77 78 Se 0.62356090359283 0.67486753267412 0.99692224242290 78.960 > 77 79 Se 0.50000000000000 0.00000000000000 0.41858772503484 78.960 > 79 80 Se 0.50000000000000 0.00000000000000 0.91858772503484 78.960 > 79 81 Se 0.50000000000000 0.50000000000000 0.13655324306893 78.960 > 81 82 Se 0.50000000000000 0.50000000000000 0.63655324306893 78.960 > 81 83 Se 0.12356090359283 0.82513246732588 0.00307775757710 78.960 > 83 84 Se 0.12356090359283 0.82513246732588 0.50307775757710 78.960 > 83 85 Se 0.44256596403940 0.88888087526992 0.25748709802176 78.960 > 85 86 Se 0.44256596403940 0.88888087526992 0.75748709802176 78.960 > 85 87 Se 0.37643909640717 0.32513246732588 0.49692224242290 78.960 > 87 88 Se 0.37643909640717 0.32513246732588 0.99692224242290 78.960 > 87 89 Se 0.63429504782070 0.68221378615087 0.24720251231439 78.960 > 89 90 Se 0.63429504782070 0.68221378615087 0.74720251231439 78.960 > 89 91 Se 0.50000000000000 0.50000000000000 0.36379468376860 78.960 > 91 92 Se 0.50000000000000 0.50000000000000 0.86379468376860 78.960 > 91 93 Se 0.55743403596060 0.11111912473008 0.25748709802176 78.960 > 93 94 Se 0.55743403596060 0.11111912473008 0.75748709802176 78.960 > 93 95 Se 0.86570495217930 0.18221378615087 0.25279748768561 78.960 > 95 96 Se 0.86570495217930 0.18221378615087 0.75279748768561 78.960 > 95 97 Se 0.13429504782070 0.81778621384913 0.25279748768561 78.960 > 97 98 Se 0.13429504782070 0.81778621384913 0.75279748768561 78.960 > 97 99 Se 0.23979482288853 0.57236896708305 0.24270746406441 78.960 > 99 100 Se 0.23979482288853 0.57236896708305 0.74270746406441 78.960 > 99 101 Se 0.94256596403940 0.61111912473008 0.24251290197824 78.960 > 101 102 Se 0.94256596403940 0.61111912473008 0.74251290197824 78.960 > 101 103 Se 0.43820693814245 0.88992666717956 0.00786757464479 78.960 > 103 104 Se 0.43820693814245 0.88992666717956 0.50786757464479 78.960 > 103 105 Se 0.75175842332865 0.93013955383592 0.00686066553133 78.960 > 105 106 Se 0.75175842332865 0.93013955383592 0.50686066553133 78.960 > 105 107 Se 0.87643909640717 0.17486753267412 0.00307775757710 78.960 > 107 108 Se 0.87643909640717 0.17486753267412 0.50307775757710 78.960 > 107 109 Se 0.50000000000000 0.00000000000000 0.17040571712020 78.960 > 109 110 Se 0.50000000000000 0.00000000000000 0.67040571712020 78.960 > 109 111 Se 0.12988771788851 0.25059724546447 0.38283275188913 78.960 > 111 112 Se 0.12988771788851 0.25059724546447 0.88283275188913 78.960 > 111 113 Se 0.26020517711147 0.07236896708305 0.25729253593559 78.960 > 113 114 Se 0.26020517711147 0.07236896708305 0.75729253593559 78.960 > 113 115 Se 0.00000000000000 0.00000000000000 0.36344675693107 78.960 > 115 116 Se 0.00000000000000 0.00000000000000 0.86344675693107 78.960 > 115 117 Se 0.37342682791544 0.73870034706327 0.35654684602295 78.960 > 117 118 Se 0.37342682791544 0.73870034706327 0.85654684602295 78.960 > 117 119 Se 0.87011228211149 0.74940275453553 0.38283275188913 78.960 > 119 120 Se 0.87011228211149 0.74940275453553 0.88283275188913 78.960 > 119 121 Se 0.62657317208456 0.26129965293673 0.35654684602295 78.960 > 121 122 Se 0.62657317208456 0.26129965293673 0.85654684602295 78.960 > 121 123 Se 0.74824157667135 0.43013955383592 0.49313933446867 78.960 > 123 124 Se 0.74824157667135 0.43013955383592 0.99313933446867 78.960 > 123 125 Se 0.37011228211149 0.75059724546447 0.11716724811087 78.960 > 125 126 Se 0.37011228211149 0.75059724546447 0.61716724811087 78.960 > 125 127 Se 0.00000000000000 0.00000000000000 0.13620531623140 78.960 > 127 128 Se 0.00000000000000 0.00000000000000 0.63620531623140 78.960 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.7641249 0.0000000 0.0000000 0.0000000 10.5165815 0.0000000 0.0000000 0.0000000 9.8635012 -------------------------- Born effective charges -------------------------- 1 Sr 2.8466897 0.2216355 -0.0611220 -0.3188375 2.7583554 -0.0233428 0.4442343 -0.2195558 2.6445698 2 Sr 2.6869981 0.5363775 0.0338977 -0.7665018 2.2686221 0.0333320 0.2446233 0.3850633 2.3741520 3 Sr 2.6465831 0.5308681 0.1635529 -0.8818468 2.3890061 -0.0785446 -0.2239188 -0.2580718 2.4316868 4 Sr 2.6869981 -0.5363775 -0.0338977 0.7665018 2.2686221 0.0333320 -0.2446233 0.3850633 2.3741520 5 Sr 2.6465831 -0.5308681 0.1635529 0.8818468 2.3890061 0.0785446 -0.2239188 0.2580718 2.4316868 6 Sr 2.6465831 0.5308681 -0.1635529 -0.8818468 2.3890061 0.0785446 0.2239188 0.2580718 2.4316868 7 Sr 2.6869981 -0.5363775 0.0338977 0.7665018 2.2686221 -0.0333320 0.2446233 -0.3850633 2.3741520 8 Sr 2.8179240 0.2310010 -0.0983365 -0.3276035 2.6504920 0.0210947 0.0776405 0.5166326 2.4073605 9 Sr 2.8466897 -0.2216355 0.0611220 0.3188375 2.7583554 -0.0233428 -0.4442343 -0.2195558 2.6445698 10 Sr 2.8466897 0.2216355 0.0611220 -0.3188375 2.7583554 0.0233428 -0.4442343 0.2195558 2.6445698 11 Sr 2.8466897 -0.2216355 -0.0611220 0.3188375 2.7583554 0.0233428 0.4442343 0.2195558 2.6445698 12 Sr 2.8179240 -0.2310010 -0.0983365 0.3276035 2.6504920 -0.0210947 0.0776405 -0.5166326 2.4073605 13 Sr 2.8179240 0.2310010 0.0983365 -0.3276035 2.6504920 -0.0210947 -0.0776405 -0.5166326 2.4073605 14 Sr 2.6869981 0.5363775 -0.0338977 -0.7665018 2.2686221 -0.0333320 -0.2446233 -0.3850633 2.3741520 15 Sr 2.8179240 -0.2310010 0.0983365 0.3276035 2.6504920 0.0210947 -0.0776405 0.5166326 2.4073605 16 Sr 2.6465831 -0.5308681 -0.1635529 0.8818468 2.3890061 -0.0785446 0.2239188 -0.2580718 2.4316868 17 Sn 2.5476830 -0.2630323 -0.0133661 0.2862570 3.1585219 -0.1904359 0.3404866 -0.0965632 4.0575543 18 Sn 2.5476830 0.2630323 -0.0133661 -0.2862570 3.1585219 0.1904359 0.3404866 0.0965632 4.0575543 19 Sn 2.8807463 0.3730664 -0.0823206 1.2210007 5.3097678 -0.4122404 0.0116135 -0.4591278 4.0406012 20 Sn 2.8807463 -0.3730664 0.0823206 -1.2210007 5.3097678 -0.4122404 -0.0116135 -0.4591278 4.0406012 21 Sn 2.5476830 0.2630323 0.0133661 -0.2862570 3.1585219 -0.1904359 -0.3404866 -0.0965632 4.0575543 22 Sn 2.8807463 0.3730664 0.0823206 1.2210007 5.3097678 0.4122404 -0.0116135 0.4591278 4.0406012 23 Sn 2.8807463 -0.3730664 -0.0823206 -1.2210007 5.3097678 0.4122404 0.0116135 0.4591278 4.0406012 24 Sn 2.5476830 -0.2630323 0.0133661 0.2862570 3.1585219 0.1904359 -0.3404866 0.0965632 4.0575543 25 Se -1.5406330 -0.1466983 -0.1691022 -0.6754159 -2.5890808 0.4463088 -0.2358625 -0.0633405 -3.2527913 26 Se -1.6030734 -0.8477221 0.6095076 -0.9483493 0.1853727 -1.9803037 0.5833793 -1.4166710 -1.4990365 27 Se -1.6030734 0.8477221 0.6095076 0.9483493 0.1853727 1.9803037 0.5833793 1.4166710 -1.4990365 28 Se -1.7073553 -0.0359284 0.1240085 -0.1691345 -2.2992264 -0.1107450 0.3249662 -0.0778041 -2.1348773 29 Se -1.6441142 0.0055504 0.1181821 0.3203596 -2.2530666 0.1119033 -0.0843747 0.0153511 -1.8439658 30 Se -1.6773647 0.1656983 -0.0779612 0.5163909 -2.6019662 0.0396898 -0.1242385 0.0462700 -2.2099546 31 Se -1.6773647 -0.1656983 -0.0779612 -0.5163909 -2.6019662 -0.0396898 -0.1242385 -0.0462700 -2.2099546 32 Se -1.5406330 -0.1466983 0.1691022 -0.6754159 -2.5890808 -0.4463088 0.2358625 0.0633405 -3.2527913 33 Se -1.8461518 0.0394697 -0.3875809 0.0821686 -2.6909062 -0.7337284 -0.3503158 -0.8692468 -2.5683619 34 Se -1.7073553 0.0359284 0.1240085 0.1691345 -2.2992264 0.1107450 0.3249662 0.0778041 -2.1348773 35 Se -1.2489626 -0.3460618 -0.0000000 -0.2757079 -0.7914413 0.0000000 0.0000000 -0.0000000 1.3801956 36 Se -1.7212837 -0.3608264 -0.2999248 -0.4438045 -0.4373827 1.2655428 -0.3316627 1.0647286 -1.7966476 37 Se -1.3103474 -0.0288746 -0.0000000 0.0779287 -1.6794123 0.0000000 0.0000000 -0.0000000 1.0083050 38 Se -1.6030734 -0.8477221 -0.6095076 -0.9483493 0.1853727 1.9803037 -0.5833793 1.4166710 -1.4990365 39 Se -1.8929449 0.0908634 -0.2627760 0.8204467 -1.9691841 -0.0421313 -0.3150585 -0.0828143 -2.0239761 40 Se -1.3103474 0.0288746 -0.0000000 -0.0779287 -1.6794123 0.0000000 0.0000000 -0.0000000 1.0083050 41 Se -1.6358467 0.3569842 -0.0000000 0.4547417 -2.5016600 0.0000000 0.0000000 -0.0000000 -1.8888949 42 Se -1.8929449 -0.0908634 0.2627760 -0.8204467 -1.9691841 -0.0421313 0.3150585 -0.0828143 -2.0239761 43 Se -1.7212837 0.3608264 -0.2999248 0.4438045 -0.4373827 -1.2655428 -0.3316627 -1.0647286 -1.7966476 44 Se -1.8929449 0.0908634 0.2627760 0.8204467 -1.9691841 0.0421313 0.3150585 0.0828143 -2.0239761 45 Se -1.6441142 0.0055504 -0.1181821 0.3203596 -2.2530666 -0.1119033 0.0843747 -0.0153511 -1.8439658 46 Se -1.3922501 0.2108337 -0.0000000 0.5143280 -2.7861363 0.0000000 0.0000000 -0.0000000 -1.7522328 47 Se -1.7212837 0.3608264 0.2999248 0.4438045 -0.4373827 1.2655428 0.3316627 1.0647286 -1.7966476 48 Se -1.6441142 -0.0055504 -0.1181821 -0.3203596 -2.2530666 0.1119033 0.0843747 0.0153511 -1.8439658 49 Se -1.6441142 -0.0055504 0.1181821 -0.3203596 -2.2530666 -0.1119033 -0.0843747 -0.0153511 -1.8439658 50 Se -1.7073553 0.0359284 -0.1240085 0.1691345 -2.2992264 -0.1107450 -0.3249662 -0.0778041 -2.1348773 51 Se -1.7212837 -0.3608264 0.2999248 -0.4438045 -0.4373827 -1.2655428 0.3316627 -1.0647286 -1.7966476 52 Se -1.6030734 0.8477221 -0.6095076 0.9483493 0.1853727 -1.9803037 -0.5833793 -1.4166710 -1.4990365 53 Se -1.6773647 0.1656983 0.0779612 0.5163909 -2.6019662 -0.0396898 0.1242385 -0.0462700 -2.2099546 54 Se -1.8929449 -0.0908634 -0.2627760 -0.8204467 -1.9691841 0.0421313 -0.3150585 0.0828143 -2.0239761 55 Se -1.2489626 0.3460618 -0.0000000 0.2757079 -0.7914413 0.0000000 0.0000000 -0.0000000 1.3801956 56 Se -1.8461518 -0.0394697 0.3875809 -0.0821686 -2.6909062 -0.7337284 0.3503158 -0.8692468 -2.5683619 57 Se -1.7073553 -0.0359284 -0.1240085 -0.1691345 -2.2992264 0.1107450 -0.3249662 0.0778041 -2.1348773 58 Se -1.6358467 -0.3569842 -0.0000000 -0.4547417 -2.5016600 0.0000000 0.0000000 -0.0000000 -1.8888949 59 Se -1.5406330 0.1466983 0.1691022 0.6754159 -2.5890808 0.4463088 0.2358625 -0.0633405 -3.2527913 60 Se -1.8461518 -0.0394697 -0.3875809 -0.0821686 -2.6909062 0.7337284 -0.3503158 0.8692468 -2.5683619 61 Se -1.5406330 0.1466983 -0.1691022 0.6754159 -2.5890808 -0.4463088 -0.2358625 0.0633405 -3.2527913 62 Se -1.6773647 -0.1656983 0.0779612 -0.5163909 -2.6019662 0.0396898 0.1242385 0.0462700 -2.2099546 63 Se -1.8461518 0.0394697 0.3875809 0.0821686 -2.6909062 0.7337284 0.3503158 0.8692468 -2.5683619 64 Se -1.3922501 -0.2108337 -0.0000000 -0.5143280 -2.7861363 0.0000000 0.0000000 -0.0000000 -1.7522328 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 15, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 51, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 59, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 69, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 71, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 91, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) 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 18:08:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:08:52]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_12_12 (18) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.040096079999998 0.000000000000000 0.000000000000000 b 0.000000000000000 16.376161110000002 0.000000000000000 c 0.000000000000000 0.000000000000000 8.538559390000000 Atomic positions (fractional): 1 Sr 0.25274751361980 0.43037295422706 0.24127619511607 87.620 2 Sr 0.61639324571372 0.82183926725201 0.25654603812240 87.620 3 Sr 0.38135413611909 0.17892230842282 0.75940803844928 87.620 4 Sr 0.11639324571372 0.67816073274799 0.74345396187760 87.620 5 Sr 0.11864586388091 0.67892230842282 0.24059196155072 87.620 6 Sr 0.61864586388091 0.82107769157718 0.75940803844928 87.620 7 Sr 0.88360675428628 0.32183926725201 0.74345396187760 87.620 8 Sr 0.74826670840892 0.56991602756259 0.73754178135703 87.620 9 Sr 0.75274751361980 0.06962704577294 0.75872380488393 87.620 10 Sr 0.74725248638020 0.56962704577294 0.24127619511607 87.620 11 Sr 0.24725248638020 0.93037295422706 0.75872380488393 87.620 12 Sr 0.75173329159108 0.06991602756259 0.26245821864297 87.620 13 Sr 0.25173329159108 0.43008397243741 0.73754178135703 87.620 14 Sr 0.38360675428628 0.17816073274799 0.25654603812240 87.620 15 Sr 0.24826670840892 0.93008397243741 0.26245821864297 87.620 16 Sr 0.88135413611909 0.32107769157718 0.24059196155072 87.620 17 Sn 0.08888573167788 0.17232126796986 0.01656656336177 118.710 18 Sn 0.41111426832212 0.67232126796986 0.98343343663823 118.710 19 Sn 0.05280207107372 0.10608523726616 0.49666183323124 118.710 20 Sn 0.55280207107372 0.39391476273384 0.50333816676876 118.710 21 Sn 0.58888573167788 0.32767873203014 0.98343343663823 118.710 22 Sn 0.94719792892628 0.89391476273384 0.49666183323124 118.710 23 Sn 0.44719792892628 0.60608523726616 0.50333816676876 118.710 24 Sn 0.91111426832212 0.82767873203014 0.01656656336177 118.710 25 Se 0.87342682791544 0.76129965293673 0.28690630795410 78.960 26 Se 0.93820693814245 0.61007333282044 0.98426485071041 78.960 27 Se 0.56179306185755 0.11007333282044 0.01573514928959 78.960 28 Se 0.73979482288853 0.92763103291695 0.51458507187118 78.960 29 Se 0.36570495217930 0.31778621384913 0.49440502462879 78.960 30 Se 0.24824157667135 0.06986044616408 0.01372133106267 78.960 31 Se 0.25175842332865 0.56986044616408 0.98627866893733 78.960 32 Se 0.12657317208456 0.23870034706327 0.28690630795410 78.960 33 Se 0.62988771788851 0.24940275453553 0.23433449622173 78.960 34 Se 0.76020517711147 0.42763103291695 0.48541492812881 78.960 35 Se 0.00000000000000 0.50000000000000 0.65918856575961 78.960 36 Se 0.05743403596060 0.38888087526992 0.48502580395647 78.960 37 Se 0.00000000000000 0.50000000000000 0.16282454993032 78.960 38 Se 0.06179306185755 0.38992666717956 0.98426485071041 78.960 39 Se 0.62356090359283 0.67486753267412 0.99384448484580 78.960 40 Se 0.50000000000000 0.00000000000000 0.83717545006968 78.960 41 Se 0.50000000000000 0.50000000000000 0.27310648613786 78.960 42 Se 0.12356090359283 0.82513246732588 0.00615551515420 78.960 43 Se 0.44256596403940 0.88888087526992 0.51497419604353 78.960 44 Se 0.37643909640717 0.32513246732588 0.99384448484580 78.960 45 Se 0.63429504782070 0.68221378615087 0.49440502462879 78.960 46 Se 0.50000000000000 0.50000000000000 0.72758936753720 78.960 47 Se 0.55743403596060 0.11111912473008 0.51497419604353 78.960 48 Se 0.86570495217930 0.18221378615087 0.50559497537121 78.960 49 Se 0.13429504782070 0.81778621384913 0.50559497537121 78.960 50 Se 0.23979482288853 0.57236896708305 0.48541492812881 78.960 51 Se 0.94256596403940 0.61111912473008 0.48502580395647 78.960 52 Se 0.43820693814245 0.88992666717956 0.01573514928959 78.960 53 Se 0.75175842332865 0.93013955383592 0.01372133106267 78.960 54 Se 0.87643909640717 0.17486753267412 0.00615551515420 78.960 55 Se 0.50000000000000 0.00000000000000 0.34081143424039 78.960 56 Se 0.12988771788851 0.25059724546447 0.76566550377827 78.960 57 Se 0.26020517711147 0.07236896708305 0.51458507187118 78.960 58 Se 0.00000000000000 0.00000000000000 0.72689351386214 78.960 59 Se 0.37342682791544 0.73870034706327 0.71309369204590 78.960 60 Se 0.87011228211149 0.74940275453553 0.76566550377827 78.960 61 Se 0.62657317208456 0.26129965293673 0.71309369204590 78.960 62 Se 0.74824157667135 0.43013955383592 0.98627866893733 78.960 63 Se 0.37011228211149 0.75059724546447 0.23433449622173 78.960 64 Se 0.00000000000000 0.00000000000000 0.27241063246280 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.040096079999998 0.000000000000000 0.000000000000000 b 0.000000000000000 16.376161110000002 0.000000000000000 c 0.000000000000000 0.000000000000000 17.077118779999999 Atomic positions (fractional): 1 Sr 0.25274751361980 0.43037295422706 0.12063809755803 87.620 > 1 2 Sr 0.25274751361980 0.43037295422706 0.62063809755803 87.620 > 1 3 Sr 0.61639324571372 0.82183926725201 0.12827301906120 87.620 > 3 4 Sr 0.61639324571372 0.82183926725201 0.62827301906120 87.620 > 3 5 Sr 0.38135413611909 0.17892230842282 0.37970401922464 87.620 > 5 6 Sr 0.38135413611909 0.17892230842282 0.87970401922464 87.620 > 5 7 Sr 0.11639324571372 0.67816073274799 0.37172698093880 87.620 > 7 8 Sr 0.11639324571372 0.67816073274799 0.87172698093880 87.620 > 7 9 Sr 0.11864586388091 0.67892230842282 0.12029598077536 87.620 > 9 10 Sr 0.11864586388091 0.67892230842282 0.62029598077536 87.620 > 9 11 Sr 0.61864586388091 0.82107769157718 0.37970401922464 87.620 > 11 12 Sr 0.61864586388091 0.82107769157718 0.87970401922464 87.620 > 11 13 Sr 0.88360675428628 0.32183926725201 0.37172698093880 87.620 > 13 14 Sr 0.88360675428628 0.32183926725201 0.87172698093880 87.620 > 13 15 Sr 0.74826670840892 0.56991602756259 0.36877089067852 87.620 > 15 16 Sr 0.74826670840892 0.56991602756259 0.86877089067852 87.620 > 15 17 Sr 0.75274751361980 0.06962704577294 0.37936190244197 87.620 > 17 18 Sr 0.75274751361980 0.06962704577294 0.87936190244197 87.620 > 17 19 Sr 0.74725248638020 0.56962704577294 0.12063809755803 87.620 > 19 20 Sr 0.74725248638020 0.56962704577294 0.62063809755803 87.620 > 19 21 Sr 0.24725248638020 0.93037295422706 0.37936190244197 87.620 > 21 22 Sr 0.24725248638020 0.93037295422706 0.87936190244197 87.620 > 21 23 Sr 0.75173329159108 0.06991602756259 0.13122910932148 87.620 > 23 24 Sr 0.75173329159108 0.06991602756259 0.63122910932148 87.620 > 23 25 Sr 0.25173329159108 0.43008397243741 0.36877089067852 87.620 > 25 26 Sr 0.25173329159108 0.43008397243741 0.86877089067852 87.620 > 25 27 Sr 0.38360675428628 0.17816073274799 0.12827301906120 87.620 > 27 28 Sr 0.38360675428628 0.17816073274799 0.62827301906120 87.620 > 27 29 Sr 0.24826670840892 0.93008397243741 0.13122910932148 87.620 > 29 30 Sr 0.24826670840892 0.93008397243741 0.63122910932148 87.620 > 29 31 Sr 0.88135413611909 0.32107769157718 0.12029598077536 87.620 > 31 32 Sr 0.88135413611909 0.32107769157718 0.62029598077536 87.620 > 31 33 Sn 0.08888573167788 0.17232126796986 0.00828328168088 118.710 > 33 34 Sn 0.08888573167788 0.17232126796986 0.50828328168088 118.710 > 33 35 Sn 0.41111426832212 0.67232126796986 0.49171671831912 118.710 > 35 36 Sn 0.41111426832212 0.67232126796986 0.99171671831912 118.710 > 35 37 Sn 0.05280207107372 0.10608523726616 0.24833091661562 118.710 > 37 38 Sn 0.05280207107372 0.10608523726616 0.74833091661562 118.710 > 37 39 Sn 0.55280207107372 0.39391476273384 0.25166908338438 118.710 > 39 40 Sn 0.55280207107372 0.39391476273384 0.75166908338438 118.710 > 39 41 Sn 0.58888573167788 0.32767873203014 0.49171671831912 118.710 > 41 42 Sn 0.58888573167788 0.32767873203014 0.99171671831912 118.710 > 41 43 Sn 0.94719792892628 0.89391476273384 0.24833091661562 118.710 > 43 44 Sn 0.94719792892628 0.89391476273384 0.74833091661562 118.710 > 43 45 Sn 0.44719792892628 0.60608523726616 0.25166908338438 118.710 > 45 46 Sn 0.44719792892628 0.60608523726616 0.75166908338438 118.710 > 45 47 Sn 0.91111426832212 0.82767873203014 0.00828328168088 118.710 > 47 48 Sn 0.91111426832212 0.82767873203014 0.50828328168088 118.710 > 47 49 Se 0.87342682791544 0.76129965293673 0.14345315397705 78.960 > 49 50 Se 0.87342682791544 0.76129965293673 0.64345315397705 78.960 > 49 51 Se 0.93820693814245 0.61007333282044 0.49213242535521 78.960 > 51 52 Se 0.93820693814245 0.61007333282044 0.99213242535521 78.960 > 51 53 Se 0.56179306185755 0.11007333282044 0.00786757464479 78.960 > 53 54 Se 0.56179306185755 0.11007333282044 0.50786757464479 78.960 > 53 55 Se 0.73979482288853 0.92763103291695 0.25729253593559 78.960 > 55 56 Se 0.73979482288853 0.92763103291695 0.75729253593559 78.960 > 55 57 Se 0.36570495217930 0.31778621384913 0.24720251231439 78.960 > 57 58 Se 0.36570495217930 0.31778621384913 0.74720251231439 78.960 > 57 59 Se 0.24824157667135 0.06986044616408 0.00686066553133 78.960 > 59 60 Se 0.24824157667135 0.06986044616408 0.50686066553133 78.960 > 59 61 Se 0.25175842332865 0.56986044616408 0.49313933446867 78.960 > 61 62 Se 0.25175842332865 0.56986044616408 0.99313933446867 78.960 > 61 63 Se 0.12657317208456 0.23870034706327 0.14345315397705 78.960 > 63 64 Se 0.12657317208456 0.23870034706327 0.64345315397705 78.960 > 63 65 Se 0.62988771788851 0.24940275453553 0.11716724811087 78.960 > 65 66 Se 0.62988771788851 0.24940275453553 0.61716724811087 78.960 > 65 67 Se 0.76020517711147 0.42763103291695 0.24270746406441 78.960 > 67 68 Se 0.76020517711147 0.42763103291695 0.74270746406441 78.960 > 67 69 Se 0.00000000000000 0.50000000000000 0.32959428287980 78.960 > 69 70 Se 0.00000000000000 0.50000000000000 0.82959428287980 78.960 > 69 71 Se 0.05743403596060 0.38888087526992 0.24251290197824 78.960 > 71 72 Se 0.05743403596060 0.38888087526992 0.74251290197824 78.960 > 71 73 Se 0.00000000000000 0.50000000000000 0.08141227496516 78.960 > 73 74 Se 0.00000000000000 0.50000000000000 0.58141227496516 78.960 > 73 75 Se 0.06179306185755 0.38992666717956 0.49213242535521 78.960 > 75 76 Se 0.06179306185755 0.38992666717956 0.99213242535521 78.960 > 75 77 Se 0.62356090359283 0.67486753267412 0.49692224242290 78.960 > 77 78 Se 0.62356090359283 0.67486753267412 0.99692224242290 78.960 > 77 79 Se 0.50000000000000 0.00000000000000 0.41858772503484 78.960 > 79 80 Se 0.50000000000000 0.00000000000000 0.91858772503484 78.960 > 79 81 Se 0.50000000000000 0.50000000000000 0.13655324306893 78.960 > 81 82 Se 0.50000000000000 0.50000000000000 0.63655324306893 78.960 > 81 83 Se 0.12356090359283 0.82513246732588 0.00307775757710 78.960 > 83 84 Se 0.12356090359283 0.82513246732588 0.50307775757710 78.960 > 83 85 Se 0.44256596403940 0.88888087526992 0.25748709802176 78.960 > 85 86 Se 0.44256596403940 0.88888087526992 0.75748709802176 78.960 > 85 87 Se 0.37643909640717 0.32513246732588 0.49692224242290 78.960 > 87 88 Se 0.37643909640717 0.32513246732588 0.99692224242290 78.960 > 87 89 Se 0.63429504782070 0.68221378615087 0.24720251231439 78.960 > 89 90 Se 0.63429504782070 0.68221378615087 0.74720251231439 78.960 > 89 91 Se 0.50000000000000 0.50000000000000 0.36379468376860 78.960 > 91 92 Se 0.50000000000000 0.50000000000000 0.86379468376860 78.960 > 91 93 Se 0.55743403596060 0.11111912473008 0.25748709802176 78.960 > 93 94 Se 0.55743403596060 0.11111912473008 0.75748709802176 78.960 > 93 95 Se 0.86570495217930 0.18221378615087 0.25279748768561 78.960 > 95 96 Se 0.86570495217930 0.18221378615087 0.75279748768561 78.960 > 95 97 Se 0.13429504782070 0.81778621384913 0.25279748768561 78.960 > 97 98 Se 0.13429504782070 0.81778621384913 0.75279748768561 78.960 > 97 99 Se 0.23979482288853 0.57236896708305 0.24270746406441 78.960 > 99 100 Se 0.23979482288853 0.57236896708305 0.74270746406441 78.960 > 99 101 Se 0.94256596403940 0.61111912473008 0.24251290197824 78.960 > 101 102 Se 0.94256596403940 0.61111912473008 0.74251290197824 78.960 > 101 103 Se 0.43820693814245 0.88992666717956 0.00786757464479 78.960 > 103 104 Se 0.43820693814245 0.88992666717956 0.50786757464479 78.960 > 103 105 Se 0.75175842332865 0.93013955383592 0.00686066553133 78.960 > 105 106 Se 0.75175842332865 0.93013955383592 0.50686066553133 78.960 > 105 107 Se 0.87643909640717 0.17486753267412 0.00307775757710 78.960 > 107 108 Se 0.87643909640717 0.17486753267412 0.50307775757710 78.960 > 107 109 Se 0.50000000000000 0.00000000000000 0.17040571712020 78.960 > 109 110 Se 0.50000000000000 0.00000000000000 0.67040571712020 78.960 > 109 111 Se 0.12988771788851 0.25059724546447 0.38283275188913 78.960 > 111 112 Se 0.12988771788851 0.25059724546447 0.88283275188913 78.960 > 111 113 Se 0.26020517711147 0.07236896708305 0.25729253593559 78.960 > 113 114 Se 0.26020517711147 0.07236896708305 0.75729253593559 78.960 > 113 115 Se 0.00000000000000 0.00000000000000 0.36344675693107 78.960 > 115 116 Se 0.00000000000000 0.00000000000000 0.86344675693107 78.960 > 115 117 Se 0.37342682791544 0.73870034706327 0.35654684602295 78.960 > 117 118 Se 0.37342682791544 0.73870034706327 0.85654684602295 78.960 > 117 119 Se 0.87011228211149 0.74940275453553 0.38283275188913 78.960 > 119 120 Se 0.87011228211149 0.74940275453553 0.88283275188913 78.960 > 119 121 Se 0.62657317208456 0.26129965293673 0.35654684602295 78.960 > 121 122 Se 0.62657317208456 0.26129965293673 0.85654684602295 78.960 > 121 123 Se 0.74824157667135 0.43013955383592 0.49313933446867 78.960 > 123 124 Se 0.74824157667135 0.43013955383592 0.99313933446867 78.960 > 123 125 Se 0.37011228211149 0.75059724546447 0.11716724811087 78.960 > 125 126 Se 0.37011228211149 0.75059724546447 0.61716724811087 78.960 > 125 127 Se 0.00000000000000 0.00000000000000 0.13620531623140 78.960 > 127 128 Se 0.00000000000000 0.00000000000000 0.63620531623140 78.960 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.7641249 0.0000000 0.0000000 0.0000000 10.5165815 0.0000000 0.0000000 0.0000000 9.8635012 -------------------------- Born effective charges -------------------------- 1 Sr 2.8466897 0.2216355 -0.0611220 -0.3188375 2.7583554 -0.0233428 0.4442343 -0.2195558 2.6445698 2 Sr 2.6869981 0.5363775 0.0338977 -0.7665018 2.2686221 0.0333320 0.2446233 0.3850633 2.3741520 3 Sr 2.6465831 0.5308681 0.1635529 -0.8818468 2.3890061 -0.0785446 -0.2239188 -0.2580718 2.4316868 4 Sr 2.6869981 -0.5363775 -0.0338977 0.7665018 2.2686221 0.0333320 -0.2446233 0.3850633 2.3741520 5 Sr 2.6465831 -0.5308681 0.1635529 0.8818468 2.3890061 0.0785446 -0.2239188 0.2580718 2.4316868 6 Sr 2.6465831 0.5308681 -0.1635529 -0.8818468 2.3890061 0.0785446 0.2239188 0.2580718 2.4316868 7 Sr 2.6869981 -0.5363775 0.0338977 0.7665018 2.2686221 -0.0333320 0.2446233 -0.3850633 2.3741520 8 Sr 2.8179240 0.2310010 -0.0983365 -0.3276035 2.6504920 0.0210947 0.0776405 0.5166326 2.4073605 9 Sr 2.8466897 -0.2216355 0.0611220 0.3188375 2.7583554 -0.0233428 -0.4442343 -0.2195558 2.6445698 10 Sr 2.8466897 0.2216355 0.0611220 -0.3188375 2.7583554 0.0233428 -0.4442343 0.2195558 2.6445698 11 Sr 2.8466897 -0.2216355 -0.0611220 0.3188375 2.7583554 0.0233428 0.4442343 0.2195558 2.6445698 12 Sr 2.8179240 -0.2310010 -0.0983365 0.3276035 2.6504920 -0.0210947 0.0776405 -0.5166326 2.4073605 13 Sr 2.8179240 0.2310010 0.0983365 -0.3276035 2.6504920 -0.0210947 -0.0776405 -0.5166326 2.4073605 14 Sr 2.6869981 0.5363775 -0.0338977 -0.7665018 2.2686221 -0.0333320 -0.2446233 -0.3850633 2.3741520 15 Sr 2.8179240 -0.2310010 0.0983365 0.3276035 2.6504920 0.0210947 -0.0776405 0.5166326 2.4073605 16 Sr 2.6465831 -0.5308681 -0.1635529 0.8818468 2.3890061 -0.0785446 0.2239188 -0.2580718 2.4316868 17 Sn 2.5476830 -0.2630323 -0.0133661 0.2862570 3.1585219 -0.1904359 0.3404866 -0.0965632 4.0575543 18 Sn 2.5476830 0.2630323 -0.0133661 -0.2862570 3.1585219 0.1904359 0.3404866 0.0965632 4.0575543 19 Sn 2.8807463 0.3730664 -0.0823206 1.2210007 5.3097678 -0.4122404 0.0116135 -0.4591278 4.0406012 20 Sn 2.8807463 -0.3730664 0.0823206 -1.2210007 5.3097678 -0.4122404 -0.0116135 -0.4591278 4.0406012 21 Sn 2.5476830 0.2630323 0.0133661 -0.2862570 3.1585219 -0.1904359 -0.3404866 -0.0965632 4.0575543 22 Sn 2.8807463 0.3730664 0.0823206 1.2210007 5.3097678 0.4122404 -0.0116135 0.4591278 4.0406012 23 Sn 2.8807463 -0.3730664 -0.0823206 -1.2210007 5.3097678 0.4122404 0.0116135 0.4591278 4.0406012 24 Sn 2.5476830 -0.2630323 0.0133661 0.2862570 3.1585219 0.1904359 -0.3404866 0.0965632 4.0575543 25 Se -1.5406330 -0.1466983 -0.1691022 -0.6754159 -2.5890808 0.4463088 -0.2358625 -0.0633405 -3.2527913 26 Se -1.6030734 -0.8477221 0.6095076 -0.9483493 0.1853727 -1.9803037 0.5833793 -1.4166710 -1.4990365 27 Se -1.6030734 0.8477221 0.6095076 0.9483493 0.1853727 1.9803037 0.5833793 1.4166710 -1.4990365 28 Se -1.7073553 -0.0359284 0.1240085 -0.1691345 -2.2992264 -0.1107450 0.3249662 -0.0778041 -2.1348773 29 Se -1.6441142 0.0055504 0.1181821 0.3203596 -2.2530666 0.1119033 -0.0843747 0.0153511 -1.8439658 30 Se -1.6773647 0.1656983 -0.0779612 0.5163909 -2.6019662 0.0396898 -0.1242385 0.0462700 -2.2099546 31 Se -1.6773647 -0.1656983 -0.0779612 -0.5163909 -2.6019662 -0.0396898 -0.1242385 -0.0462700 -2.2099546 32 Se -1.5406330 -0.1466983 0.1691022 -0.6754159 -2.5890808 -0.4463088 0.2358625 0.0633405 -3.2527913 33 Se -1.8461518 0.0394697 -0.3875809 0.0821686 -2.6909062 -0.7337284 -0.3503158 -0.8692468 -2.5683619 34 Se -1.7073553 0.0359284 0.1240085 0.1691345 -2.2992264 0.1107450 0.3249662 0.0778041 -2.1348773 35 Se -1.2489626 -0.3460618 -0.0000000 -0.2757079 -0.7914413 0.0000000 0.0000000 -0.0000000 1.3801956 36 Se -1.7212837 -0.3608264 -0.2999248 -0.4438045 -0.4373827 1.2655428 -0.3316627 1.0647286 -1.7966476 37 Se -1.3103474 -0.0288746 -0.0000000 0.0779287 -1.6794123 0.0000000 0.0000000 -0.0000000 1.0083050 38 Se -1.6030734 -0.8477221 -0.6095076 -0.9483493 0.1853727 1.9803037 -0.5833793 1.4166710 -1.4990365 39 Se -1.8929449 0.0908634 -0.2627760 0.8204467 -1.9691841 -0.0421313 -0.3150585 -0.0828143 -2.0239761 40 Se -1.3103474 0.0288746 -0.0000000 -0.0779287 -1.6794123 0.0000000 0.0000000 -0.0000000 1.0083050 41 Se -1.6358467 0.3569842 -0.0000000 0.4547417 -2.5016600 0.0000000 0.0000000 -0.0000000 -1.8888949 42 Se -1.8929449 -0.0908634 0.2627760 -0.8204467 -1.9691841 -0.0421313 0.3150585 -0.0828143 -2.0239761 43 Se -1.7212837 0.3608264 -0.2999248 0.4438045 -0.4373827 -1.2655428 -0.3316627 -1.0647286 -1.7966476 44 Se -1.8929449 0.0908634 0.2627760 0.8204467 -1.9691841 0.0421313 0.3150585 0.0828143 -2.0239761 45 Se -1.6441142 0.0055504 -0.1181821 0.3203596 -2.2530666 -0.1119033 0.0843747 -0.0153511 -1.8439658 46 Se -1.3922501 0.2108337 -0.0000000 0.5143280 -2.7861363 0.0000000 0.0000000 -0.0000000 -1.7522328 47 Se -1.7212837 0.3608264 0.2999248 0.4438045 -0.4373827 1.2655428 0.3316627 1.0647286 -1.7966476 48 Se -1.6441142 -0.0055504 -0.1181821 -0.3203596 -2.2530666 0.1119033 0.0843747 0.0153511 -1.8439658 49 Se -1.6441142 -0.0055504 0.1181821 -0.3203596 -2.2530666 -0.1119033 -0.0843747 -0.0153511 -1.8439658 50 Se -1.7073553 0.0359284 -0.1240085 0.1691345 -2.2992264 -0.1107450 -0.3249662 -0.0778041 -2.1348773 51 Se -1.7212837 -0.3608264 0.2999248 -0.4438045 -0.4373827 -1.2655428 0.3316627 -1.0647286 -1.7966476 52 Se -1.6030734 0.8477221 -0.6095076 0.9483493 0.1853727 -1.9803037 -0.5833793 -1.4166710 -1.4990365 53 Se -1.6773647 0.1656983 0.0779612 0.5163909 -2.6019662 -0.0396898 0.1242385 -0.0462700 -2.2099546 54 Se -1.8929449 -0.0908634 -0.2627760 -0.8204467 -1.9691841 0.0421313 -0.3150585 0.0828143 -2.0239761 55 Se -1.2489626 0.3460618 -0.0000000 0.2757079 -0.7914413 0.0000000 0.0000000 -0.0000000 1.3801956 56 Se -1.8461518 -0.0394697 0.3875809 -0.0821686 -2.6909062 -0.7337284 0.3503158 -0.8692468 -2.5683619 57 Se -1.7073553 -0.0359284 -0.1240085 -0.1691345 -2.2992264 0.1107450 -0.3249662 0.0778041 -2.1348773 58 Se -1.6358467 -0.3569842 -0.0000000 -0.4547417 -2.5016600 0.0000000 0.0000000 -0.0000000 -1.8888949 59 Se -1.5406330 0.1466983 0.1691022 0.6754159 -2.5890808 0.4463088 0.2358625 -0.0633405 -3.2527913 60 Se -1.8461518 -0.0394697 -0.3875809 -0.0821686 -2.6909062 0.7337284 -0.3503158 0.8692468 -2.5683619 61 Se -1.5406330 0.1466983 -0.1691022 0.6754159 -2.5890808 -0.4463088 -0.2358625 0.0633405 -3.2527913 62 Se -1.6773647 -0.1656983 0.0779612 -0.5163909 -2.6019662 0.0396898 0.1242385 0.0462700 -2.2099546 63 Se -1.8461518 0.0394697 0.3875809 0.0821686 -2.6909062 0.7337284 0.3503158 0.8692468 -2.5683619 64 Se -1.3922501 -0.2108337 -0.0000000 -0.5143280 -2.7861363 0.0000000 0.0000000 -0.0000000 -1.7522328 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 3 6 ] 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: 0.35, Number of G-points: 303, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/24) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 24 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 0.895 ( 0.000 0.000 0.000) 0.000 0.969 ( 0.000 0.000 0.000) 0.000 1.099 ( 0.000 0.000 0.000) 0.000 1.131 ( 0.000 0.000 0.000) 0.000 1.153 ( 0.000 0.000 0.000) 0.000 1.313 ( 0.000 0.000 0.000) 0.000 1.348 ( 0.000 0.000 0.000) 0.000 1.420 ( 0.000 0.000 0.000) 0.000 1.491 ( 0.000 0.000 0.000) 0.000 1.537 ( 0.000 0.000 0.000) 0.000 1.559 ( 0.000 0.000 0.000) 0.000 1.566 ( 0.000 0.000 0.000) 0.000 1.569 ( 0.000 0.000 0.000) 0.000 1.600 ( 0.000 0.000 0.000) 0.000 1.622 ( 0.000 0.000 0.000) 0.000 1.658 ( 0.000 0.000 0.000) 0.000 1.696 ( 0.000 0.000 0.000) 0.000 1.717 ( 0.000 0.000 0.000) 0.000 1.742 ( 0.000 0.000 0.000) 0.000 1.759 ( 0.000 0.000 0.000) 0.000 1.848 ( 0.000 0.000 0.000) 0.000 1.873 ( 0.000 0.000 0.000) 0.000 1.876 ( 0.000 0.000 0.000) 0.000 1.879 ( 0.000 0.000 0.000) 0.000 1.938 ( 0.000 0.000 0.000) 0.000 1.950 ( 0.000 0.000 0.000) 0.000 1.967 ( 0.000 0.000 0.000) 0.000 1.999 ( 0.000 0.000 0.000) 0.000 2.086 ( 0.000 0.000 0.000) 0.000 2.098 ( 0.000 0.000 0.000) 0.000 2.103 ( 0.000 0.000 0.000) 0.000 2.107 ( 0.000 0.000 0.000) 0.000 2.115 ( 0.000 0.000 0.000) 0.000 2.159 ( 0.000 0.000 0.000) 0.000 2.168 ( 0.000 0.000 0.000) 0.000 2.181 ( 0.000 0.000 0.000) 0.000 2.224 ( 0.000 0.000 0.000) 0.000 2.226 ( 0.000 0.000 0.000) 0.000 2.260 ( 0.000 0.000 0.000) 0.000 2.267 ( 0.000 0.000 0.000) 0.000 2.295 ( 0.000 0.000 0.000) 0.000 2.306 ( 0.000 0.000 0.000) 0.000 2.309 ( 0.000 0.000 0.000) 0.000 2.323 ( 0.000 0.000 0.000) 0.000 2.337 ( 0.000 0.000 0.000) 0.000 2.340 ( 0.000 0.000 0.000) 0.000 2.416 ( 0.000 0.000 0.000) 0.000 2.444 ( 0.000 0.000 0.000) 0.000 2.455 ( 0.000 0.000 0.000) 0.000 2.456 ( 0.000 0.000 0.000) 0.000 2.524 ( 0.000 0.000 0.000) 0.000 2.529 ( 0.000 0.000 0.000) 0.000 2.556 ( 0.000 0.000 0.000) 0.000 2.566 ( 0.000 0.000 0.000) 0.000 2.625 ( 0.000 0.000 0.000) 0.000 2.662 ( 0.000 0.000 0.000) 0.000 2.705 ( 0.000 0.000 0.000) 0.000 2.724 ( 0.000 0.000 0.000) 0.000 2.731 ( 0.000 0.000 0.000) 0.000 2.740 ( 0.000 0.000 0.000) 0.000 2.748 ( 0.000 0.000 0.000) 0.000 2.773 ( 0.000 0.000 0.000) 0.000 2.817 ( 0.000 0.000 0.000) 0.000 2.832 ( 0.000 0.000 0.000) 0.000 2.868 ( 0.000 0.000 0.000) 0.000 2.873 ( 0.000 0.000 0.000) 0.000 2.893 ( 0.000 0.000 0.000) 0.000 2.948 ( 0.000 0.000 0.000) 0.000 2.987 ( 0.000 0.000 0.000) 0.000 2.995 ( 0.000 0.000 0.000) 0.000 3.004 ( 0.000 0.000 0.000) 0.000 3.025 ( 0.000 0.000 0.000) 0.000 3.043 ( 0.000 0.000 0.000) 0.000 3.095 ( 0.000 0.000 0.000) 0.000 3.134 ( 0.000 0.000 0.000) 0.000 3.140 ( 0.000 0.000 0.000) 0.000 3.155 ( 0.000 0.000 0.000) 0.000 3.168 ( 0.000 0.000 0.000) 0.000 3.186 ( 0.000 0.000 0.000) 0.000 3.266 ( 0.000 0.000 0.000) 0.000 3.283 ( 0.000 0.000 0.000) 0.000 3.289 ( 0.000 0.000 0.000) 0.000 3.306 ( 0.000 0.000 0.000) 0.000 3.332 ( 0.000 0.000 0.000) 0.000 3.342 ( 0.000 0.000 0.000) 0.000 3.351 ( 0.000 0.000 0.000) 0.000 3.389 ( 0.000 0.000 0.000) 0.000 3.448 ( 0.000 0.000 0.000) 0.000 3.450 ( 0.000 0.000 0.000) 0.000 3.466 ( 0.000 0.000 0.000) 0.000 3.492 ( 0.000 0.000 0.000) 0.000 3.522 ( 0.000 0.000 0.000) 0.000 3.568 ( 0.000 0.000 0.000) 0.000 3.599 ( 0.000 0.000 0.000) 0.000 3.607 ( 0.000 0.000 0.000) 0.000 3.642 ( 0.000 0.000 0.000) 0.000 3.678 ( 0.000 0.000 0.000) 0.000 3.712 ( 0.000 0.000 0.000) 0.000 3.715 ( 0.000 0.000 0.000) 0.000 3.744 ( 0.000 0.000 0.000) 0.000 3.753 ( 0.000 0.000 0.000) 0.000 3.758 ( 0.000 0.000 0.000) 0.000 3.812 ( 0.000 0.000 0.000) 0.000 3.816 ( 0.000 0.000 0.000) 0.000 3.826 ( 0.000 0.000 0.000) 0.000 3.836 ( 0.000 0.000 0.000) 0.000 3.855 ( 0.000 0.000 0.000) 0.000 3.900 ( 0.000 0.000 0.000) 0.000 3.942 ( 0.000 0.000 0.000) 0.000 3.957 ( 0.000 0.000 0.000) 0.000 3.963 ( 0.000 0.000 0.000) 0.000 3.970 ( 0.000 0.000 0.000) 0.000 3.995 ( 0.000 0.000 0.000) 0.000 4.049 ( 0.000 0.000 0.000) 0.000 4.058 ( 0.000 0.000 0.000) 0.000 4.060 ( 0.000 0.000 0.000) 0.000 4.089 ( 0.000 0.000 0.000) 0.000 4.091 ( 0.000 0.000 0.000) 0.000 4.106 ( 0.000 0.000 0.000) 0.000 4.106 ( 0.000 0.000 0.000) 0.000 4.115 ( 0.000 0.000 0.000) 0.000 4.135 ( 0.000 0.000 0.000) 0.000 4.140 ( 0.000 0.000 0.000) 0.000 4.199 ( 0.000 0.000 0.000) 0.000 4.237 ( 0.000 0.000 0.000) 0.000 4.249 ( 0.000 0.000 0.000) 0.000 4.267 ( 0.000 0.000 0.000) 0.000 4.306 ( 0.000 0.000 0.000) 0.000 4.308 ( 0.000 0.000 0.000) 0.000 4.312 ( 0.000 0.000 0.000) 0.000 4.343 ( 0.000 0.000 0.000) 0.000 4.382 ( 0.000 0.000 0.000) 0.000 4.412 ( 0.000 0.000 0.000) 0.000 4.435 ( 0.000 0.000 0.000) 0.000 4.452 ( 0.000 0.000 0.000) 0.000 4.456 ( 0.000 0.000 0.000) 0.000 4.461 ( 0.000 0.000 0.000) 0.000 4.498 ( 0.000 0.000 0.000) 0.000 4.500 ( 0.000 0.000 0.000) 0.000 4.521 ( 0.000 0.000 0.000) 0.000 4.557 ( 0.000 0.000 0.000) 0.000 4.622 ( 0.000 0.000 0.000) 0.000 4.624 ( 0.000 0.000 0.000) 0.000 4.654 ( 0.000 0.000 0.000) 0.000 4.698 ( 0.000 0.000 0.000) 0.000 4.759 ( 0.000 0.000 0.000) 0.000 4.790 ( 0.000 0.000 0.000) 0.000 4.811 ( 0.000 0.000 0.000) 0.000 4.828 ( 0.000 0.000 0.000) 0.000 4.899 ( 0.000 0.000 0.000) 0.000 4.920 ( 0.000 0.000 0.000) 0.000 4.949 ( 0.000 0.000 0.000) 0.000 5.027 ( 0.000 0.000 0.000) 0.000 5.268 ( 0.000 0.000 0.000) 0.000 5.278 ( 0.000 0.000 0.000) 0.000 5.281 ( 0.000 0.000 0.000) 0.000 5.368 ( 0.000 0.000 0.000) 0.000 5.414 ( 0.000 0.000 0.000) 0.000 5.438 ( 0.000 0.000 0.000) 0.000 5.494 ( 0.000 0.000 0.000) 0.000 5.511 ( 0.000 0.000 0.000) 0.000 5.559 ( 0.000 0.000 0.000) 0.000 5.569 ( 0.000 0.000 0.000) 0.000 5.586 ( 0.000 0.000 0.000) 0.000 5.613 ( 0.000 0.000 0.000) 0.000 5.784 ( 0.000 0.000 0.000) 0.000 5.862 ( 0.000 0.000 0.000) 0.000 5.898 ( 0.000 0.000 0.000) 0.000 5.900 ( 0.000 0.000 0.000) 0.000 5.932 ( 0.000 0.000 0.000) 0.000 5.946 ( 0.000 0.000 0.000) 0.000 6.015 ( 0.000 0.000 0.000) 0.000 6.073 ( 0.000 0.000 0.000) 0.000 6.194 ( 0.000 0.000 0.000) 0.000 6.213 ( 0.000 0.000 0.000) 0.000 6.225 ( 0.000 0.000 0.000) 0.000 6.342 ( 0.000 0.000 0.000) 0.000 6.797 ( 0.000 0.000 0.000) 0.000 6.806 ( 0.000 0.000 0.000) 0.000 6.860 ( 0.000 0.000 0.000) 0.000 6.880 ( 0.000 0.000 0.000) 0.000 7.169 ( 0.000 0.000 0.000) 0.000 7.207 ( 0.000 0.000 0.000) 0.000 7.213 ( 0.000 0.000 0.000) 0.000 7.236 ( 0.000 0.000 0.000) 0.000 7.254 ( 0.000 0.000 0.000) 0.000 7.302 ( 0.000 0.000 0.000) 0.000 7.329 ( 0.000 0.000 0.000) 0.000 7.370 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/24) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.399 ( 19.529 0.000 0.000) 19.529 0.439 ( 19.861 0.000 0.000) 19.861 0.760 ( 34.339 0.000 0.000) 34.339 0.969 ( -1.222 0.000 0.000) 1.222 0.972 ( 5.316 0.000 0.000) 5.316 1.082 ( -4.890 0.000 0.000) 4.890 1.184 ( 0.401 0.000 0.000) 0.401 1.200 ( -4.954 0.000 0.000) 4.954 1.207 ( 5.135 0.000 0.000) 5.135 1.289 ( -7.916 0.000 0.000) 7.916 1.322 ( -2.498 0.000 0.000) 2.498 1.437 ( 1.203 0.000 0.000) 1.203 1.455 ( -2.254 0.000 0.000) 2.254 1.498 ( -8.451 0.000 0.000) 8.451 1.525 ( -2.581 0.000 0.000) 2.581 1.584 ( 0.485 0.000 0.000) 0.485 1.622 ( -1.077 0.000 0.000) 1.077 1.644 ( -0.532 0.000 0.000) 0.532 1.652 ( 1.299 0.000 0.000) 1.299 1.700 ( -1.262 0.000 0.000) 1.262 1.700 ( -1.259 0.000 0.000) 1.259 1.803 ( 7.017 0.000 0.000) 7.017 1.811 ( -3.214 0.000 0.000) 3.214 1.832 ( -1.322 0.000 0.000) 1.322 1.840 ( 1.291 0.000 0.000) 1.291 1.885 ( -2.351 0.000 0.000) 2.351 1.904 ( -1.889 0.000 0.000) 1.889 1.950 ( 2.027 0.000 0.000) 2.027 1.960 ( 0.187 0.000 0.000) 0.187 1.969 ( 1.249 0.000 0.000) 1.249 1.988 ( 0.668 0.000 0.000) 0.668 2.023 ( 1.451 0.000 0.000) 1.451 2.086 ( 0.944 0.000 0.000) 0.944 2.089 ( -2.000 0.000 0.000) 2.000 2.133 ( -0.818 0.000 0.000) 0.818 2.156 ( 2.064 0.000 0.000) 2.064 2.160 ( -4.928 0.000 0.000) 4.928 2.160 ( -2.226 0.000 0.000) 2.226 2.197 ( -4.780 0.000 0.000) 4.780 2.202 ( 0.320 0.000 0.000) 0.320 2.221 ( -0.674 0.000 0.000) 0.674 2.229 ( -1.593 0.000 0.000) 1.593 2.255 ( 0.540 0.000 0.000) 0.540 2.268 ( -4.186 0.000 0.000) 4.186 2.272 ( 1.887 0.000 0.000) 1.887 2.312 ( -1.173 0.000 0.000) 1.173 2.344 ( 5.414 0.000 0.000) 5.414 2.358 ( -3.831 0.000 0.000) 3.831 2.368 ( -2.726 0.000 0.000) 2.726 2.412 ( -2.933 0.000 0.000) 2.933 2.446 ( 1.743 0.000 0.000) 1.743 2.450 ( 5.063 0.000 0.000) 5.063 2.473 ( 2.897 0.000 0.000) 2.897 2.502 ( 0.679 0.000 0.000) 0.679 2.510 ( 1.589 0.000 0.000) 1.589 2.564 ( -0.150 0.000 0.000) 0.150 2.610 ( 2.980 0.000 0.000) 2.980 2.619 ( -0.566 0.000 0.000) 0.566 2.665 ( 4.778 0.000 0.000) 4.778 2.680 ( -0.387 0.000 0.000) 0.387 2.700 ( -0.792 0.000 0.000) 0.792 2.748 ( 0.032 0.000 0.000) 0.032 2.750 ( 0.011 0.000 0.000) 0.011 2.776 ( -2.019 0.000 0.000) 2.019 2.788 ( -0.118 0.000 0.000) 0.118 2.802 ( -3.237 0.000 0.000) 3.237 2.806 ( 2.675 0.000 0.000) 2.675 2.827 ( -5.835 0.000 0.000) 5.835 2.876 ( -0.899 0.000 0.000) 0.899 2.876 ( -2.591 0.000 0.000) 2.591 2.932 ( -4.986 0.000 0.000) 4.986 2.963 ( 0.623 0.000 0.000) 0.623 2.991 ( 0.910 0.000 0.000) 0.910 2.999 ( -4.857 0.000 0.000) 4.857 3.000 ( 2.529 0.000 0.000) 2.529 3.044 ( -4.979 0.000 0.000) 4.979 3.045 ( -1.212 0.000 0.000) 1.212 3.075 ( -1.957 0.000 0.000) 1.957 3.109 ( -1.439 0.000 0.000) 1.439 3.132 ( 1.044 0.000 0.000) 1.044 3.162 ( 2.554 0.000 0.000) 2.554 3.200 ( -0.401 0.000 0.000) 0.401 3.247 ( -0.536 0.000 0.000) 0.536 3.294 ( -0.345 0.000 0.000) 0.345 3.314 ( 1.354 0.000 0.000) 1.354 3.325 ( -0.743 0.000 0.000) 0.743 3.331 ( -0.522 0.000 0.000) 0.522 3.356 ( 2.099 0.000 0.000) 2.099 3.386 ( 1.849 0.000 0.000) 1.849 3.418 ( 0.917 0.000 0.000) 0.917 3.444 ( -1.284 0.000 0.000) 1.284 3.463 ( -0.741 0.000 0.000) 0.741 3.474 ( 1.968 0.000 0.000) 1.968 3.498 ( 0.218 0.000 0.000) 0.218 3.547 ( -0.222 0.000 0.000) 0.222 3.562 ( 1.137 0.000 0.000) 1.137 3.586 ( -0.467 0.000 0.000) 0.467 3.632 ( 0.789 0.000 0.000) 0.789 3.659 ( 0.462 0.000 0.000) 0.462 3.674 ( -1.978 0.000 0.000) 1.978 3.684 ( 2.325 0.000 0.000) 2.325 3.710 ( 0.120 0.000 0.000) 0.120 3.755 ( 2.580 0.000 0.000) 2.580 3.773 ( 2.735 0.000 0.000) 2.735 3.773 ( 0.911 0.000 0.000) 0.911 3.808 ( 0.335 0.000 0.000) 0.335 3.830 ( -0.411 0.000 0.000) 0.411 3.834 ( -0.669 0.000 0.000) 0.669 3.863 ( 1.800 0.000 0.000) 1.800 3.882 ( 0.867 0.000 0.000) 0.867 3.913 ( -0.509 0.000 0.000) 0.509 3.936 ( -1.688 0.000 0.000) 1.688 3.948 ( 0.491 0.000 0.000) 0.491 3.973 ( -1.349 0.000 0.000) 1.349 3.988 ( 1.870 0.000 0.000) 1.870 4.027 ( -1.821 0.000 0.000) 1.821 4.041 ( 1.940 0.000 0.000) 1.940 4.050 ( -2.069 0.000 0.000) 2.069 4.069 ( 1.176 0.000 0.000) 1.176 4.071 ( -1.219 0.000 0.000) 1.219 4.073 ( -0.912 0.000 0.000) 0.912 4.117 ( 0.271 0.000 0.000) 0.271 4.130 ( 1.395 0.000 0.000) 1.395 4.144 ( 0.365 0.000 0.000) 0.365 4.181 ( 6.018 0.000 0.000) 6.018 4.209 ( 0.409 0.000 0.000) 0.409 4.230 ( 0.057 0.000 0.000) 0.057 4.254 ( 1.041 0.000 0.000) 1.041 4.272 ( -0.783 0.000 0.000) 0.783 4.276 ( -0.613 0.000 0.000) 0.613 4.285 ( 0.248 0.000 0.000) 0.248 4.326 ( 0.237 0.000 0.000) 0.237 4.341 ( -0.100 0.000 0.000) 0.100 4.363 ( -1.746 0.000 0.000) 1.746 4.386 ( -0.112 0.000 0.000) 0.112 4.426 ( -1.148 0.000 0.000) 1.148 4.439 ( -0.456 0.000 0.000) 0.456 4.448 ( -0.563 0.000 0.000) 0.563 4.489 ( -0.261 0.000 0.000) 0.261 4.497 ( 0.985 0.000 0.000) 0.985 4.506 ( -0.243 0.000 0.000) 0.243 4.523 ( 0.421 0.000 0.000) 0.421 4.534 ( 0.052 0.000 0.000) 0.052 4.619 ( 0.225 0.000 0.000) 0.225 4.623 ( 0.193 0.000 0.000) 0.193 4.651 ( 0.656 0.000 0.000) 0.656 4.683 ( -0.773 0.000 0.000) 0.773 4.738 ( 0.751 0.000 0.000) 0.751 4.751 ( -1.480 0.000 0.000) 1.480 4.791 ( 0.237 0.000 0.000) 0.237 4.843 ( 0.781 0.000 0.000) 0.781 4.868 ( -0.648 0.000 0.000) 0.648 4.909 ( 0.970 0.000 0.000) 0.970 4.933 ( 1.430 0.000 0.000) 1.430 4.957 ( -0.182 0.000 0.000) 0.182 5.016 ( -1.816 0.000 0.000) 1.816 5.265 ( -0.398 0.000 0.000) 0.398 5.276 ( -0.452 0.000 0.000) 0.452 5.279 ( 0.583 0.000 0.000) 0.583 5.343 ( -2.115 0.000 0.000) 2.115 5.427 ( 1.041 0.000 0.000) 1.041 5.449 ( 0.668 0.000 0.000) 0.668 5.486 ( -0.551 0.000 0.000) 0.551 5.498 ( -0.915 0.000 0.000) 0.915 5.564 ( 0.387 0.000 0.000) 0.387 5.572 ( 0.171 0.000 0.000) 0.171 5.599 ( 0.982 0.000 0.000) 0.982 5.617 ( 0.277 0.000 0.000) 0.277 5.804 ( 1.686 0.000 0.000) 1.686 5.877 ( 0.276 0.000 0.000) 0.276 5.880 ( -1.322 0.000 0.000) 1.322 5.898 ( -0.458 0.000 0.000) 0.458 5.927 ( -0.285 0.000 0.000) 0.285 5.939 ( -0.610 0.000 0.000) 0.610 6.020 ( 0.527 0.000 0.000) 0.527 6.067 ( -1.411 0.000 0.000) 1.411 6.191 ( 0.067 0.000 0.000) 0.067 6.211 ( -0.267 0.000 0.000) 0.267 6.242 ( 0.657 0.000 0.000) 0.657 6.310 ( -2.567 0.000 0.000) 2.567 6.800 ( 0.232 0.000 0.000) 0.232 6.813 ( -0.322 0.000 0.000) 0.322 6.859 ( 0.072 0.000 0.000) 0.072 6.876 ( -0.387 0.000 0.000) 0.387 7.175 ( 0.518 0.000 0.000) 0.518 7.201 ( -0.498 0.000 0.000) 0.498 7.218 ( 0.436 0.000 0.000) 0.436 7.247 ( -0.584 0.000 0.000) 0.584 7.249 ( 1.069 0.000 0.000) 1.069 7.291 ( -0.788 0.000 0.000) 0.788 7.397 ( 2.110 0.000 0.000) 2.110 7.473 ( -1.136 0.000 0.000) 1.136 ======================= Grid point 2 (3/24) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( -16.009 0.000 0.000) 16.009 0.776 ( 16.009 0.000 0.000) 16.009 0.831 ( -17.412 0.000 0.000) 17.412 0.831 ( 17.412 0.000 0.000) 17.412 1.049 ( -2.491 0.000 0.000) 2.491 1.049 ( 2.491 0.000 0.000) 2.491 1.248 ( -4.817 0.000 0.000) 4.817 1.248 ( 4.817 0.000 0.000) 4.817 1.291 ( -10.388 0.000 0.000) 10.388 1.291 ( 10.388 0.000 0.000) 10.388 1.321 ( -1.899 0.000 0.000) 1.899 1.321 ( 1.899 0.000 0.000) 1.899 1.468 ( -1.656 0.000 0.000) 1.656 1.468 ( 1.656 0.000 0.000) 1.656 1.583 ( -16.938 0.000 0.000) 16.938 1.583 ( 16.938 0.000 0.000) 16.938 1.604 ( -0.354 0.000 0.000) 0.354 1.604 ( 0.354 0.000 0.000) 0.354 1.683 ( -1.380 0.000 0.000) 1.380 1.683 ( 1.380 0.000 0.000) 1.380 1.713 ( -0.947 0.000 0.000) 0.947 1.713 ( 0.947 0.000 0.000) 0.947 1.735 ( -2.832 0.000 0.000) 2.832 1.735 ( 2.832 0.000 0.000) 2.832 1.828 ( -1.034 0.000 0.000) 1.034 1.828 ( 1.034 0.000 0.000) 1.034 1.932 ( -0.861 0.000 0.000) 0.861 1.932 ( 0.861 0.000 0.000) 0.861 1.988 ( -2.983 0.000 0.000) 2.983 1.988 ( 2.983 0.000 0.000) 2.983 2.021 ( -1.592 0.000 0.000) 1.592 2.021 ( 1.592 0.000 0.000) 1.592 2.075 ( -3.534 0.000 0.000) 3.534 2.075 ( 3.534 0.000 0.000) 3.534 2.102 ( -1.010 0.000 0.000) 1.010 2.102 ( 1.010 0.000 0.000) 1.010 2.148 ( -2.018 0.000 0.000) 2.018 2.148 ( 2.018 0.000 0.000) 2.018 2.183 ( -4.761 0.000 0.000) 4.761 2.183 ( 4.761 0.000 0.000) 4.761 2.202 ( -1.487 0.000 0.000) 1.487 2.202 ( 1.487 0.000 0.000) 1.487 2.246 ( -1.225 0.000 0.000) 1.225 2.246 ( 1.225 0.000 0.000) 1.225 2.325 ( -0.458 0.000 0.000) 0.458 2.325 ( 0.458 0.000 0.000) 0.458 2.341 ( -2.207 0.000 0.000) 2.207 2.341 ( 2.207 0.000 0.000) 2.207 2.397 ( -3.157 0.000 0.000) 3.157 2.397 ( 3.157 0.000 0.000) 3.157 2.485 ( -6.532 0.000 0.000) 6.532 2.485 ( 6.532 0.000 0.000) 6.532 2.509 ( -0.880 0.000 0.000) 0.880 2.509 ( 0.880 0.000 0.000) 0.880 2.574 ( -3.941 0.000 0.000) 3.941 2.574 ( 3.941 0.000 0.000) 3.941 2.647 ( -0.538 0.000 0.000) 0.538 2.647 ( 0.538 0.000 0.000) 0.538 2.655 ( -4.584 0.000 0.000) 4.584 2.655 ( 4.584 0.000 0.000) 4.584 2.746 ( -1.035 0.000 0.000) 1.035 2.746 ( 1.035 0.000 0.000) 1.035 2.753 ( -1.251 0.000 0.000) 1.251 2.753 ( 1.251 0.000 0.000) 1.251 2.758 ( -1.757 0.000 0.000) 1.757 2.758 ( 1.757 0.000 0.000) 1.757 2.801 ( -1.630 0.000 0.000) 1.630 2.801 ( 1.630 0.000 0.000) 1.630 2.838 ( -2.729 0.000 0.000) 2.729 2.838 ( 2.729 0.000 0.000) 2.729 2.894 ( -3.917 0.000 0.000) 3.917 2.894 ( 3.917 0.000 0.000) 3.917 2.934 ( -0.327 0.000 0.000) 0.327 2.934 ( 0.327 0.000 0.000) 0.327 3.017 ( -1.597 0.000 0.000) 1.597 3.017 ( 1.597 0.000 0.000) 1.597 3.092 ( -1.384 0.000 0.000) 1.384 3.092 ( 1.384 0.000 0.000) 1.384 3.130 ( -4.341 0.000 0.000) 4.341 3.130 ( 4.341 0.000 0.000) 4.341 3.197 ( -0.877 0.000 0.000) 0.877 3.197 ( 0.877 0.000 0.000) 0.877 3.264 ( -2.838 0.000 0.000) 2.838 3.264 ( 2.838 0.000 0.000) 2.838 3.294 ( -1.080 0.000 0.000) 1.080 3.294 ( 1.080 0.000 0.000) 1.080 3.363 ( -1.797 0.000 0.000) 1.797 3.363 ( 1.797 0.000 0.000) 1.797 3.423 ( -1.929 0.000 0.000) 1.929 3.423 ( 1.929 0.000 0.000) 1.929 3.447 ( -0.162 0.000 0.000) 0.162 3.447 ( 0.162 0.000 0.000) 0.162 3.474 ( -0.718 0.000 0.000) 0.718 3.474 ( 0.718 0.000 0.000) 0.718 3.571 ( -2.675 0.000 0.000) 2.675 3.571 ( 2.675 0.000 0.000) 2.675 3.579 ( -1.667 0.000 0.000) 1.667 3.579 ( 1.667 0.000 0.000) 1.667 3.703 ( -1.125 0.000 0.000) 1.125 3.703 ( 1.125 0.000 0.000) 1.125 3.724 ( -2.111 0.000 0.000) 2.111 3.724 ( 2.111 0.000 0.000) 2.111 3.763 ( -2.228 0.000 0.000) 2.228 3.763 ( 2.228 0.000 0.000) 2.228 3.819 ( -0.409 0.000 0.000) 0.409 3.819 ( 0.409 0.000 0.000) 0.409 3.847 ( -0.581 0.000 0.000) 0.581 3.847 ( 0.581 0.000 0.000) 0.581 3.867 ( -1.674 0.000 0.000) 1.674 3.867 ( 1.674 0.000 0.000) 1.674 3.913 ( -1.537 0.000 0.000) 1.537 3.913 ( 1.537 0.000 0.000) 1.537 3.960 ( -4.051 0.000 0.000) 4.051 3.960 ( 4.051 0.000 0.000) 4.051 3.987 ( -1.895 0.000 0.000) 1.895 3.987 ( 1.895 0.000 0.000) 1.895 4.037 ( -0.523 0.000 0.000) 0.523 4.037 ( 0.523 0.000 0.000) 0.523 4.065 ( -0.492 0.000 0.000) 0.492 4.065 ( 0.492 0.000 0.000) 0.492 4.105 ( -1.643 0.000 0.000) 1.643 4.105 ( 1.643 0.000 0.000) 1.643 4.143 ( -0.325 0.000 0.000) 0.325 4.143 ( 0.325 0.000 0.000) 0.325 4.229 ( -0.742 0.000 0.000) 0.742 4.229 ( 0.742 0.000 0.000) 0.742 4.235 ( -1.690 0.000 0.000) 1.690 4.235 ( 1.690 0.000 0.000) 1.690 4.281 ( -1.298 0.000 0.000) 1.298 4.281 ( 1.298 0.000 0.000) 1.298 4.319 ( -0.008 0.000 0.000) 0.008 4.319 ( 0.008 0.000 0.000) 0.008 4.352 ( -0.813 0.000 0.000) 0.813 4.352 ( 0.813 0.000 0.000) 0.813 4.402 ( -1.812 0.000 0.000) 1.812 4.402 ( 1.812 0.000 0.000) 1.812 4.438 ( -0.258 0.000 0.000) 0.258 4.438 ( 0.258 0.000 0.000) 0.258 4.475 ( -0.417 0.000 0.000) 0.417 4.475 ( 0.417 0.000 0.000) 0.417 4.523 ( -0.374 0.000 0.000) 0.374 4.523 ( 0.374 0.000 0.000) 0.374 4.582 ( -3.641 0.000 0.000) 3.641 4.582 ( 3.641 0.000 0.000) 3.641 4.627 ( -0.154 0.000 0.000) 0.154 4.627 ( 0.154 0.000 0.000) 0.154 4.714 ( -1.954 0.000 0.000) 1.954 4.714 ( 1.954 0.000 0.000) 1.954 4.771 ( -1.892 0.000 0.000) 1.892 4.771 ( 1.892 0.000 0.000) 1.892 4.857 ( -0.528 0.000 0.000) 0.528 4.857 ( 0.528 0.000 0.000) 0.528 4.938 ( -1.578 0.000 0.000) 1.578 4.938 ( 1.578 0.000 0.000) 1.578 4.973 ( -2.130 0.000 0.000) 2.130 4.973 ( 2.130 0.000 0.000) 2.130 5.265 ( -0.451 0.000 0.000) 0.451 5.265 ( 0.451 0.000 0.000) 0.451 5.301 ( -1.585 0.000 0.000) 1.585 5.301 ( 1.585 0.000 0.000) 1.585 5.448 ( -0.812 0.000 0.000) 0.812 5.448 ( 0.812 0.000 0.000) 0.812 5.483 ( -0.397 0.000 0.000) 0.397 5.483 ( 0.397 0.000 0.000) 0.397 5.571 ( -0.246 0.000 0.000) 0.246 5.571 ( 0.246 0.000 0.000) 0.246 5.616 ( -0.487 0.000 0.000) 0.487 5.616 ( 0.487 0.000 0.000) 0.487 5.845 ( -2.005 0.000 0.000) 2.005 5.845 ( 2.005 0.000 0.000) 2.005 5.886 ( -0.550 0.000 0.000) 0.550 5.886 ( 0.550 0.000 0.000) 0.550 5.927 ( -0.346 0.000 0.000) 0.346 5.927 ( 0.346 0.000 0.000) 0.346 6.038 ( -1.191 0.000 0.000) 1.191 6.038 ( 1.191 0.000 0.000) 1.191 6.200 ( -0.680 0.000 0.000) 0.680 6.200 ( 0.680 0.000 0.000) 0.680 6.263 ( -1.598 0.000 0.000) 1.598 6.263 ( 1.598 0.000 0.000) 1.598 6.806 ( -0.347 0.000 0.000) 0.347 6.806 ( 0.347 0.000 0.000) 0.347 6.866 ( -0.524 0.000 0.000) 0.524 6.866 ( 0.524 0.000 0.000) 0.524 7.188 ( -0.682 0.000 0.000) 0.682 7.188 ( 0.682 0.000 0.000) 0.682 7.232 ( -0.797 0.000 0.000) 0.797 7.232 ( 0.797 0.000 0.000) 0.797 7.272 ( -1.055 0.000 0.000) 1.055 7.272 ( 1.055 0.000 0.000) 1.055 7.441 ( -1.919 0.000 0.000) 1.919 7.441 ( 1.919 0.000 0.000) 1.919 ======================= Grid point 5 (4/24) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.409 ( 0.000 19.779 0.000) 19.779 0.477 ( 0.000 22.528 0.000) 22.528 0.653 ( 0.000 29.519 0.000) 29.519 0.786 ( 0.000 -16.686 0.000) 16.686 0.899 ( 0.000 -17.180 0.000) 17.180 0.988 ( 0.000 -0.226 0.000) 0.226 1.111 ( 0.000 -1.012 0.000) 1.012 1.256 ( 0.000 -12.709 0.000) 12.709 1.270 ( 0.000 4.099 0.000) 4.099 1.325 ( 0.000 -1.036 0.000) 1.036 1.372 ( 0.000 -0.983 0.000) 0.983 1.408 ( 0.000 -4.596 0.000) 4.596 1.489 ( 0.000 -3.761 0.000) 3.761 1.522 ( 0.000 -3.057 0.000) 3.057 1.594 ( 0.000 2.861 0.000) 2.861 1.601 ( 0.000 3.056 0.000) 3.056 1.630 ( 0.000 1.245 0.000) 1.245 1.652 ( 0.000 -2.254 0.000) 2.254 1.691 ( 0.000 1.346 0.000) 1.346 1.693 ( 0.000 4.193 0.000) 4.193 1.711 ( 0.000 -0.432 0.000) 0.432 1.735 ( 0.000 0.387 0.000) 0.387 1.790 ( 0.000 -1.170 0.000) 1.170 1.803 ( 0.000 -3.773 0.000) 3.773 1.842 ( 0.000 0.714 0.000) 0.714 1.847 ( 0.000 -1.519 0.000) 1.519 1.902 ( 0.000 2.619 0.000) 2.619 1.937 ( 0.000 -0.955 0.000) 0.955 1.942 ( 0.000 -0.807 0.000) 0.807 1.966 ( 0.000 -0.868 0.000) 0.868 2.032 ( 0.000 -1.315 0.000) 1.315 2.035 ( 0.000 0.424 0.000) 0.424 2.060 ( 0.000 1.939 0.000) 1.939 2.082 ( 0.000 -1.734 0.000) 1.734 2.111 ( 0.000 -1.829 0.000) 1.829 2.115 ( 0.000 -3.613 0.000) 3.613 2.139 ( 0.000 3.273 0.000) 3.273 2.164 ( 0.000 -0.663 0.000) 0.663 2.165 ( 0.000 -1.499 0.000) 1.499 2.202 ( 0.000 0.795 0.000) 0.795 2.213 ( 0.000 -0.969 0.000) 0.969 2.215 ( 0.000 -0.357 0.000) 0.357 2.272 ( 0.000 0.928 0.000) 0.928 2.293 ( 0.000 -0.544 0.000) 0.544 2.310 ( 0.000 1.153 0.000) 1.153 2.327 ( 0.000 0.326 0.000) 0.326 2.372 ( 0.000 2.190 0.000) 2.190 2.375 ( 0.000 -1.057 0.000) 1.057 2.423 ( 0.000 1.583 0.000) 1.583 2.463 ( 0.000 1.836 0.000) 1.836 2.480 ( 0.000 -1.266 0.000) 1.266 2.506 ( 0.000 9.056 0.000) 9.056 2.544 ( 0.000 -3.003 0.000) 3.003 2.556 ( 0.000 4.545 0.000) 4.545 2.575 ( 0.000 2.769 0.000) 2.769 2.599 ( 0.000 4.862 0.000) 4.862 2.626 ( 0.000 2.340 0.000) 2.340 2.642 ( 0.000 -3.616 0.000) 3.616 2.665 ( 0.000 -4.554 0.000) 4.554 2.696 ( 0.000 2.107 0.000) 2.107 2.698 ( 0.000 -1.076 0.000) 1.076 2.721 ( 0.000 -2.499 0.000) 2.499 2.740 ( 0.000 0.658 0.000) 0.658 2.763 ( 0.000 5.464 0.000) 5.464 2.782 ( 0.000 -2.480 0.000) 2.480 2.792 ( 0.000 -1.472 0.000) 1.472 2.808 ( 0.000 1.673 0.000) 1.673 2.841 ( 0.000 -2.925 0.000) 2.925 2.886 ( 0.000 -1.613 0.000) 1.613 2.890 ( 0.000 1.768 0.000) 1.768 2.900 ( 0.000 1.196 0.000) 1.196 2.945 ( 0.000 -3.234 0.000) 3.234 2.954 ( 0.000 1.510 0.000) 1.510 3.005 ( 0.000 -1.659 0.000) 1.659 3.015 ( 0.000 1.082 0.000) 1.082 3.023 ( 0.000 -2.130 0.000) 2.130 3.087 ( 0.000 -4.542 0.000) 4.542 3.125 ( 0.000 2.336 0.000) 2.336 3.135 ( 0.000 -5.644 0.000) 5.644 3.175 ( 0.000 -0.269 0.000) 0.269 3.238 ( 0.000 1.146 0.000) 1.146 3.242 ( 0.000 -2.171 0.000) 2.171 3.242 ( 0.000 3.507 0.000) 3.507 3.293 ( 0.000 4.381 0.000) 4.381 3.296 ( 0.000 -1.632 0.000) 1.632 3.338 ( 0.000 1.123 0.000) 1.123 3.343 ( 0.000 -0.171 0.000) 0.171 3.353 ( 0.000 -0.768 0.000) 0.768 3.381 ( 0.000 4.876 0.000) 4.876 3.417 ( 0.000 3.661 0.000) 3.661 3.439 ( 0.000 -3.532 0.000) 3.532 3.474 ( 0.000 3.591 0.000) 3.591 3.506 ( 0.000 1.703 0.000) 1.703 3.525 ( 0.000 -3.809 0.000) 3.809 3.547 ( 0.000 1.750 0.000) 1.750 3.589 ( 0.000 2.439 0.000) 2.439 3.600 ( 0.000 0.404 0.000) 0.404 3.606 ( 0.000 -6.856 0.000) 6.856 3.628 ( 0.000 -0.333 0.000) 0.333 3.676 ( 0.000 -1.446 0.000) 1.446 3.699 ( 0.000 -0.649 0.000) 0.649 3.718 ( 0.000 1.919 0.000) 1.919 3.721 ( 0.000 -4.923 0.000) 4.923 3.729 ( 0.000 0.361 0.000) 0.361 3.771 ( 0.000 0.310 0.000) 0.310 3.778 ( 0.000 0.165 0.000) 0.165 3.810 ( 0.000 1.300 0.000) 1.300 3.837 ( 0.000 0.375 0.000) 0.375 3.866 ( 0.000 2.788 0.000) 2.788 3.881 ( 0.000 -1.290 0.000) 1.290 3.916 ( 0.000 -2.454 0.000) 2.454 3.924 ( 0.000 1.605 0.000) 1.605 3.948 ( 0.000 -0.290 0.000) 0.290 3.971 ( 0.000 -2.416 0.000) 2.416 3.975 ( 0.000 1.071 0.000) 1.071 4.003 ( 0.000 -3.833 0.000) 3.833 4.036 ( 0.000 -0.292 0.000) 0.292 4.050 ( 0.000 2.329 0.000) 2.329 4.063 ( 0.000 -2.436 0.000) 2.436 4.069 ( 0.000 0.657 0.000) 0.657 4.100 ( 0.000 -0.554 0.000) 0.554 4.101 ( 0.000 -0.625 0.000) 0.625 4.130 ( 0.000 2.409 0.000) 2.409 4.151 ( 0.000 0.391 0.000) 0.391 4.191 ( 0.000 2.360 0.000) 2.360 4.196 ( 0.000 1.191 0.000) 1.191 4.224 ( 0.000 0.428 0.000) 0.428 4.224 ( 0.000 -0.991 0.000) 0.991 4.267 ( 0.000 -1.779 0.000) 1.779 4.269 ( 0.000 -2.667 0.000) 2.667 4.295 ( 0.000 2.913 0.000) 2.913 4.299 ( 0.000 1.197 0.000) 1.197 4.325 ( 0.000 0.618 0.000) 0.618 4.339 ( 0.000 -0.523 0.000) 0.523 4.388 ( 0.000 -0.862 0.000) 0.862 4.417 ( 0.000 -1.997 0.000) 1.997 4.429 ( 0.000 1.110 0.000) 1.110 4.462 ( 0.000 -1.806 0.000) 1.806 4.484 ( 0.000 1.239 0.000) 1.239 4.492 ( 0.000 2.030 0.000) 2.030 4.504 ( 0.000 0.043 0.000) 0.043 4.525 ( 0.000 -0.713 0.000) 0.713 4.585 ( 0.000 2.625 0.000) 2.625 4.598 ( 0.000 -0.059 0.000) 0.059 4.624 ( 0.000 -1.083 0.000) 1.083 4.628 ( 0.000 -1.103 0.000) 1.103 4.653 ( 0.000 -0.737 0.000) 0.737 4.662 ( 0.000 0.018 0.000) 0.018 4.770 ( 0.000 0.148 0.000) 0.148 4.774 ( 0.000 -0.557 0.000) 0.557 4.843 ( 0.000 2.083 0.000) 2.083 4.872 ( 0.000 1.163 0.000) 1.163 4.897 ( 0.000 1.118 0.000) 1.118 4.941 ( 0.000 -1.177 0.000) 1.177 5.008 ( 0.000 -0.395 0.000) 0.395 5.013 ( 0.000 -0.924 0.000) 0.924 5.268 ( 0.000 0.119 0.000) 0.119 5.274 ( 0.000 -0.447 0.000) 0.447 5.344 ( 0.000 0.956 0.000) 0.956 5.361 ( 0.000 -0.660 0.000) 0.660 5.441 ( 0.000 2.417 0.000) 2.417 5.447 ( 0.000 0.865 0.000) 0.865 5.475 ( 0.000 -1.792 0.000) 1.792 5.492 ( 0.000 -1.924 0.000) 1.924 5.569 ( 0.000 0.306 0.000) 0.306 5.571 ( 0.000 0.077 0.000) 0.077 5.591 ( 0.000 0.359 0.000) 0.359 5.599 ( 0.000 -0.737 0.000) 0.737 5.809 ( 0.000 1.928 0.000) 1.928 5.841 ( 0.000 -1.076 0.000) 1.076 5.893 ( 0.000 -0.362 0.000) 0.362 5.910 ( 0.000 -2.050 0.000) 2.050 6.001 ( 0.000 5.289 0.000) 5.289 6.043 ( 0.000 1.804 0.000) 1.804 6.069 ( 0.000 -0.606 0.000) 0.606 6.110 ( 0.000 -4.684 0.000) 4.684 6.205 ( 0.000 0.674 0.000) 0.674 6.218 ( 0.000 -0.560 0.000) 0.560 6.337 ( 0.000 0.405 0.000) 0.405 6.342 ( 0.000 -0.090 0.000) 0.090 6.819 ( 0.000 1.127 0.000) 1.127 6.830 ( 0.000 0.199 0.000) 0.199 6.855 ( 0.000 -0.306 0.000) 0.306 6.865 ( 0.000 -1.224 0.000) 1.224 7.175 ( 0.000 0.566 0.000) 0.566 7.191 ( 0.000 -0.884 0.000) 0.884 7.227 ( 0.000 0.663 0.000) 0.663 7.236 ( 0.000 -0.136 0.000) 0.136 7.259 ( 0.000 0.601 0.000) 0.601 7.280 ( 0.000 -1.317 0.000) 1.317 7.352 ( 0.000 1.454 0.000) 1.454 7.377 ( 0.000 -0.950 0.000) 0.950 ======================= Grid point 6 (5/24) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 12.562 13.757 0.000) 18.630 0.629 ( 12.588 15.775 0.000) 20.182 0.871 ( 6.573 -14.748 0.000) 16.146 0.940 ( 10.415 -4.648 0.000) 11.405 0.979 ( 12.167 6.060 0.000) 13.593 1.020 ( 5.132 -0.371 0.000) 5.145 1.075 ( -0.926 2.283 0.000) 2.463 1.183 ( -7.273 0.790 0.000) 7.315 1.245 ( -6.318 0.114 0.000) 6.319 1.281 ( -6.899 -0.583 0.000) 6.923 1.335 ( 2.276 0.080 0.000) 2.277 1.422 ( -0.865 -5.409 0.000) 5.477 1.447 ( -0.439 -0.005 0.000) 0.439 1.482 ( -4.911 -0.265 0.000) 4.918 1.526 ( -4.702 -1.126 0.000) 4.835 1.544 ( 4.378 -3.967 0.000) 5.908 1.614 ( -0.318 1.738 0.000) 1.767 1.650 ( -0.752 0.787 0.000) 1.088 1.668 ( -0.577 -1.499 0.000) 1.606 1.677 ( -1.813 0.049 0.000) 1.813 1.731 ( -1.010 1.694 0.000) 1.972 1.771 ( 0.415 -3.126 0.000) 3.153 1.803 ( 0.136 -0.038 0.000) 0.141 1.832 ( 1.679 -1.800 0.000) 2.461 1.839 ( -0.711 0.040 0.000) 0.712 1.871 ( 2.736 -1.400 0.000) 3.074 1.885 ( -2.432 0.265 0.000) 2.446 1.932 ( 0.174 0.229 0.000) 0.288 1.953 ( 0.626 -0.396 0.000) 0.741 1.975 ( 0.964 0.743 0.000) 1.217 2.023 ( -0.372 0.223 0.000) 0.433 2.041 ( -1.229 0.016 0.000) 1.230 2.055 ( 0.770 -0.039 0.000) 0.771 2.085 ( 0.668 -1.305 0.000) 1.466 2.109 ( 2.936 1.151 0.000) 3.154 2.114 ( 0.761 -1.393 0.000) 1.587 2.141 ( -0.804 0.755 0.000) 1.103 2.151 ( -1.198 -0.574 0.000) 1.328 2.186 ( -0.554 2.188 0.000) 2.257 2.205 ( -1.144 -0.572 0.000) 1.279 2.235 ( 3.361 -2.978 0.000) 4.490 2.244 ( 1.890 -0.340 0.000) 1.921 2.266 ( -0.046 1.744 0.000) 1.745 2.298 ( -1.860 3.074 0.000) 3.593 2.308 ( -0.045 0.965 0.000) 0.966 2.333 ( 0.137 1.405 0.000) 1.412 2.353 ( -3.992 -0.346 0.000) 4.006 2.392 ( -9.987 3.883 0.000) 10.715 2.395 ( -1.522 -0.225 0.000) 1.539 2.428 ( 1.203 3.441 0.000) 3.645 2.445 ( 2.294 1.840 0.000) 2.940 2.475 ( 0.311 5.812 0.000) 5.820 2.521 ( -2.873 1.272 0.000) 3.142 2.533 ( -4.724 -2.041 0.000) 5.146 2.560 ( -2.933 0.508 0.000) 2.976 2.573 ( 1.761 0.143 0.000) 1.767 2.606 ( -2.399 -1.588 0.000) 2.877 2.610 ( -5.615 -6.224 0.000) 8.383 2.651 ( 0.971 0.430 0.000) 1.062 2.678 ( 2.395 -1.621 0.000) 2.891 2.687 ( 3.083 -1.800 0.000) 3.570 2.708 ( -1.229 -0.600 0.000) 1.368 2.714 ( -2.562 -5.010 0.000) 5.626 2.733 ( 0.414 -1.575 0.000) 1.628 2.757 ( -0.569 1.686 0.000) 1.779 2.785 ( -0.993 -0.274 0.000) 1.030 2.821 ( 0.207 1.535 0.000) 1.549 2.850 ( -1.745 1.569 0.000) 2.347 2.896 ( 1.257 1.793 0.000) 2.190 2.911 ( 0.072 1.849 0.000) 1.850 2.924 ( -1.174 -0.098 0.000) 1.178 2.938 ( -0.470 0.418 0.000) 0.629 2.980 ( -1.691 -1.786 0.000) 2.460 2.985 ( 3.303 2.277 0.000) 4.012 2.994 ( -1.633 -0.579 0.000) 1.733 3.036 ( 2.680 -0.960 0.000) 2.847 3.070 ( -1.659 -0.823 0.000) 1.852 3.112 ( -2.022 3.597 0.000) 4.126 3.126 ( -0.708 0.753 0.000) 1.034 3.154 ( 2.208 1.762 0.000) 2.825 3.184 ( -2.001 -0.618 0.000) 2.095 3.215 ( -2.147 0.179 0.000) 2.154 3.228 ( 0.042 1.252 0.000) 1.252 3.297 ( 0.217 -1.511 0.000) 1.526 3.303 ( 0.535 -3.263 0.000) 3.307 3.313 ( 0.998 -1.732 0.000) 1.999 3.351 ( -3.061 1.054 0.000) 3.237 3.364 ( -1.483 -1.987 0.000) 2.479 3.395 ( 0.235 4.900 0.000) 4.906 3.448 ( 2.202 1.332 0.000) 2.573 3.453 ( 2.034 3.952 0.000) 4.445 3.486 ( 1.392 1.869 0.000) 2.331 3.510 ( -0.908 0.502 0.000) 1.038 3.532 ( -0.084 -0.463 0.000) 0.471 3.539 ( -0.861 1.012 0.000) 1.329 3.568 ( -1.506 1.013 0.000) 1.815 3.576 ( -2.248 -2.492 0.000) 3.356 3.591 ( -2.017 -3.195 0.000) 3.778 3.636 ( 0.118 -0.727 0.000) 0.736 3.652 ( 2.308 -0.093 0.000) 2.310 3.690 ( 1.753 0.068 0.000) 1.754 3.721 ( 1.994 -1.081 0.000) 2.269 3.735 ( 1.023 0.931 0.000) 1.383 3.762 ( 2.431 -2.436 0.000) 3.442 3.775 ( 0.275 0.664 0.000) 0.718 3.804 ( 1.097 0.078 0.000) 1.100 3.833 ( -0.607 1.506 0.000) 1.624 3.848 ( 0.985 1.163 0.000) 1.524 3.877 ( 1.143 -0.951 0.000) 1.487 3.885 ( -0.586 1.611 0.000) 1.714 3.926 ( -1.029 0.564 0.000) 1.173 3.930 ( -1.671 -1.660 0.000) 2.355 3.947 ( 1.106 -0.869 0.000) 1.407 3.968 ( -0.918 -0.021 0.000) 0.918 3.975 ( -0.435 -2.166 0.000) 2.209 3.986 ( 1.113 -3.083 0.000) 3.278 4.019 ( 0.083 2.337 0.000) 2.339 4.045 ( 0.388 0.128 0.000) 0.408 4.073 ( 0.171 -0.045 0.000) 0.177 4.087 ( 0.308 0.418 0.000) 0.519 4.105 ( -0.713 1.941 0.000) 2.068 4.120 ( 1.005 0.774 0.000) 1.268 4.137 ( 0.555 -0.542 0.000) 0.776 4.140 ( 0.785 0.409 0.000) 0.885 4.151 ( 1.105 -0.790 0.000) 1.358 4.195 ( 1.151 -2.585 0.000) 2.830 4.228 ( -0.967 0.125 0.000) 0.975 4.254 ( 0.133 0.180 0.000) 0.224 4.262 ( -0.309 -1.849 0.000) 1.875 4.280 ( -1.053 0.670 0.000) 1.248 4.309 ( 1.219 -1.511 0.000) 1.941 4.317 ( 1.145 1.760 0.000) 2.100 4.333 ( -1.495 -0.125 0.000) 1.500 4.362 ( 1.460 -0.329 0.000) 1.497 4.364 ( -0.602 0.734 0.000) 0.950 4.384 ( 0.183 -1.384 0.000) 1.396 4.464 ( 0.939 1.415 0.000) 1.699 4.480 ( 0.220 0.064 0.000) 0.229 4.487 ( -0.188 0.154 0.000) 0.243 4.498 ( -0.549 0.182 0.000) 0.578 4.510 ( 1.489 0.875 0.000) 1.727 4.527 ( 0.763 -0.841 0.000) 1.135 4.553 ( -1.255 2.015 0.000) 2.374 4.593 ( -0.927 -1.865 0.000) 2.083 4.624 ( -0.296 -0.765 0.000) 0.820 4.631 ( 0.583 -1.369 0.000) 1.488 4.651 ( 0.711 0.155 0.000) 0.728 4.668 ( 0.362 -1.635 0.000) 1.675 4.811 ( 2.740 2.112 0.000) 3.459 4.832 ( 2.560 -0.100 0.000) 2.562 4.842 ( 0.181 1.441 0.000) 1.452 4.876 ( 0.196 2.291 0.000) 2.300 4.889 ( -0.172 -1.116 0.000) 1.129 4.933 ( -0.749 -1.429 0.000) 1.613 4.990 ( -1.200 1.035 0.000) 1.584 5.005 ( -1.221 -0.801 0.000) 1.460 5.271 ( 0.014 0.036 0.000) 0.039 5.272 ( 0.116 -0.146 0.000) 0.187 5.308 ( -2.045 1.732 0.000) 2.680 5.334 ( -2.139 -0.818 0.000) 2.290 5.447 ( 0.461 1.810 0.000) 1.868 5.455 ( 0.472 0.605 0.000) 0.768 5.473 ( -0.010 -1.102 0.000) 1.102 5.486 ( -0.392 -1.326 0.000) 1.383 5.570 ( 0.150 0.460 0.000) 0.483 5.573 ( 0.126 0.015 0.000) 0.127 5.594 ( 0.394 -0.084 0.000) 0.403 5.602 ( 0.187 -0.905 0.000) 0.924 5.818 ( 0.789 1.453 0.000) 1.653 5.843 ( 0.056 -0.874 0.000) 0.876 5.888 ( -0.364 -0.453 0.000) 0.581 5.901 ( -0.778 -1.666 0.000) 1.838 5.996 ( -0.368 5.113 0.000) 5.126 6.038 ( -2.623 1.935 0.000) 3.259 6.044 ( -0.036 2.110 0.000) 2.111 6.095 ( -3.064 2.779 0.000) 4.137 6.130 ( -1.103 -2.501 0.000) 2.733 6.189 ( -2.330 -2.481 0.000) 3.403 6.278 ( -0.827 2.140 0.000) 2.294 6.306 ( -2.205 -0.603 0.000) 2.286 6.812 ( -0.095 0.985 0.000) 0.990 6.821 ( -0.395 0.383 0.000) 0.550 6.853 ( -0.091 -0.312 0.000) 0.325 6.863 ( -0.250 -1.037 0.000) 1.067 7.180 ( 0.376 0.434 0.000) 0.574 7.191 ( -0.003 -0.652 0.000) 0.652 7.227 ( 0.071 0.591 0.000) 0.595 7.238 ( -0.000 -0.477 0.000) 0.477 7.263 ( 0.396 0.909 0.000) 0.991 7.283 ( -0.246 -0.856 0.000) 0.891 7.397 ( 2.182 0.245 0.000) 2.195 7.422 ( 1.991 -2.526 0.000) 3.216 ======================= Grid point 7 (6/24) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.830 ( -11.469 4.704 0.000) 12.396 0.830 ( 11.469 4.704 0.000) 12.396 0.916 ( -12.954 7.028 0.000) 14.738 0.916 ( 12.954 7.028 0.000) 14.738 1.046 ( -3.255 -2.745 0.000) 4.258 1.046 ( 3.255 -2.745 0.000) 4.258 1.122 ( -5.939 -8.515 0.000) 10.381 1.122 ( 5.939 -8.515 0.000) 10.381 1.202 ( -5.536 -3.395 0.000) 6.494 1.202 ( 5.536 -3.395 0.000) 6.494 1.375 ( -5.153 2.896 0.000) 5.912 1.375 ( 5.153 2.896 0.000) 5.912 1.446 ( -2.343 -2.950 0.000) 3.767 1.446 ( 2.343 -2.950 0.000) 3.767 1.610 ( -0.795 1.328 0.000) 1.548 1.610 ( 0.795 1.328 0.000) 1.548 1.637 ( -7.755 1.015 0.000) 7.821 1.637 ( 7.755 1.015 0.000) 7.821 1.682 ( -8.001 0.994 0.000) 8.063 1.682 ( 8.001 0.994 0.000) 8.063 1.724 ( -4.188 1.124 0.000) 4.336 1.724 ( 4.188 1.124 0.000) 4.336 1.769 ( -3.003 2.988 0.000) 4.236 1.769 ( 3.003 2.988 0.000) 4.236 1.839 ( -2.000 2.005 0.000) 2.832 1.839 ( 2.000 2.005 0.000) 2.832 1.916 ( -1.723 -3.263 0.000) 3.691 1.916 ( 1.723 -3.263 0.000) 3.691 1.981 ( -1.980 -0.446 0.000) 2.029 1.981 ( 1.980 -0.446 0.000) 2.029 2.007 ( -2.377 -0.503 0.000) 2.430 2.007 ( 2.377 -0.503 0.000) 2.430 2.087 ( -2.518 0.564 0.000) 2.580 2.087 ( 2.518 0.564 0.000) 2.580 2.109 ( -0.939 -0.564 0.000) 1.096 2.109 ( 0.939 -0.564 0.000) 1.096 2.154 ( -2.022 -1.068 0.000) 2.287 2.154 ( 2.022 -1.068 0.000) 2.287 2.194 ( -2.102 2.709 0.000) 3.429 2.194 ( 2.102 2.709 0.000) 3.429 2.222 ( -4.067 1.208 0.000) 4.242 2.222 ( 4.067 1.208 0.000) 4.242 2.273 ( -0.464 -0.706 0.000) 0.845 2.273 ( 0.464 -0.706 0.000) 0.845 2.300 ( -0.304 -0.684 0.000) 0.749 2.300 ( 0.304 -0.684 0.000) 0.749 2.326 ( -5.217 -2.953 0.000) 5.995 2.326 ( 5.217 -2.953 0.000) 5.995 2.390 ( -2.454 1.786 0.000) 3.035 2.390 ( 2.454 1.786 0.000) 3.035 2.459 ( -1.897 1.788 0.000) 2.607 2.459 ( 1.897 1.788 0.000) 2.607 2.503 ( -0.779 0.950 0.000) 1.229 2.503 ( 0.779 0.950 0.000) 1.229 2.557 ( -3.443 -1.979 0.000) 3.971 2.557 ( 3.443 -1.979 0.000) 3.971 2.605 ( -3.720 -1.364 0.000) 3.962 2.605 ( 3.720 -1.364 0.000) 3.962 2.635 ( -3.411 -4.156 0.000) 5.376 2.635 ( 3.411 -4.156 0.000) 5.376 2.702 ( -0.524 -0.701 0.000) 0.875 2.702 ( 0.524 -0.701 0.000) 0.875 2.739 ( -1.346 -1.123 0.000) 1.753 2.739 ( 1.346 -1.123 0.000) 1.753 2.788 ( -0.821 0.327 0.000) 0.884 2.788 ( 0.821 0.327 0.000) 0.884 2.838 ( -3.508 2.852 0.000) 4.521 2.838 ( 3.508 2.852 0.000) 4.521 2.880 ( -3.764 -0.371 0.000) 3.783 2.880 ( 3.764 -0.371 0.000) 3.783 2.908 ( -0.602 0.360 0.000) 0.701 2.908 ( 0.602 0.360 0.000) 0.701 2.951 ( -1.593 2.189 0.000) 2.708 2.951 ( 1.593 2.189 0.000) 2.708 3.043 ( -1.482 0.109 0.000) 1.486 3.043 ( 1.482 0.109 0.000) 1.486 3.096 ( -1.604 0.525 0.000) 1.687 3.096 ( 1.604 0.525 0.000) 1.687 3.130 ( -1.026 1.894 0.000) 2.154 3.130 ( 1.026 1.894 0.000) 2.154 3.222 ( -0.504 2.132 0.000) 2.190 3.222 ( 0.504 2.132 0.000) 2.190 3.262 ( -2.641 0.033 0.000) 2.642 3.262 ( 2.641 0.033 0.000) 2.642 3.297 ( -1.215 2.178 0.000) 2.494 3.297 ( 1.215 2.178 0.000) 2.494 3.328 ( -0.939 -1.934 0.000) 2.150 3.328 ( 0.939 -1.934 0.000) 2.150 3.449 ( -3.199 -1.671 0.000) 3.610 3.449 ( 3.199 -1.671 0.000) 3.610 3.477 ( -1.619 0.307 0.000) 1.648 3.477 ( 1.619 0.307 0.000) 1.648 3.520 ( -1.886 0.659 0.000) 1.998 3.520 ( 1.886 0.659 0.000) 1.998 3.535 ( -1.743 1.643 0.000) 2.395 3.535 ( 1.743 1.643 0.000) 2.395 3.551 ( -0.880 -1.389 0.000) 1.644 3.551 ( 0.880 -1.389 0.000) 1.644 3.678 ( -3.331 -1.884 0.000) 3.827 3.678 ( 3.331 -1.884 0.000) 3.827 3.704 ( -1.875 -0.288 0.000) 1.897 3.704 ( 1.875 -0.288 0.000) 1.897 3.777 ( -2.923 0.294 0.000) 2.938 3.777 ( 2.923 0.294 0.000) 2.938 3.820 ( -0.766 0.589 0.000) 0.966 3.820 ( 0.766 0.589 0.000) 0.966 3.854 ( -2.018 -1.652 0.000) 2.607 3.854 ( 2.018 -1.652 0.000) 2.607 3.873 ( -2.417 0.579 0.000) 2.485 3.873 ( 2.417 0.579 0.000) 2.485 3.897 ( -1.083 -0.217 0.000) 1.104 3.897 ( 1.083 -0.217 0.000) 1.104 3.949 ( -1.285 0.806 0.000) 1.517 3.949 ( 1.285 0.806 0.000) 1.517 3.988 ( -1.320 -1.334 0.000) 1.877 3.988 ( 1.320 -1.334 0.000) 1.877 4.037 ( -0.816 0.237 0.000) 0.850 4.037 ( 0.816 0.237 0.000) 0.850 4.076 ( -0.920 0.120 0.000) 0.928 4.076 ( 0.920 0.120 0.000) 0.928 4.114 ( -0.984 0.479 0.000) 1.094 4.114 ( 0.984 0.479 0.000) 1.094 4.142 ( -1.004 1.960 0.000) 2.202 4.142 ( 1.004 1.960 0.000) 2.202 4.215 ( -2.037 -1.967 0.000) 2.832 4.215 ( 2.037 -1.967 0.000) 2.832 4.234 ( -1.842 -0.820 0.000) 2.016 4.234 ( 1.842 -0.820 0.000) 2.016 4.254 ( -1.813 -2.102 0.000) 2.776 4.254 ( 1.813 -2.102 0.000) 2.776 4.319 ( -0.150 0.065 0.000) 0.164 4.319 ( 0.150 0.065 0.000) 0.164 4.340 ( -1.105 0.490 0.000) 1.209 4.340 ( 1.105 0.490 0.000) 1.209 4.389 ( -0.535 0.370 0.000) 0.650 4.389 ( 0.535 0.370 0.000) 0.650 4.472 ( -0.376 0.718 0.000) 0.811 4.472 ( 0.376 0.718 0.000) 0.811 4.484 ( -0.557 0.521 0.000) 0.762 4.484 ( 0.557 0.521 0.000) 0.762 4.532 ( -0.443 1.021 0.000) 1.113 4.532 ( 0.443 1.021 0.000) 1.113 4.573 ( -1.771 -1.372 0.000) 2.240 4.573 ( 1.771 -1.372 0.000) 2.240 4.627 ( -0.291 -0.001 0.000) 0.291 4.627 ( 0.291 -0.001 0.000) 0.291 4.666 ( -0.496 -1.326 0.000) 1.415 4.666 ( 0.496 -1.326 0.000) 1.415 4.842 ( -0.794 3.582 0.000) 3.669 4.842 ( 0.794 3.582 0.000) 3.669 4.864 ( -1.114 0.660 0.000) 1.295 4.864 ( 1.114 0.660 0.000) 1.295 4.912 ( -1.380 -2.214 0.000) 2.608 4.912 ( 1.380 -2.214 0.000) 2.608 4.978 ( -0.700 0.217 0.000) 0.732 4.978 ( 0.700 0.217 0.000) 0.732 5.273 ( -0.378 0.528 0.000) 0.649 5.273 ( 0.378 0.528 0.000) 0.649 5.296 ( -1.069 -0.353 0.000) 1.125 5.296 ( 1.069 -0.353 0.000) 1.125 5.456 ( -0.309 0.636 0.000) 0.707 5.456 ( 0.309 0.636 0.000) 0.707 5.479 ( -0.380 -0.501 0.000) 0.629 5.479 ( 0.380 -0.501 0.000) 0.629 5.574 ( -0.104 0.240 0.000) 0.261 5.574 ( 0.104 0.240 0.000) 0.261 5.602 ( -0.230 -0.804 0.000) 0.837 5.602 ( 0.230 -0.804 0.000) 0.837 5.836 ( -0.748 0.196 0.000) 0.773 5.836 ( 0.748 0.196 0.000) 0.773 5.887 ( -0.395 -0.950 0.000) 1.029 5.887 ( 0.395 -0.950 0.000) 1.029 5.996 ( -0.771 4.778 0.000) 4.840 5.996 ( 0.771 4.778 0.000) 4.840 6.054 ( -0.951 1.939 0.000) 2.159 6.054 ( 0.951 1.939 0.000) 2.159 6.145 ( -1.581 -4.565 0.000) 4.830 6.145 ( 1.581 -4.565 0.000) 4.830 6.278 ( -0.602 0.667 0.000) 0.899 6.278 ( 0.602 0.667 0.000) 0.899 6.815 ( -0.267 0.651 0.000) 0.704 6.815 ( 0.267 0.651 0.000) 0.704 6.856 ( -0.321 -0.726 0.000) 0.794 6.856 ( 0.321 -0.726 0.000) 0.794 7.188 ( -0.333 -0.019 0.000) 0.334 7.188 ( 0.333 -0.019 0.000) 0.334 7.233 ( -0.392 0.037 0.000) 0.394 7.233 ( 0.392 0.037 0.000) 0.394 7.274 ( -0.550 0.103 0.000) 0.559 7.274 ( 0.550 0.103 0.000) 0.559 7.430 ( -0.837 -0.659 0.000) 1.065 7.430 ( 0.837 -0.659 0.000) 1.065 ======================= Grid point 15 (7/24) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.390 ( 0.000 0.000 19.732) 19.732 0.439 ( 0.000 0.000 20.585) 20.585 0.612 ( 0.000 0.000 28.720) 28.720 0.884 ( 0.000 0.000 -0.528) 0.528 0.970 ( 0.000 0.000 0.199) 0.199 1.103 ( 0.000 0.000 0.079) 0.079 1.157 ( 0.000 0.000 3.627) 3.627 1.168 ( 0.000 0.000 1.438) 1.438 1.330 ( 0.000 0.000 0.883) 0.883 1.355 ( 0.000 0.000 -6.849) 6.849 1.367 ( 0.000 0.000 -3.182) 3.182 1.477 ( 0.000 0.000 0.514) 0.514 1.484 ( 0.000 0.000 -0.395) 0.395 1.569 ( 0.000 0.000 -3.958) 3.958 1.587 ( 0.000 0.000 1.135) 1.135 1.611 ( 0.000 0.000 2.622) 2.622 1.634 ( 0.000 0.000 3.385) 3.385 1.647 ( 0.000 0.000 2.226) 2.226 1.675 ( 0.000 0.000 -0.335) 0.335 1.686 ( 0.000 0.000 -0.805) 0.805 1.723 ( 0.000 0.000 0.197) 0.197 1.741 ( 0.000 0.000 1.505) 1.505 1.789 ( 0.000 0.000 3.699) 3.699 1.840 ( 0.000 0.000 -2.993) 2.993 1.844 ( 0.000 0.000 -3.960) 3.960 1.868 ( 0.000 0.000 -6.829) 6.829 1.883 ( 0.000 0.000 -2.766) 2.766 1.901 ( 0.000 0.000 4.733) 4.733 1.914 ( 0.000 0.000 0.598) 0.598 1.976 ( 0.000 0.000 -0.654) 0.654 1.996 ( 0.000 0.000 3.106) 3.106 2.071 ( 0.000 0.000 -2.077) 2.077 2.084 ( 0.000 0.000 -2.758) 2.758 2.138 ( 0.000 0.000 0.515) 0.515 2.142 ( 0.000 0.000 1.085) 1.085 2.147 ( 0.000 0.000 -0.281) 0.281 2.158 ( 0.000 0.000 -0.707) 0.707 2.161 ( 0.000 0.000 3.187) 3.187 2.166 ( 0.000 0.000 -3.918) 3.918 2.180 ( 0.000 0.000 -0.861) 0.861 2.194 ( 0.000 0.000 -1.625) 1.625 2.245 ( 0.000 0.000 -2.540) 2.540 2.254 ( 0.000 0.000 -0.308) 0.308 2.281 ( 0.000 0.000 4.254) 4.254 2.322 ( 0.000 0.000 -2.475) 2.475 2.327 ( 0.000 0.000 0.836) 0.836 2.351 ( 0.000 0.000 -1.212) 1.212 2.354 ( 0.000 0.000 0.403) 0.403 2.373 ( 0.000 0.000 1.264) 1.264 2.411 ( 0.000 0.000 -4.369) 4.369 2.436 ( 0.000 0.000 -0.383) 0.383 2.445 ( 0.000 0.000 0.831) 0.831 2.525 ( 0.000 0.000 0.916) 0.916 2.528 ( 0.000 0.000 -0.053) 0.053 2.554 ( 0.000 0.000 1.529) 1.529 2.557 ( 0.000 0.000 -1.388) 1.388 2.590 ( 0.000 0.000 4.370) 4.370 2.596 ( 0.000 0.000 1.388) 1.388 2.639 ( 0.000 0.000 2.144) 2.144 2.678 ( 0.000 0.000 0.813) 0.813 2.691 ( 0.000 0.000 -1.135) 1.135 2.724 ( 0.000 0.000 -1.744) 1.744 2.755 ( 0.000 0.000 -0.593) 0.593 2.783 ( 0.000 0.000 1.688) 1.688 2.813 ( 0.000 0.000 3.009) 3.009 2.813 ( 0.000 0.000 -1.038) 1.038 2.848 ( 0.000 0.000 -4.924) 4.924 2.877 ( 0.000 0.000 4.986) 4.986 2.910 ( 0.000 0.000 -2.377) 2.377 2.933 ( 0.000 0.000 0.849) 0.849 2.946 ( 0.000 0.000 -3.206) 3.206 2.956 ( 0.000 0.000 8.295) 8.295 3.007 ( 0.000 0.000 -1.013) 1.013 3.014 ( 0.000 0.000 -0.991) 0.991 3.041 ( 0.000 0.000 2.504) 2.504 3.073 ( 0.000 0.000 2.140) 2.140 3.106 ( 0.000 0.000 -3.209) 3.209 3.111 ( 0.000 0.000 4.542) 4.542 3.161 ( 0.000 0.000 2.489) 2.489 3.180 ( 0.000 0.000 2.968) 2.968 3.203 ( 0.000 0.000 0.075) 0.075 3.216 ( 0.000 0.000 0.390) 0.390 3.235 ( 0.000 0.000 1.325) 1.325 3.275 ( 0.000 0.000 -2.378) 2.378 3.301 ( 0.000 0.000 7.144) 7.144 3.322 ( 0.000 0.000 3.989) 3.989 3.343 ( 0.000 0.000 -0.925) 0.925 3.357 ( 0.000 0.000 -2.461) 2.461 3.405 ( 0.000 0.000 3.975) 3.975 3.428 ( 0.000 0.000 3.112) 3.112 3.447 ( 0.000 0.000 -1.453) 1.453 3.493 ( 0.000 0.000 2.901) 2.901 3.514 ( 0.000 0.000 -0.743) 0.743 3.514 ( 0.000 0.000 3.077) 3.077 3.558 ( 0.000 0.000 -2.419) 2.419 3.573 ( 0.000 0.000 7.832) 7.832 3.594 ( 0.000 0.000 2.694) 2.694 3.623 ( 0.000 0.000 -1.002) 1.002 3.648 ( 0.000 0.000 0.870) 0.870 3.683 ( 0.000 0.000 -1.171) 1.171 3.696 ( 0.000 0.000 -1.580) 1.580 3.702 ( 0.000 0.000 -4.993) 4.993 3.730 ( 0.000 0.000 -1.407) 1.407 3.750 ( 0.000 0.000 0.794) 0.794 3.779 ( 0.000 0.000 -5.005) 5.005 3.781 ( 0.000 0.000 -0.855) 0.855 3.797 ( 0.000 0.000 -1.994) 1.994 3.813 ( 0.000 0.000 1.654) 1.654 3.839 ( 0.000 0.000 -0.614) 0.614 3.854 ( 0.000 0.000 0.990) 0.990 3.881 ( 0.000 0.000 1.152) 1.152 3.901 ( 0.000 0.000 -2.079) 2.079 3.922 ( 0.000 0.000 -0.251) 0.251 3.932 ( 0.000 0.000 -1.650) 1.650 3.965 ( 0.000 0.000 -4.006) 4.006 4.033 ( 0.000 0.000 -0.497) 0.497 4.044 ( 0.000 0.000 0.407) 0.407 4.052 ( 0.000 0.000 0.441) 0.441 4.072 ( 0.000 0.000 -0.085) 0.085 4.079 ( 0.000 0.000 -2.554) 2.554 4.096 ( 0.000 0.000 -0.730) 0.730 4.108 ( 0.000 0.000 1.182) 1.182 4.123 ( 0.000 0.000 0.165) 0.165 4.131 ( 0.000 0.000 -0.844) 0.844 4.136 ( 0.000 0.000 0.344) 0.344 4.148 ( 0.000 0.000 -0.873) 0.873 4.188 ( 0.000 0.000 -0.412) 0.412 4.214 ( 0.000 0.000 -4.153) 4.153 4.247 ( 0.000 0.000 -2.076) 2.076 4.250 ( 0.000 0.000 0.829) 0.829 4.291 ( 0.000 0.000 -0.516) 0.516 4.297 ( 0.000 0.000 -1.261) 1.261 4.345 ( 0.000 0.000 -1.332) 1.332 4.402 ( 0.000 0.000 1.540) 1.540 4.409 ( 0.000 0.000 -0.920) 0.920 4.416 ( 0.000 0.000 -1.349) 1.349 4.428 ( 0.000 0.000 -2.507) 2.507 4.442 ( 0.000 0.000 -1.525) 1.525 4.457 ( 0.000 0.000 -1.810) 1.810 4.477 ( 0.000 0.000 -0.401) 0.401 4.486 ( 0.000 0.000 -2.013) 2.013 4.529 ( 0.000 0.000 -0.342) 0.342 4.559 ( 0.000 0.000 4.332) 4.332 4.572 ( 0.000 0.000 1.367) 1.367 4.606 ( 0.000 0.000 -1.796) 1.796 4.639 ( 0.000 0.000 -1.155) 1.155 4.690 ( 0.000 0.000 -0.520) 0.520 4.721 ( 0.000 0.000 0.711) 0.711 4.755 ( 0.000 0.000 -0.289) 0.289 4.809 ( 0.000 0.000 -0.149) 0.149 4.826 ( 0.000 0.000 -0.277) 0.277 4.877 ( 0.000 0.000 -2.194) 2.194 4.907 ( 0.000 0.000 -0.926) 0.926 4.918 ( 0.000 0.000 -0.290) 0.290 4.930 ( 0.000 0.000 -1.511) 1.511 5.018 ( 0.000 0.000 -0.632) 0.632 5.281 ( 0.000 0.000 0.261) 0.261 5.281 ( 0.000 0.000 0.103) 0.103 5.332 ( 0.000 0.000 -0.429) 0.429 5.360 ( 0.000 0.000 -0.775) 0.775 5.401 ( 0.000 0.000 -0.935) 0.935 5.441 ( 0.000 0.000 -0.312) 0.312 5.489 ( 0.000 0.000 -0.407) 0.407 5.501 ( 0.000 0.000 -0.814) 0.814 5.564 ( 0.000 0.000 0.520) 0.520 5.579 ( 0.000 0.000 0.263) 0.263 5.591 ( 0.000 0.000 0.722) 0.722 5.685 ( 0.000 0.000 -2.104) 2.104 5.786 ( 0.000 0.000 -0.040) 0.040 5.844 ( 0.000 0.000 -1.494) 1.494 5.884 ( 0.000 0.000 -1.263) 1.263 5.897 ( 0.000 0.000 -2.178) 2.178 5.987 ( 0.000 0.000 2.778) 2.778 6.008 ( 0.000 0.000 -1.381) 1.381 6.016 ( 0.000 0.000 -0.010) 0.010 6.064 ( 0.000 0.000 -0.857) 0.857 6.188 ( 0.000 0.000 -0.799) 0.799 6.224 ( 0.000 0.000 1.271) 1.271 6.255 ( 0.000 0.000 2.214) 2.214 6.360 ( 0.000 0.000 -5.465) 5.465 6.810 ( 0.000 0.000 0.643) 0.643 6.825 ( 0.000 0.000 2.339) 2.339 6.872 ( 0.000 0.000 -0.777) 0.777 6.977 ( 0.000 0.000 -0.921) 0.921 7.169 ( 0.000 0.000 -0.047) 0.047 7.215 ( 0.000 0.000 -0.180) 0.180 7.218 ( 0.000 0.000 0.466) 0.466 7.236 ( 0.000 0.000 0.051) 0.051 7.261 ( 0.000 0.000 0.708) 0.708 7.301 ( 0.000 0.000 -0.460) 0.460 7.318 ( 0.000 0.000 -1.041) 1.041 7.361 ( 0.000 0.000 -0.832) 0.832 ======================= Grid point 16 (8/24) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( 13.518 0.000 12.206) 18.213 0.583 ( 11.853 0.000 12.444) 17.186 0.940 ( 20.305 0.000 11.546) 23.358 0.942 ( 2.930 0.000 -1.400) 3.247 0.969 ( 1.786 0.000 1.018) 2.056 1.083 ( -2.704 0.000 0.896) 2.849 1.183 ( 2.469 0.000 0.447) 2.509 1.243 ( -4.500 0.000 3.862) 5.930 1.269 ( 4.162 0.000 5.055) 6.548 1.272 ( -3.425 0.000 0.480) 3.458 1.385 ( -2.813 0.000 2.910) 4.047 1.409 ( -2.470 0.000 -0.876) 2.621 1.436 ( -2.056 0.000 0.590) 2.139 1.512 ( -3.173 0.000 -1.940) 3.719 1.540 ( -2.917 0.000 0.254) 2.928 1.561 ( 0.714 0.000 -1.368) 1.544 1.582 ( -2.677 0.000 -2.185) 3.455 1.619 ( -2.214 0.000 -2.409) 3.272 1.649 ( -2.948 0.000 -2.253) 3.711 1.686 ( -1.981 0.000 2.010) 2.822 1.707 ( -0.607 0.000 0.554) 0.822 1.772 ( 0.236 0.000 -1.194) 1.217 1.815 ( -0.109 0.000 -1.768) 1.771 1.840 ( 1.469 0.000 -2.756) 3.123 1.868 ( -1.339 0.000 2.816) 3.118 1.885 ( -1.679 0.000 -1.985) 2.600 1.894 ( 0.869 0.000 0.561) 1.034 1.931 ( 2.853 0.000 -0.584) 2.912 1.952 ( 2.189 0.000 1.306) 2.549 1.970 ( 0.328 0.000 -0.706) 0.779 1.996 ( 1.511 0.000 0.434) 1.572 2.007 ( -3.738 0.000 -1.058) 3.885 2.077 ( -1.430 0.000 -0.387) 1.482 2.091 ( -1.659 0.000 -0.712) 1.806 2.115 ( -0.035 0.000 -3.233) 3.233 2.128 ( 0.100 0.000 -2.080) 2.083 2.144 ( -0.182 0.000 -1.460) 1.471 2.159 ( -1.419 0.000 1.579) 2.123 2.205 ( 1.404 0.000 0.227) 1.422 2.209 ( -1.354 0.000 -0.720) 1.533 2.225 ( 1.655 0.000 -0.482) 1.723 2.233 ( -0.539 0.000 0.136) 0.556 2.261 ( 0.267 0.000 4.800) 4.807 2.278 ( -4.201 0.000 -0.521) 4.233 2.308 ( -1.687 0.000 -0.109) 1.690 2.325 ( 0.075 0.000 1.923) 1.924 2.336 ( 3.680 0.000 -4.222) 5.601 2.371 ( -6.170 0.000 1.854) 6.443 2.385 ( 0.239 0.000 3.342) 3.351 2.421 ( 1.306 0.000 0.269) 1.334 2.448 ( 3.809 0.000 -0.557) 3.850 2.464 ( -1.598 0.000 -0.982) 1.876 2.481 ( 3.437 0.000 0.921) 3.559 2.529 ( -3.691 0.000 3.166) 4.863 2.533 ( 0.529 0.000 0.970) 1.104 2.578 ( 2.969 0.000 -2.614) 3.956 2.591 ( 1.663 0.000 -1.895) 2.521 2.620 ( 3.171 0.000 4.095) 5.179 2.629 ( -0.718 0.000 -3.286) 3.363 2.648 ( -0.749 0.000 4.832) 4.890 2.676 ( -1.650 0.000 -1.369) 2.144 2.728 ( -2.204 0.000 3.593) 4.215 2.747 ( 2.170 0.000 -2.460) 3.280 2.756 ( -4.374 0.000 -3.545) 5.630 2.809 ( -0.847 0.000 0.613) 1.046 2.817 ( 1.176 0.000 -0.068) 1.178 2.839 ( 0.525 0.000 2.076) 2.141 2.848 ( -2.396 0.000 2.019) 3.133 2.881 ( -1.963 0.000 -0.510) 2.028 2.920 ( -0.839 0.000 2.735) 2.861 2.927 ( -3.832 0.000 3.558) 5.229 2.987 ( -0.335 0.000 0.576) 0.666 2.991 ( 2.184 0.000 1.443) 2.618 3.025 ( 0.124 0.000 0.080) 0.147 3.031 ( 1.537 0.000 1.381) 2.066 3.052 ( -1.641 0.000 3.708) 4.055 3.078 ( -2.202 0.000 -0.152) 2.207 3.116 ( -1.999 0.000 1.442) 2.465 3.131 ( -0.114 0.000 3.873) 3.875 3.163 ( -0.469 0.000 2.848) 2.886 3.205 ( 2.102 0.000 3.308) 3.919 3.215 ( -1.082 0.000 2.944) 3.137 3.238 ( 1.087 0.000 -2.386) 2.622 3.257 ( -0.697 0.000 -0.908) 1.145 3.304 ( -1.347 0.000 2.282) 2.650 3.332 ( -1.173 0.000 2.010) 2.327 3.350 ( 0.928 0.000 1.184) 1.504 3.366 ( 0.404 0.000 -1.912) 1.954 3.384 ( -0.573 0.000 2.264) 2.335 3.430 ( -0.117 0.000 0.665) 0.675 3.453 ( -1.584 0.000 0.472) 1.653 3.476 ( -0.277 0.000 -1.541) 1.566 3.498 ( -2.520 0.000 -0.610) 2.593 3.519 ( -0.063 0.000 0.737) 0.740 3.548 ( -1.882 0.000 0.271) 1.902 3.580 ( 2.684 0.000 1.701) 3.178 3.609 ( -0.319 0.000 3.921) 3.934 3.628 ( 1.081 0.000 -0.932) 1.427 3.655 ( 2.657 0.000 0.860) 2.792 3.680 ( 1.196 0.000 -1.608) 2.004 3.697 ( -2.547 0.000 1.506) 2.959 3.713 ( 1.761 0.000 -2.881) 3.377 3.747 ( -0.202 0.000 -0.655) 0.685 3.759 ( 0.673 0.000 0.713) 0.980 3.774 ( 0.891 0.000 1.108) 1.422 3.779 ( 0.736 0.000 -2.171) 2.293 3.807 ( 1.602 0.000 -3.707) 4.038 3.841 ( 0.938 0.000 -1.181) 1.508 3.854 ( 1.651 0.000 0.828) 1.847 3.878 ( 2.459 0.000 -0.481) 2.505 3.892 ( 1.367 0.000 0.890) 1.632 3.911 ( -0.388 0.000 -0.325) 0.506 3.924 ( 0.877 0.000 -2.964) 3.091 3.962 ( 1.094 0.000 -0.791) 1.350 3.994 ( 0.672 0.000 -2.126) 2.230 4.017 ( -2.146 0.000 -1.093) 2.408 4.022 ( -0.972 0.000 1.031) 1.417 4.047 ( -0.529 0.000 -0.347) 0.633 4.049 ( -1.829 0.000 0.378) 1.868 4.077 ( -0.534 0.000 1.274) 1.381 4.093 ( 0.385 0.000 -1.165) 1.226 4.118 ( -1.188 0.000 0.499) 1.289 4.141 ( 2.076 0.000 -1.439) 2.526 4.144 ( 1.554 0.000 -0.554) 1.650 4.160 ( 1.344 0.000 -1.400) 1.941 4.182 ( 1.010 0.000 -2.778) 2.956 4.202 ( 1.007 0.000 -3.558) 3.698 4.221 ( 1.014 0.000 -1.456) 1.774 4.234 ( 1.077 0.000 -0.256) 1.107 4.268 ( 0.094 0.000 -0.503) 0.512 4.277 ( -0.401 0.000 -0.594) 0.717 4.299 ( 1.821 0.000 -1.967) 2.680 4.359 ( -0.148 0.000 0.103) 0.180 4.378 ( -1.207 0.000 -0.098) 1.211 4.391 ( -1.651 0.000 -0.016) 1.651 4.405 ( -0.748 0.000 -1.610) 1.776 4.415 ( -0.560 0.000 -0.975) 1.124 4.432 ( -0.142 0.000 -1.872) 1.877 4.462 ( 0.094 0.000 -0.716) 0.722 4.480 ( 0.464 0.000 -3.324) 3.357 4.499 ( -0.478 0.000 0.482) 0.679 4.512 ( 0.643 0.000 -2.519) 2.600 4.554 ( -1.381 0.000 0.315) 1.416 4.581 ( 0.474 0.000 1.164) 1.256 4.625 ( 0.500 0.000 -0.203) 0.540 4.657 ( 2.781 0.000 0.211) 2.789 4.706 ( -1.151 0.000 0.742) 1.369 4.722 ( 1.642 0.000 -0.501) 1.717 4.766 ( -0.972 0.000 -0.342) 1.031 4.802 ( -1.018 0.000 0.736) 1.256 4.834 ( 0.505 0.000 -0.669) 0.838 4.841 ( -0.286 0.000 -1.488) 1.516 4.902 ( 0.013 0.000 -1.586) 1.586 4.928 ( 0.832 0.000 -0.457) 0.950 4.939 ( 0.019 0.000 -1.493) 1.493 5.003 ( -1.638 0.000 -0.870) 1.855 5.272 ( -0.369 0.000 0.342) 0.502 5.281 ( -0.077 0.000 0.467) 0.473 5.308 ( -1.321 0.000 1.214) 1.794 5.336 ( -1.823 0.000 -0.533) 1.900 5.413 ( 1.003 0.000 -1.028) 1.436 5.445 ( 0.112 0.000 -0.581) 0.592 5.484 ( -0.338 0.000 -0.149) 0.369 5.493 ( -0.570 0.000 -0.427) 0.712 5.571 ( 0.505 0.000 0.571) 0.762 5.582 ( 0.097 0.000 0.286) 0.302 5.594 ( 0.523 0.000 0.332) 0.620 5.641 ( -2.034 0.000 0.443) 2.082 5.805 ( 1.594 0.000 -0.188) 1.605 5.850 ( 0.390 0.000 -1.584) 1.631 5.878 ( -0.578 0.000 -1.425) 1.538 5.883 ( -1.302 0.000 -1.556) 2.029 5.967 ( -1.423 0.000 2.679) 3.033 5.977 ( -0.877 0.000 2.715) 2.853 6.022 ( 0.458 0.000 0.031) 0.459 6.055 ( -0.864 0.000 -0.902) 1.249 6.181 ( 0.014 0.000 -1.118) 1.118 6.225 ( -0.413 0.000 1.069) 1.146 6.252 ( -0.303 0.000 0.897) 0.947 6.285 ( -3.174 0.000 -2.450) 4.010 6.814 ( 0.219 0.000 0.854) 0.881 6.827 ( -0.031 0.000 1.687) 1.687 6.869 ( -0.248 0.000 -0.567) 0.619 6.892 ( -2.854 0.000 1.939) 3.450 7.175 ( 0.537 0.000 -0.033) 0.538 7.203 ( -0.606 0.000 0.124) 0.618 7.224 ( 0.557 0.000 0.578) 0.803 7.247 ( 0.923 0.000 -0.107) 0.929 7.255 ( -0.474 0.000 0.757) 0.893 7.288 ( -0.745 0.000 -0.291) 0.800 7.383 ( 1.655 0.000 -1.364) 2.145 7.409 ( 2.252 0.000 -4.483) 5.016 ======================= Grid point 17 (9/24) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.819 ( -8.158 0.000 3.178) 8.756 0.819 ( 8.158 0.000 3.178) 8.756 0.872 ( -11.039 0.000 3.637) 11.623 0.872 ( 11.039 0.000 3.637) 11.623 1.078 ( -5.988 0.000 3.661) 7.018 1.078 ( 5.988 0.000 3.661) 7.018 1.246 ( -4.216 0.000 -1.048) 4.344 1.246 ( 4.216 0.000 -1.048) 4.344 1.280 ( -6.225 0.000 0.548) 6.249 1.280 ( 6.225 0.000 0.548) 6.249 1.354 ( -3.343 0.000 2.091) 3.943 1.354 ( 3.343 0.000 2.091) 3.943 1.482 ( -1.432 0.000 1.695) 2.220 1.482 ( 1.432 0.000 1.695) 2.220 1.568 ( -3.268 0.000 -2.866) 4.347 1.568 ( 3.268 0.000 -2.866) 4.347 1.588 ( -3.745 0.000 -3.211) 4.933 1.588 ( 3.745 0.000 -3.211) 4.933 1.685 ( -5.043 0.000 1.417) 5.238 1.685 ( 5.043 0.000 1.417) 5.238 1.719 ( -1.825 0.000 2.443) 3.049 1.719 ( 1.825 0.000 2.443) 3.049 1.760 ( -4.005 0.000 2.610) 4.781 1.760 ( 4.005 0.000 2.610) 4.781 1.825 ( -1.614 0.000 0.056) 1.615 1.825 ( 1.614 0.000 0.056) 1.615 1.930 ( -1.129 0.000 -1.673) 2.019 1.930 ( 1.129 0.000 -1.673) 2.019 1.965 ( -2.560 0.000 -2.824) 3.811 1.965 ( 2.560 0.000 -2.824) 3.811 2.004 ( -2.255 0.000 -0.901) 2.428 2.004 ( 2.255 0.000 -0.901) 2.428 2.069 ( -1.922 0.000 0.441) 1.972 2.069 ( 1.922 0.000 0.441) 1.972 2.104 ( -0.852 0.000 -0.563) 1.021 2.104 ( 0.852 0.000 -0.563) 1.021 2.136 ( -3.536 0.000 1.381) 3.796 2.136 ( 3.536 0.000 1.381) 3.796 2.187 ( -2.317 0.000 -0.243) 2.330 2.187 ( 2.317 0.000 -0.243) 2.330 2.228 ( -1.590 0.000 0.118) 1.594 2.228 ( 1.590 0.000 0.118) 1.594 2.272 ( -0.647 0.000 2.438) 2.523 2.272 ( 0.647 0.000 2.438) 2.523 2.315 ( -3.409 0.000 -0.424) 3.435 2.315 ( 3.409 0.000 -0.424) 3.435 2.348 ( -1.763 0.000 -0.270) 1.784 2.348 ( 1.763 0.000 -0.270) 1.784 2.420 ( -3.570 0.000 1.239) 3.778 2.420 ( 3.570 0.000 1.239) 3.778 2.449 ( -3.354 0.000 -0.286) 3.366 2.449 ( 3.354 0.000 -0.286) 3.366 2.534 ( -3.965 0.000 -2.260) 4.564 2.534 ( 3.965 0.000 -2.260) 4.564 2.570 ( -4.589 0.000 -1.237) 4.753 2.570 ( 4.589 0.000 -1.237) 4.753 2.630 ( -2.079 0.000 0.716) 2.198 2.630 ( 2.079 0.000 0.716) 2.198 2.662 ( -1.631 0.000 -2.371) 2.878 2.662 ( 1.631 0.000 -2.371) 2.878 2.695 ( -3.785 0.000 3.165) 4.935 2.695 ( 3.785 0.000 3.165) 4.935 2.724 ( -2.999 0.000 -2.008) 3.609 2.724 ( 2.999 0.000 -2.008) 3.609 2.769 ( -2.518 0.000 2.932) 3.865 2.769 ( 2.518 0.000 2.932) 3.865 2.850 ( -1.316 0.000 2.477) 2.805 2.850 ( 1.316 0.000 2.477) 2.805 2.880 ( -0.562 0.000 4.311) 4.347 2.880 ( 0.562 0.000 4.311) 4.347 2.912 ( -3.212 0.000 1.435) 3.518 2.912 ( 3.212 0.000 1.435) 3.518 3.005 ( -0.534 0.000 3.448) 3.489 3.005 ( 0.534 0.000 3.448) 3.489 3.045 ( -1.550 0.000 2.332) 2.800 3.045 ( 1.550 0.000 2.332) 2.800 3.107 ( -0.708 0.000 0.500) 0.867 3.107 ( 0.708 0.000 0.500) 0.867 3.170 ( -3.293 0.000 2.609) 4.201 3.170 ( 3.293 0.000 2.609) 4.201 3.208 ( -2.559 0.000 -0.195) 2.567 3.208 ( 2.559 0.000 -0.195) 2.567 3.253 ( -0.464 0.000 -0.171) 0.495 3.253 ( 0.464 0.000 -0.171) 0.495 3.294 ( -3.125 0.000 3.160) 4.444 3.294 ( 3.125 0.000 3.160) 4.444 3.347 ( -0.488 0.000 -1.303) 1.391 3.347 ( 0.488 0.000 -1.303) 1.391 3.398 ( -2.054 0.000 -0.517) 2.118 3.398 ( 2.054 0.000 -0.517) 2.118 3.448 ( -0.785 0.000 -2.627) 2.742 3.448 ( 0.785 0.000 -2.627) 2.742 3.488 ( -1.744 0.000 0.834) 1.933 3.488 ( 1.744 0.000 0.834) 1.933 3.588 ( -2.554 0.000 1.915) 3.193 3.588 ( 2.554 0.000 1.915) 3.193 3.623 ( -1.635 0.000 2.353) 2.866 3.623 ( 1.635 0.000 2.353) 2.866 3.669 ( -1.694 0.000 -2.416) 2.950 3.669 ( 1.694 0.000 -2.416) 2.950 3.730 ( -1.353 0.000 -0.708) 1.527 3.730 ( 1.353 0.000 -0.708) 1.527 3.758 ( -1.681 0.000 -1.594) 2.317 3.758 ( 1.681 0.000 -1.594) 2.317 3.775 ( -0.188 0.000 0.353) 0.400 3.775 ( 0.188 0.000 0.353) 0.400 3.853 ( -0.612 0.000 -1.499) 1.619 3.853 ( 0.612 0.000 -1.499) 1.619 3.895 ( -1.961 0.000 0.937) 2.173 3.895 ( 1.961 0.000 0.937) 2.173 3.910 ( -1.280 0.000 0.844) 1.533 3.910 ( 1.280 0.000 0.844) 1.533 3.960 ( -2.790 0.000 -0.981) 2.958 3.960 ( 2.790 0.000 -0.981) 2.958 3.985 ( -1.943 0.000 -0.581) 2.028 3.985 ( 1.943 0.000 -0.581) 2.028 3.999 ( -1.615 0.000 0.684) 1.754 3.999 ( 1.615 0.000 0.684) 1.754 4.059 ( -1.396 0.000 -1.950) 2.398 4.059 ( 1.396 0.000 -1.950) 2.398 4.105 ( -0.731 0.000 0.105) 0.739 4.105 ( 0.731 0.000 0.105) 0.739 4.157 ( -0.589 0.000 -0.396) 0.710 4.157 ( 0.589 0.000 -0.396) 0.710 4.186 ( -1.295 0.000 -1.221) 1.779 4.186 ( 1.295 0.000 -1.221) 1.779 4.218 ( -1.416 0.000 -2.857) 3.188 4.218 ( 1.416 0.000 -2.857) 3.188 4.267 ( -0.598 0.000 -1.132) 1.281 4.267 ( 0.598 0.000 -1.132) 1.281 4.311 ( -1.768 0.000 -2.444) 3.016 4.311 ( 1.768 0.000 -2.444) 3.016 4.341 ( -0.236 0.000 0.411) 0.474 4.341 ( 0.236 0.000 0.411) 0.474 4.397 ( -0.394 0.000 -1.431) 1.484 4.397 ( 0.394 0.000 -1.431) 1.484 4.414 ( -0.863 0.000 -1.285) 1.548 4.414 ( 0.863 0.000 -1.285) 1.548 4.485 ( -1.547 0.000 -0.139) 1.553 4.485 ( 1.547 0.000 -0.139) 1.553 4.519 ( -1.701 0.000 -2.242) 2.815 4.519 ( 1.701 0.000 -2.242) 2.815 4.549 ( -3.764 0.000 0.242) 3.771 4.549 ( 3.764 0.000 0.242) 3.771 4.644 ( -1.725 0.000 0.537) 1.806 4.644 ( 1.725 0.000 0.537) 1.806 4.723 ( -2.223 0.000 0.745) 2.344 4.723 ( 2.223 0.000 0.745) 2.344 4.773 ( -2.388 0.000 0.064) 2.389 4.773 ( 2.388 0.000 0.064) 2.389 4.841 ( -0.287 0.000 -1.363) 1.393 4.841 ( 0.287 0.000 -1.363) 1.393 4.922 ( -1.377 0.000 -1.699) 2.188 4.922 ( 1.377 0.000 -1.699) 2.188 4.960 ( -2.049 0.000 -0.732) 2.176 4.960 ( 2.049 0.000 -0.732) 2.176 5.274 ( -0.506 0.000 0.749) 0.904 5.274 ( 0.506 0.000 0.749) 0.904 5.304 ( -0.931 0.000 0.270) 0.970 5.304 ( 0.931 0.000 0.270) 0.970 5.435 ( -0.962 0.000 -1.073) 1.441 5.435 ( 0.962 0.000 -1.073) 1.441 5.484 ( -0.270 0.000 0.003) 0.270 5.484 ( 0.270 0.000 0.003) 0.270 5.580 ( -0.292 0.000 0.520) 0.596 5.580 ( 0.292 0.000 0.520) 0.596 5.613 ( -1.096 0.000 -0.046) 1.097 5.613 ( 1.096 0.000 -0.046) 1.097 5.843 ( -1.766 0.000 -0.472) 1.828 5.843 ( 1.766 0.000 -0.472) 1.828 5.865 ( -0.406 0.000 -1.690) 1.738 5.865 ( 0.406 0.000 -1.690) 1.738 5.961 ( -0.509 0.000 2.642) 2.690 5.961 ( 0.509 0.000 2.642) 2.690 6.036 ( -0.855 0.000 -0.266) 0.896 6.036 ( 0.855 0.000 -0.266) 0.896 6.197 ( -1.482 0.000 -1.526) 2.128 6.197 ( 1.482 0.000 -1.526) 2.128 6.254 ( -0.564 0.000 0.296) 0.637 6.254 ( 0.564 0.000 0.296) 0.637 6.820 ( -0.449 0.000 1.317) 1.391 6.820 ( 0.449 0.000 1.317) 1.391 6.866 ( -0.208 0.000 0.092) 0.227 6.866 ( 0.208 0.000 0.092) 0.227 7.189 ( -0.731 0.000 0.027) 0.731 7.189 ( 0.731 0.000 0.027) 0.731 7.239 ( -0.830 0.000 0.754) 1.121 7.239 ( 0.830 0.000 0.754) 1.121 7.270 ( -1.012 0.000 -0.198) 1.031 7.270 ( 1.012 0.000 -0.198) 1.031 7.414 ( -1.032 0.000 -2.475) 2.682 7.414 ( 1.032 0.000 -2.475) 2.682 ======================= Grid point 20 (10/24) ======================= q-point: ( 0.00 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.455 ( 0.000 13.443 9.393) 16.399 0.561 ( 0.000 12.753 13.009) 18.217 0.819 ( 0.000 -10.788 1.472) 10.888 0.846 ( 0.000 -13.876 3.436) 14.295 0.910 ( 0.000 7.568 8.438) 11.334 1.009 ( 0.000 0.090 -0.925) 0.929 1.092 ( 0.000 4.222 4.374) 6.079 1.199 ( 0.000 -2.900 -2.781) 4.018 1.299 ( 0.000 4.056 2.356) 4.690 1.343 ( 0.000 0.103 1.940) 1.943 1.434 ( 0.000 0.506 5.725) 5.747 1.467 ( 0.000 -0.297 2.093) 2.114 1.507 ( 0.000 -0.643 0.250) 0.690 1.588 ( 0.000 0.314 1.501) 1.534 1.599 ( 0.000 -0.021 2.488) 2.488 1.617 ( 0.000 -0.988 0.266) 1.023 1.649 ( 0.000 1.720 1.384) 2.208 1.673 ( 0.000 -2.519 4.248) 4.939 1.688 ( 0.000 0.985 0.082) 0.989 1.700 ( 0.000 0.594 0.399) 0.715 1.715 ( 0.000 -0.651 0.912) 1.121 1.742 ( 0.000 1.896 1.857) 2.654 1.794 ( 0.000 -1.669 -0.344) 1.704 1.811 ( 0.000 1.103 -3.003) 3.199 1.819 ( 0.000 0.727 0.368) 0.815 1.858 ( 0.000 -1.515 -1.403) 2.065 1.883 ( 0.000 -0.785 -2.432) 2.555 1.910 ( 0.000 1.520 -1.175) 1.921 1.926 ( 0.000 0.739 -1.434) 1.613 1.940 ( 0.000 -2.752 -1.684) 3.226 1.992 ( 0.000 0.609 -1.705) 1.810 2.027 ( 0.000 -1.996 -1.193) 2.326 2.062 ( 0.000 -0.375 -1.245) 1.300 2.096 ( 0.000 -2.109 -1.074) 2.367 2.099 ( 0.000 -3.344 1.025) 3.498 2.102 ( 0.000 -2.858 -0.716) 2.946 2.129 ( 0.000 -1.793 0.413) 1.840 2.135 ( 0.000 -2.154 0.766) 2.286 2.173 ( 0.000 1.033 1.615) 1.918 2.203 ( 0.000 0.397 0.144) 0.422 2.208 ( 0.000 1.081 0.116) 1.087 2.239 ( 0.000 1.153 1.054) 1.562 2.283 ( 0.000 2.763 -1.771) 3.282 2.298 ( 0.000 -0.384 -0.680) 0.781 2.307 ( 0.000 1.247 0.243) 1.270 2.350 ( 0.000 -0.331 0.272) 0.428 2.352 ( 0.000 1.700 1.028) 1.986 2.383 ( 0.000 -0.496 2.960) 3.001 2.430 ( 0.000 2.954 -4.414) 5.311 2.442 ( 0.000 1.419 -6.016) 6.181 2.463 ( 0.000 2.629 -3.482) 4.363 2.474 ( 0.000 2.790 -2.635) 3.838 2.500 ( 0.000 1.989 0.577) 2.071 2.504 ( 0.000 -0.817 -2.614) 2.738 2.540 ( 0.000 -2.784 -3.323) 4.335 2.563 ( 0.000 0.637 -1.295) 1.444 2.615 ( 0.000 -2.203 -1.616) 2.732 2.629 ( 0.000 1.194 0.891) 1.490 2.643 ( 0.000 0.642 -3.482) 3.541 2.682 ( 0.000 -2.968 -0.840) 3.085 2.695 ( 0.000 0.274 2.540) 2.554 2.710 ( 0.000 -1.614 0.565) 1.710 2.748 ( 0.000 -1.303 -0.511) 1.400 2.771 ( 0.000 -3.633 -0.525) 3.671 2.804 ( 0.000 -0.882 -0.492) 1.010 2.826 ( 0.000 -0.564 1.271) 1.391 2.836 ( 0.000 0.774 2.540) 2.655 2.868 ( 0.000 2.334 -0.132) 2.338 2.894 ( 0.000 3.077 5.273) 6.105 2.904 ( 0.000 -2.399 0.969) 2.588 2.943 ( 0.000 0.072 3.684) 3.685 2.947 ( 0.000 2.795 2.973) 4.081 2.989 ( 0.000 -0.572 4.749) 4.783 3.015 ( 0.000 -0.390 1.280) 1.338 3.051 ( 0.000 -3.038 0.221) 3.046 3.076 ( 0.000 3.070 3.378) 4.565 3.084 ( 0.000 0.995 -0.719) 1.228 3.125 ( 0.000 -1.152 1.549) 1.930 3.167 ( 0.000 -1.417 2.550) 2.917 3.183 ( 0.000 0.320 -1.473) 1.507 3.198 ( 0.000 0.522 0.574) 0.776 3.239 ( 0.000 -0.386 2.413) 2.444 3.275 ( 0.000 -0.433 1.148) 1.227 3.286 ( 0.000 -1.083 1.987) 2.263 3.310 ( 0.000 4.081 1.100) 4.227 3.340 ( 0.000 1.388 -0.369) 1.436 3.365 ( 0.000 1.402 1.243) 1.874 3.389 ( 0.000 0.660 3.036) 3.107 3.400 ( 0.000 0.561 1.372) 1.482 3.439 ( 0.000 1.622 3.261) 3.642 3.459 ( 0.000 -0.850 -0.352) 0.920 3.498 ( 0.000 -0.362 0.845) 0.919 3.507 ( 0.000 2.758 1.192) 3.005 3.543 ( 0.000 -2.045 0.745) 2.177 3.552 ( 0.000 2.930 0.057) 2.931 3.585 ( 0.000 1.944 0.236) 1.958 3.611 ( 0.000 -3.293 -1.212) 3.509 3.628 ( 0.000 -1.158 -0.152) 1.168 3.643 ( 0.000 -1.878 -2.463) 3.097 3.654 ( 0.000 -0.749 -0.008) 0.749 3.667 ( 0.000 0.077 -1.150) 1.153 3.702 ( 0.000 -2.419 1.783) 3.006 3.726 ( 0.000 1.103 0.792) 1.358 3.740 ( 0.000 -0.162 -0.268) 0.313 3.750 ( 0.000 0.055 1.771) 1.772 3.771 ( 0.000 0.658 -1.547) 1.681 3.797 ( 0.000 0.223 -3.329) 3.337 3.837 ( 0.000 1.760 -0.897) 1.975 3.841 ( 0.000 -0.745 -0.457) 0.874 3.869 ( 0.000 0.136 -2.895) 2.899 3.891 ( 0.000 2.279 -1.304) 2.625 3.901 ( 0.000 -1.917 -1.386) 2.365 3.911 ( 0.000 2.100 -1.246) 2.442 3.945 ( 0.000 0.125 -1.070) 1.077 3.970 ( 0.000 -2.156 -2.432) 3.250 3.998 ( 0.000 -5.114 0.097) 5.115 4.022 ( 0.000 0.147 -1.506) 1.514 4.037 ( 0.000 0.307 -0.311) 0.437 4.051 ( 0.000 -1.534 -1.877) 2.424 4.061 ( 0.000 -1.548 -1.563) 2.200 4.082 ( 0.000 1.100 1.035) 1.511 4.096 ( 0.000 0.278 0.339) 0.439 4.116 ( 0.000 0.614 -0.977) 1.154 4.134 ( 0.000 0.367 0.081) 0.376 4.178 ( 0.000 0.274 -1.109) 1.143 4.186 ( 0.000 1.592 -0.628) 1.711 4.205 ( 0.000 0.989 -3.333) 3.477 4.231 ( 0.000 1.063 -0.620) 1.231 4.265 ( 0.000 0.602 -1.245) 1.383 4.277 ( 0.000 1.150 0.097) 1.154 4.293 ( 0.000 -0.382 -0.750) 0.842 4.307 ( 0.000 2.273 -0.866) 2.432 4.321 ( 0.000 -2.553 1.397) 2.910 4.352 ( 0.000 -0.971 0.446) 1.068 4.405 ( 0.000 -0.882 -2.484) 2.636 4.410 ( 0.000 -0.593 1.059) 1.214 4.426 ( 0.000 1.473 -0.682) 1.623 4.457 ( 0.000 -0.676 0.166) 0.696 4.476 ( 0.000 1.723 -1.157) 2.075 4.482 ( 0.000 1.324 -0.673) 1.485 4.515 ( 0.000 -1.132 -0.785) 1.377 4.523 ( 0.000 -1.424 0.956) 1.715 4.565 ( 0.000 2.689 -1.133) 2.918 4.596 ( 0.000 0.557 -1.189) 1.313 4.609 ( 0.000 0.831 0.433) 0.937 4.618 ( 0.000 -0.881 -0.237) 0.913 4.647 ( 0.000 -1.326 -0.306) 1.361 4.699 ( 0.000 -3.464 1.524) 3.785 4.766 ( 0.000 0.353 -0.275) 0.447 4.777 ( 0.000 -1.373 0.258) 1.397 4.843 ( 0.000 0.706 -0.293) 0.764 4.866 ( 0.000 -0.118 -0.844) 0.853 4.883 ( 0.000 2.361 -1.291) 2.691 4.926 ( 0.000 -0.722 -1.409) 1.583 4.980 ( 0.000 1.369 -1.533) 2.055 5.005 ( 0.000 -1.185 -0.667) 1.360 5.276 ( 0.000 0.068 0.502) 0.506 5.281 ( 0.000 -0.378 0.579) 0.692 5.336 ( 0.000 0.715 -0.587) 0.925 5.352 ( 0.000 -0.657 -0.773) 1.015 5.431 ( 0.000 2.641 -0.861) 2.778 5.448 ( 0.000 0.876 0.031) 0.877 5.473 ( 0.000 -1.431 -0.052) 1.432 5.483 ( 0.000 -1.819 -0.877) 2.019 5.572 ( 0.000 0.678 0.420) 0.797 5.582 ( 0.000 0.083 0.410) 0.418 5.595 ( 0.000 0.280 0.447) 0.527 5.618 ( 0.000 -2.809 0.927) 2.958 5.798 ( 0.000 1.178 -1.127) 1.630 5.823 ( 0.000 -1.152 -1.664) 2.023 5.901 ( 0.000 -0.195 0.037) 0.198 5.915 ( 0.000 -1.287 -0.426) 1.355 5.987 ( 0.000 3.352 -0.806) 3.447 6.027 ( 0.000 1.628 -3.131) 3.529 6.060 ( 0.000 1.078 0.737) 1.306 6.111 ( 0.000 -2.114 -2.385) 3.187 6.115 ( 0.000 1.531 -1.572) 2.194 6.192 ( 0.000 -3.590 -1.872) 4.049 6.303 ( 0.000 3.099 -0.309) 3.115 6.350 ( 0.000 -1.347 -1.590) 2.084 6.828 ( 0.000 1.372 0.353) 1.417 6.850 ( 0.000 1.732 1.920) 2.585 6.859 ( 0.000 -0.701 -0.173) 0.722 6.912 ( 0.000 -3.784 2.310) 4.433 7.175 ( 0.000 0.626 0.007) 0.626 7.193 ( 0.000 -1.084 0.181) 1.099 7.231 ( 0.000 0.576 0.227) 0.619 7.237 ( 0.000 0.054 0.194) 0.202 7.262 ( 0.000 0.243 0.385) 0.455 7.277 ( 0.000 -1.177 -0.275) 1.208 7.342 ( 0.000 1.324 -0.970) 1.641 7.362 ( 0.000 -0.501 -1.233) 1.331 ======================= Grid point 21 (11/24) ======================= q-point: ( 0.25 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 12.192 9.311 6.686) 16.734 0.720 ( 11.216 10.370 8.738) 17.598 0.884 ( 5.877 -13.263 1.487) 14.583 0.940 ( 5.638 -6.293 0.132) 8.451 1.003 ( 3.122 1.087 0.264) 3.316 1.040 ( 5.229 -1.203 2.020) 5.733 1.134 ( 3.422 4.259 4.771) 7.253 1.167 ( -1.584 0.262 -1.040) 1.913 1.251 ( -7.287 0.176 3.334) 8.016 1.293 ( -5.399 -4.000 0.897) 6.779 1.415 ( 1.886 3.838 6.775) 8.012 1.442 ( -2.819 0.172 1.331) 3.122 1.454 ( -1.102 2.052 1.191) 2.616 1.530 ( -4.223 2.444 3.866) 6.225 1.546 ( -3.544 -1.732 1.157) 4.111 1.574 ( -1.786 2.156 0.039) 2.800 1.612 ( -2.069 2.369 -1.430) 3.455 1.629 ( -1.765 -0.266 -0.006) 1.785 1.657 ( 0.777 1.114 -0.542) 1.463 1.685 ( -1.724 -0.712 0.158) 1.872 1.735 ( 0.291 0.261 1.309) 1.366 1.789 ( -0.179 -1.862 0.192) 1.880 1.799 ( -0.144 -0.365 -0.894) 0.976 1.824 ( 1.553 -2.534 0.298) 2.987 1.841 ( 0.246 0.523 -0.483) 0.754 1.868 ( 1.770 -2.132 0.406) 2.801 1.899 ( 0.925 0.338 -1.180) 1.537 1.925 ( -0.109 0.302 0.505) 0.598 1.950 ( 0.932 -0.326 -1.159) 1.522 1.966 ( 1.064 -0.608 1.373) 1.841 1.993 ( 1.645 2.063 -3.308) 4.231 2.032 ( 0.057 0.995 0.217) 1.020 2.056 ( -1.137 -1.568 -1.525) 2.465 2.078 ( 0.204 -2.309 0.446) 2.361 2.093 ( 1.199 0.861 -0.289) 1.504 2.118 ( 0.732 -0.698 -1.305) 1.651 2.146 ( 0.539 -1.631 0.970) 1.973 2.158 ( 1.887 -1.199 0.137) 2.240 2.182 ( -0.258 0.340 1.096) 1.176 2.197 ( 0.419 0.266 -2.109) 2.166 2.216 ( -0.334 -0.035 0.083) 0.346 2.254 ( 0.164 -0.602 0.454) 0.772 2.267 ( -0.174 1.462 -1.808) 2.331 2.285 ( -0.938 -0.054 -0.181) 0.957 2.312 ( -1.075 2.810 -0.899) 3.140 2.324 ( 0.975 0.260 -1.274) 1.625 2.349 ( -0.403 0.035 0.207) 0.455 2.372 ( -2.068 0.685 1.133) 2.455 2.416 ( -2.112 -0.609 1.410) 2.612 2.428 ( -2.257 1.360 -2.603) 3.704 2.450 ( -0.494 -0.015 -2.286) 2.339 2.468 ( -2.230 -0.430 0.315) 2.293 2.484 ( -1.354 1.073 -1.352) 2.194 2.511 ( -0.510 2.324 0.072) 2.381 2.540 ( -0.870 0.416 -0.289) 1.006 2.560 ( 1.535 0.654 -1.792) 2.449 2.588 ( -1.158 -2.568 -0.009) 2.817 2.628 ( 0.110 -0.213 -0.941) 0.971 2.646 ( 0.416 2.692 -2.194) 3.498 2.658 ( -3.034 -2.770 0.491) 4.137 2.681 ( -0.926 -2.322 -0.526) 2.555 2.696 ( -1.142 -0.717 1.237) 1.830 2.716 ( -2.176 -1.598 2.690) 3.811 2.750 ( -2.105 -2.494 -0.957) 3.401 2.772 ( -0.057 -1.257 0.110) 1.263 2.804 ( -1.622 -2.755 1.243) 3.430 2.823 ( -0.947 0.800 0.207) 1.256 2.861 ( -2.388 -1.067 -0.146) 2.620 2.885 ( 1.236 2.134 0.636) 2.547 2.910 ( 0.929 -0.395 4.094) 4.217 2.957 ( 0.789 0.521 1.397) 1.687 2.978 ( 0.091 1.379 2.126) 2.535 2.999 ( 1.240 0.553 2.144) 2.538 3.029 ( 1.623 -2.148 3.339) 4.289 3.042 ( 1.464 3.514 1.536) 4.105 3.065 ( -0.223 1.263 3.411) 3.644 3.080 ( -0.030 2.573 1.386) 2.923 3.119 ( -0.489 0.272 -1.220) 1.342 3.135 ( -1.454 -0.610 2.687) 3.115 3.153 ( -1.297 -0.202 0.138) 1.320 3.189 ( -1.812 -1.363 0.896) 2.438 3.219 ( 1.368 0.467 3.364) 3.661 3.246 ( -1.934 -1.830 1.749) 3.186 3.288 ( -0.774 0.918 1.293) 1.764 3.315 ( 0.467 1.324 2.596) 2.951 3.355 ( 1.580 0.964 1.201) 2.207 3.381 ( -1.374 1.865 0.682) 2.415 3.392 ( -1.862 0.553 1.464) 2.432 3.409 ( 0.772 1.832 0.194) 1.998 3.435 ( 0.481 2.342 0.134) 2.395 3.459 ( 0.177 0.324 -0.042) 0.371 3.484 ( 0.011 0.018 -0.642) 0.642 3.518 ( -0.856 1.493 0.305) 1.748 3.548 ( -0.632 0.333 2.555) 2.653 3.570 ( -0.108 0.396 0.195) 0.455 3.576 ( -0.860 1.740 0.723) 2.071 3.592 ( -0.183 -1.878 1.645) 2.503 3.608 ( -0.340 -1.614 -0.963) 1.910 3.630 ( -0.019 -0.387 -0.738) 0.833 3.652 ( 0.042 0.032 0.877) 0.879 3.698 ( 1.502 -1.017 0.702) 1.945 3.706 ( 0.382 -0.790 -2.027) 2.209 3.729 ( -0.197 -1.865 -0.638) 1.981 3.740 ( 0.600 -1.628 -1.704) 2.431 3.763 ( 1.838 0.028 -1.109) 2.147 3.781 ( 2.178 -0.699 0.341) 2.313 3.819 ( 0.419 0.483 -2.457) 2.539 3.844 ( 0.267 1.662 -0.741) 1.839 3.853 ( 0.822 -0.028 -1.256) 1.501 3.879 ( 1.202 1.117 -2.353) 2.869 3.894 ( 0.645 -0.093 0.679) 0.941 3.916 ( 0.219 -1.730 -2.684) 3.200 3.933 ( -0.345 1.049 0.206) 1.123 3.954 ( 0.081 0.312 -1.028) 1.077 3.971 ( 0.331 -2.277 -0.798) 2.435 3.986 ( 0.577 -1.417 -0.614) 1.649 4.016 ( -0.136 -0.138 0.710) 0.736 4.044 ( 0.059 -1.792 -1.555) 2.374 4.051 ( -0.457 0.492 -0.337) 0.752 4.070 ( -0.446 -0.420 0.585) 0.847 4.089 ( 0.406 0.041 -1.330) 1.391 4.105 ( -0.280 0.062 -1.300) 1.332 4.129 ( 3.175 0.144 -0.480) 3.215 4.150 ( 0.078 -0.226 -0.454) 0.513 4.161 ( -0.141 0.718 -0.374) 0.822 4.184 ( 1.299 -0.828 -0.659) 1.676 4.205 ( 0.511 0.828 -1.689) 1.949 4.233 ( -0.432 -0.292 -1.614) 1.697 4.254 ( -1.001 0.931 -0.525) 1.465 4.274 ( -0.694 0.246 -1.124) 1.344 4.304 ( 1.472 1.600 -0.811) 2.320 4.322 ( 0.725 1.589 -1.055) 2.040 4.335 ( 0.624 0.406 -1.238) 1.445 4.357 ( 0.279 -1.121 1.089) 1.588 4.382 ( -1.094 -1.025 1.172) 1.903 4.391 ( -1.488 -0.948 0.053) 1.765 4.439 ( 0.275 0.994 -1.659) 1.953 4.458 ( 0.580 -0.055 -2.231) 2.306 4.470 ( 0.297 0.242 -1.660) 1.704 4.484 ( -1.457 0.868 -1.448) 2.230 4.502 ( -0.346 0.946 -0.831) 1.306 4.517 ( 0.619 0.093 -0.367) 0.726 4.560 ( -1.114 0.913 -0.082) 1.443 4.591 ( -0.056 -0.799 0.324) 0.864 4.618 ( 0.675 -0.009 0.159) 0.693 4.634 ( -0.290 -2.262 -0.017) 2.281 4.644 ( 1.583 0.064 -0.074) 1.586 4.695 ( -0.814 -3.474 1.100) 3.734 4.800 ( 2.331 1.612 -0.916) 2.979 4.811 ( 2.243 0.345 -1.245) 2.588 4.839 ( -0.204 0.914 -0.641) 1.135 4.871 ( 0.433 1.314 -0.513) 1.475 4.877 ( -0.410 0.059 -1.168) 1.239 4.922 ( -0.447 -1.026 -1.087) 1.560 4.972 ( -0.671 1.357 -1.239) 1.956 4.993 ( -1.263 -0.865 -0.866) 1.759 5.275 ( 0.048 0.342 0.505) 0.612 5.283 ( 0.196 -0.254 0.635) 0.712 5.313 ( -1.666 0.739 0.259) 1.841 5.329 ( -1.803 -0.664 -0.417) 1.966 5.438 ( 0.546 2.149 -0.827) 2.367 5.452 ( 0.203 0.814 -0.236) 0.872 5.474 ( 0.041 -1.068 -0.043) 1.070 5.480 ( -0.215 -1.388 -0.640) 1.543 5.575 ( 0.252 0.424 0.459) 0.674 5.582 ( -0.032 -0.035 0.508) 0.510 5.596 ( 0.211 0.137 0.297) 0.389 5.611 ( -0.397 -1.698 0.671) 1.868 5.807 ( 0.779 0.728 -1.123) 1.549 5.825 ( 0.137 -0.953 -1.613) 1.879 5.896 ( -0.415 -0.220 -0.046) 0.472 5.905 ( -0.853 -0.822 -0.381) 1.245 5.983 ( -0.284 3.150 -0.698) 3.239 6.007 ( -1.632 2.577 -2.195) 3.758 6.054 ( -0.225 1.735 0.882) 1.959 6.084 ( -1.823 2.885 -0.843) 3.516 6.115 ( 0.368 -4.300 -0.629) 4.361 6.169 ( -1.930 -4.401 -1.773) 5.122 6.290 ( -0.729 2.122 0.370) 2.274 6.308 ( -2.089 0.518 0.177) 2.159 6.825 ( -0.137 1.037 0.778) 1.303 6.839 ( -0.699 0.542 1.451) 1.699 6.859 ( -0.085 -0.391 0.068) 0.406 6.877 ( -1.633 -1.245 1.611) 2.610 7.180 ( 0.384 0.480 0.013) 0.615 7.193 ( -0.052 -0.709 0.112) 0.719 7.233 ( 0.193 0.602 0.537) 0.829 7.243 ( 0.245 -0.376 0.433) 0.624 7.263 ( 0.160 0.686 0.086) 0.710 7.280 ( -0.186 -0.806 -0.280) 0.873 7.380 ( 1.860 0.004 -1.585) 2.443 7.391 ( 1.968 -1.034 -2.546) 3.380 ======================= Grid point 22 (12/24) ======================= q-point: (-0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( -8.425 3.702 2.820) 9.625 0.861 ( 8.425 3.702 2.820) 9.625 0.941 ( -8.572 4.994 2.245) 10.171 0.941 ( 8.572 4.994 2.245) 10.171 1.090 ( -3.382 -3.800 0.127) 5.089 1.090 ( 3.382 -3.800 0.127) 5.089 1.102 ( -7.401 -3.916 3.999) 9.279 1.102 ( 7.401 -3.916 3.999) 9.279 1.218 ( -4.484 -4.040 1.151) 6.144 1.218 ( 4.484 -4.040 1.151) 6.144 1.392 ( -2.732 0.716 0.975) 2.988 1.392 ( 2.732 0.716 0.975) 2.988 1.466 ( -2.294 -2.226 1.887) 3.712 1.466 ( 2.294 -2.226 1.887) 3.712 1.568 ( -1.169 1.991 -3.701) 4.362 1.568 ( 1.169 1.991 -3.701) 4.362 1.618 ( -1.911 0.760 -2.496) 3.234 1.618 ( 1.911 0.760 -2.496) 3.234 1.710 ( -6.586 3.060 2.796) 7.782 1.710 ( 6.586 3.060 2.796) 7.782 1.751 ( -2.665 -0.102 0.591) 2.731 1.751 ( 2.665 -0.102 0.591) 2.731 1.791 ( -2.552 3.098 2.613) 4.789 1.791 ( 2.552 3.098 2.613) 4.789 1.847 ( -2.673 1.199 0.219) 2.938 1.847 ( 2.673 1.199 0.219) 2.938 1.914 ( -3.138 -0.904 0.714) 3.343 1.914 ( 3.138 -0.904 0.714) 3.343 1.966 ( -0.873 -0.598 -2.203) 2.444 1.966 ( 0.873 -0.598 -2.203) 2.444 2.025 ( -1.537 1.678 1.401) 2.672 2.025 ( 1.537 1.678 1.401) 2.672 2.077 ( -1.129 -0.378 -0.775) 1.421 2.077 ( 1.129 -0.378 -0.775) 1.421 2.101 ( -2.010 1.034 -0.576) 2.333 2.101 ( 2.010 1.034 -0.576) 2.333 2.147 ( -1.565 -0.441 1.192) 2.016 2.147 ( 1.565 -0.441 1.192) 2.016 2.190 ( -2.071 1.574 -1.064) 2.810 2.190 ( 2.071 1.574 -1.064) 2.810 2.250 ( -1.667 0.834 0.479) 1.924 2.250 ( 1.667 0.834 0.479) 1.924 2.270 ( -4.070 -0.738 -0.237) 4.144 2.270 ( 4.070 -0.738 -0.237) 4.144 2.302 ( -2.392 0.586 -0.132) 2.466 2.302 ( 2.392 0.586 -0.132) 2.466 2.334 ( -2.388 -1.652 0.804) 3.013 2.334 ( 2.388 -1.652 0.804) 3.013 2.401 ( -3.129 -1.829 0.521) 3.662 2.401 ( 3.129 -1.829 0.521) 3.662 2.441 ( -2.573 -3.137 2.766) 4.910 2.441 ( 2.573 -3.137 2.766) 4.910 2.495 ( -3.687 -1.754 -1.568) 4.374 2.495 ( 3.687 -1.754 -1.568) 4.374 2.535 ( -1.253 -0.159 -1.475) 1.942 2.535 ( 1.253 -0.159 -1.475) 1.942 2.589 ( -2.616 -0.566 -0.979) 2.850 2.589 ( 2.616 -0.566 -0.979) 2.850 2.658 ( -0.929 -0.227 -0.378) 1.028 2.658 ( 0.929 -0.227 -0.378) 1.028 2.675 ( -0.898 -0.046 -1.411) 1.673 2.675 ( 0.898 -0.046 -1.411) 1.673 2.718 ( -1.161 -2.236 0.102) 2.522 2.718 ( 1.161 -2.236 0.102) 2.522 2.776 ( -1.684 1.660 -0.801) 2.496 2.776 ( 1.684 1.660 -0.801) 2.496 2.824 ( -1.420 -1.777 0.865) 2.434 2.824 ( 1.420 -1.777 0.865) 2.434 2.913 ( -1.572 2.269 3.350) 4.341 2.913 ( 1.572 2.269 3.350) 4.341 2.958 ( -0.628 -0.109 1.591) 1.713 2.958 ( 0.628 -0.109 1.591) 1.713 3.019 ( -1.127 2.111 3.802) 4.493 3.019 ( 1.127 2.111 3.802) 4.493 3.079 ( -1.338 0.184 2.723) 3.040 3.079 ( 1.338 0.184 2.723) 3.040 3.102 ( -2.278 -0.667 2.053) 3.138 3.102 ( 2.278 -0.667 2.053) 3.138 3.144 ( -1.658 -3.330 0.046) 3.721 3.144 ( 1.658 -3.330 0.046) 3.721 3.194 ( -2.536 2.289 -0.025) 3.417 3.194 ( 2.536 2.289 -0.025) 3.417 3.261 ( -1.974 3.751 2.655) 5.001 3.261 ( 1.974 3.751 2.655) 5.001 3.332 ( -2.521 0.291 1.838) 3.133 3.332 ( 2.521 0.291 1.838) 3.133 3.383 ( -0.838 2.517 1.360) 2.981 3.383 ( 0.838 2.517 1.360) 2.981 3.403 ( -2.166 1.083 -1.503) 2.850 3.403 ( 2.166 1.083 -1.503) 2.850 3.484 ( -1.958 -1.116 -0.618) 2.337 3.484 ( 1.958 -1.116 -0.618) 2.337 3.508 ( -1.664 1.850 0.301) 2.507 3.508 ( 1.664 1.850 0.301) 2.507 3.567 ( -0.746 -1.452 2.015) 2.593 3.567 ( 0.746 -1.452 2.015) 2.593 3.608 ( -1.726 0.342 2.076) 2.721 3.608 ( 1.726 0.342 2.076) 2.721 3.653 ( -0.704 -0.048 -1.840) 1.971 3.653 ( 0.704 -0.048 -1.840) 1.971 3.689 ( -1.495 -2.365 -0.802) 2.911 3.689 ( 1.495 -2.365 -0.802) 2.911 3.755 ( -0.764 -1.646 -2.429) 3.032 3.755 ( 0.764 -1.646 -2.429) 3.032 3.789 ( -0.975 0.741 -1.709) 2.102 3.789 ( 0.975 0.741 -1.709) 2.102 3.851 ( -1.746 0.047 -1.525) 2.319 3.851 ( 1.746 0.047 -1.525) 2.319 3.881 ( -1.480 -1.751 0.857) 2.448 3.881 ( 1.480 -1.751 0.857) 2.448 3.895 ( -0.685 -0.599 0.614) 1.098 3.895 ( 0.685 -0.599 0.614) 1.098 3.943 ( -1.300 0.679 -0.577) 1.576 3.943 ( 1.300 0.679 -0.577) 1.576 3.983 ( -1.423 -0.509 -0.014) 1.511 3.983 ( 1.423 -0.509 -0.014) 1.511 4.022 ( -1.298 1.476 -0.789) 2.118 4.022 ( 1.298 1.476 -0.789) 2.118 4.056 ( -0.598 -0.369 -0.518) 0.874 4.056 ( 0.598 -0.369 -0.518) 0.874 4.097 ( -1.433 -1.806 -0.863) 2.462 4.097 ( 1.433 -1.806 -0.863) 2.462 4.162 ( -0.733 1.904 -0.007) 2.040 4.162 ( 0.733 1.904 -0.007) 2.040 4.188 ( -1.234 -0.379 -1.744) 2.170 4.188 ( 1.234 -0.379 -1.744) 2.170 4.218 ( -1.126 0.718 -1.690) 2.154 4.218 ( 1.126 0.718 -1.690) 2.154 4.253 ( -1.360 -1.987 -1.236) 2.706 4.253 ( 1.360 -1.987 -1.236) 2.706 4.328 ( -0.268 1.498 -0.496) 1.601 4.328 ( 0.268 1.498 -0.496) 1.601 4.346 ( -0.652 0.472 0.504) 0.949 4.346 ( 0.652 0.472 0.504) 0.949 4.375 ( -0.608 -0.629 -0.646) 1.087 4.375 ( 0.608 -0.629 -0.646) 1.087 4.449 ( -0.888 0.939 -1.157) 1.735 4.449 ( 0.888 0.939 -1.157) 1.735 4.473 ( -0.578 -1.099 -1.209) 1.733 4.473 ( 0.578 -1.099 -1.209) 1.733 4.522 ( -1.940 1.612 -2.176) 3.331 4.522 ( 1.940 1.612 -2.176) 3.331 4.561 ( -2.588 -0.378 -0.021) 2.615 4.561 ( 2.588 -0.378 -0.021) 2.615 4.632 ( -0.455 -0.633 0.461) 0.906 4.632 ( 0.455 -0.633 0.461) 0.906 4.670 ( -1.126 -1.929 0.089) 2.235 4.670 ( 1.126 -1.929 0.089) 2.235 4.835 ( -0.095 2.253 -0.793) 2.390 4.835 ( 0.095 2.253 -0.793) 2.390 4.848 ( -1.603 1.425 -1.164) 2.441 4.848 ( 1.603 1.425 -1.164) 2.441 4.902 ( -1.541 -1.831 -0.930) 2.567 4.902 ( 1.541 -1.831 -0.930) 2.567 4.967 ( -0.640 0.392 -0.861) 1.142 4.967 ( 0.640 0.392 -0.861) 1.142 5.282 ( -0.648 0.678 0.698) 1.169 5.282 ( 0.648 0.678 0.698) 1.169 5.298 ( -0.875 -0.552 0.210) 1.055 5.298 ( 0.875 -0.552 0.210) 1.055 5.449 ( -0.465 1.228 -0.603) 1.446 5.449 ( 0.465 1.228 -0.603) 1.446 5.477 ( -0.165 -0.854 -0.305) 0.922 5.477 ( 0.165 -0.854 -0.305) 0.922 5.580 ( -0.182 0.048 0.543) 0.574 5.580 ( 0.182 0.048 0.543) 0.574 5.603 ( -0.408 -0.569 0.210) 0.731 5.603 ( 0.408 -0.569 0.210) 0.731 5.823 ( -0.506 -0.276 -1.304) 1.426 5.823 ( 0.506 -0.276 -1.304) 1.426 5.891 ( -0.203 -0.293 -0.214) 0.416 5.891 ( 0.203 -0.293 -0.214) 0.416 5.983 ( -0.462 2.923 -0.737) 3.050 5.983 ( 0.462 2.923 -0.737) 3.050 6.058 ( -0.664 1.865 0.430) 2.026 6.058 ( 0.664 1.865 0.430) 2.026 6.131 ( -1.358 -4.570 -1.278) 4.936 6.131 ( 1.358 -4.570 -1.278) 4.936 6.285 ( -0.333 1.259 0.565) 1.420 6.285 ( 0.333 1.259 0.565) 1.420 6.827 ( -0.366 0.477 1.102) 1.255 6.827 ( 0.366 0.477 1.102) 1.255 6.860 ( -0.251 -0.484 0.366) 0.657 6.860 ( 0.251 -0.484 0.366) 0.657 7.188 ( -0.360 -0.011 0.040) 0.362 7.188 ( 0.360 -0.011 0.040) 0.362 7.240 ( -0.410 0.024 0.737) 0.844 7.240 ( 0.410 0.024 0.737) 0.844 7.271 ( -0.527 0.090 -0.226) 0.581 7.271 ( 0.527 0.090 -0.226) 0.581 7.406 ( -0.458 -0.475 -2.219) 2.315 7.406 ( 0.458 -0.475 -2.219) 2.315 ======================= Grid point 30 (13/24) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( 0.000 0.000 5.093) 5.093 0.803 ( 0.000 0.000 17.369) 17.369 0.892 ( 0.000 0.000 1.181) 1.181 1.013 ( 0.000 0.000 10.151) 10.151 1.038 ( 0.000 0.000 8.977) 8.977 1.115 ( 0.000 0.000 0.373) 0.373 1.192 ( 0.000 0.000 0.753) 0.753 1.244 ( 0.000 0.000 -0.776) 0.776 1.306 ( 0.000 0.000 -3.982) 3.982 1.330 ( 0.000 0.000 11.478) 11.478 1.347 ( 0.000 0.000 1.922) 1.922 1.471 ( 0.000 0.000 -3.192) 3.192 1.527 ( 0.000 0.000 -1.316) 1.316 1.528 ( 0.000 0.000 4.264) 4.264 1.564 ( 0.000 0.000 -6.036) 6.036 1.567 ( 0.000 0.000 -5.032) 5.032 1.614 ( 0.000 0.000 1.246) 1.246 1.641 ( 0.000 0.000 -4.169) 4.169 1.665 ( 0.000 0.000 2.471) 2.471 1.714 ( 0.000 0.000 -4.796) 4.796 1.759 ( 0.000 0.000 1.124) 1.124 1.767 ( 0.000 0.000 -1.382) 1.382 1.777 ( 0.000 0.000 6.984) 6.984 1.814 ( 0.000 0.000 0.370) 0.370 1.824 ( 0.000 0.000 2.634) 2.634 1.877 ( 0.000 0.000 5.187) 5.187 1.882 ( 0.000 0.000 2.115) 2.115 1.910 ( 0.000 0.000 -2.142) 2.142 1.951 ( 0.000 0.000 0.196) 0.196 1.962 ( 0.000 0.000 -0.332) 0.332 1.998 ( 0.000 0.000 -1.303) 1.303 2.025 ( 0.000 0.000 -4.391) 4.391 2.061 ( 0.000 0.000 -2.131) 2.131 2.072 ( 0.000 0.000 -0.662) 0.662 2.119 ( 0.000 0.000 -0.655) 0.655 2.130 ( 0.000 0.000 -2.571) 2.571 2.140 ( 0.000 0.000 -2.264) 2.264 2.165 ( 0.000 0.000 -0.537) 0.537 2.169 ( 0.000 0.000 2.928) 2.928 2.185 ( 0.000 0.000 -0.425) 0.425 2.194 ( 0.000 0.000 -2.722) 2.722 2.241 ( 0.000 0.000 -3.386) 3.386 2.250 ( 0.000 0.000 0.249) 0.249 2.266 ( 0.000 0.000 -0.360) 0.360 2.281 ( 0.000 0.000 -0.828) 0.828 2.312 ( 0.000 0.000 3.836) 3.836 2.351 ( 0.000 0.000 0.948) 0.948 2.369 ( 0.000 0.000 -2.823) 2.823 2.388 ( 0.000 0.000 -1.865) 1.865 2.413 ( 0.000 0.000 -3.052) 3.052 2.427 ( 0.000 0.000 -1.171) 1.171 2.432 ( 0.000 0.000 3.643) 3.643 2.444 ( 0.000 0.000 -3.064) 3.064 2.512 ( 0.000 0.000 4.191) 4.191 2.515 ( 0.000 0.000 -0.384) 0.384 2.585 ( 0.000 0.000 0.173) 0.173 2.594 ( 0.000 0.000 -0.585) 0.585 2.636 ( 0.000 0.000 -2.382) 2.382 2.648 ( 0.000 0.000 -5.683) 5.683 2.710 ( 0.000 0.000 -1.527) 1.527 2.739 ( 0.000 0.000 -0.294) 0.294 2.741 ( 0.000 0.000 4.584) 4.584 2.782 ( 0.000 0.000 6.141) 6.141 2.791 ( 0.000 0.000 1.262) 1.262 2.797 ( 0.000 0.000 -0.528) 0.528 2.826 ( 0.000 0.000 -4.516) 4.516 2.861 ( 0.000 0.000 2.625) 2.625 2.894 ( 0.000 0.000 -0.760) 0.760 2.934 ( 0.000 0.000 4.844) 4.844 2.977 ( 0.000 0.000 4.123) 4.123 2.978 ( 0.000 0.000 6.812) 6.812 3.014 ( 0.000 0.000 5.775) 5.775 3.032 ( 0.000 0.000 3.912) 3.912 3.054 ( 0.000 0.000 -0.550) 0.550 3.089 ( 0.000 0.000 3.358) 3.358 3.092 ( 0.000 0.000 0.687) 0.687 3.127 ( 0.000 0.000 4.957) 4.957 3.165 ( 0.000 0.000 1.126) 1.126 3.186 ( 0.000 0.000 -3.181) 3.181 3.202 ( 0.000 0.000 -4.152) 4.152 3.208 ( 0.000 0.000 3.082) 3.082 3.242 ( 0.000 0.000 -6.608) 6.608 3.257 ( 0.000 0.000 3.519) 3.519 3.264 ( 0.000 0.000 0.610) 0.610 3.303 ( 0.000 0.000 3.791) 3.791 3.349 ( 0.000 0.000 1.363) 1.363 3.398 ( 0.000 0.000 1.153) 1.153 3.416 ( 0.000 0.000 -1.287) 1.287 3.436 ( 0.000 0.000 2.103) 2.103 3.479 ( 0.000 0.000 -0.034) 0.034 3.489 ( 0.000 0.000 6.221) 6.221 3.505 ( 0.000 0.000 0.752) 0.752 3.529 ( 0.000 0.000 1.838) 1.838 3.541 ( 0.000 0.000 1.150) 1.150 3.543 ( 0.000 0.000 -4.953) 4.953 3.555 ( 0.000 0.000 1.303) 1.303 3.579 ( 0.000 0.000 -6.118) 6.118 3.596 ( 0.000 0.000 -1.425) 1.425 3.634 ( 0.000 0.000 -5.445) 5.445 3.646 ( 0.000 0.000 2.024) 2.024 3.668 ( 0.000 0.000 0.085) 0.085 3.685 ( 0.000 0.000 -1.680) 1.680 3.693 ( 0.000 0.000 -1.992) 1.992 3.747 ( 0.000 0.000 -0.938) 0.938 3.757 ( 0.000 0.000 4.656) 4.656 3.767 ( 0.000 0.000 1.485) 1.485 3.820 ( 0.000 0.000 2.026) 2.026 3.822 ( 0.000 0.000 -2.931) 2.931 3.843 ( 0.000 0.000 -4.701) 4.701 3.871 ( 0.000 0.000 3.208) 3.208 3.892 ( 0.000 0.000 2.967) 2.967 3.895 ( 0.000 0.000 -0.542) 0.542 3.914 ( 0.000 0.000 1.386) 1.386 3.925 ( 0.000 0.000 -1.711) 1.711 3.932 ( 0.000 0.000 4.955) 4.955 3.982 ( 0.000 0.000 -3.908) 3.908 4.020 ( 0.000 0.000 -1.327) 1.327 4.027 ( 0.000 0.000 -2.884) 2.884 4.049 ( 0.000 0.000 -4.271) 4.271 4.061 ( 0.000 0.000 -1.219) 1.219 4.094 ( 0.000 0.000 -1.011) 1.011 4.096 ( 0.000 0.000 1.800) 1.800 4.115 ( 0.000 0.000 0.424) 0.424 4.116 ( 0.000 0.000 -2.327) 2.327 4.138 ( 0.000 0.000 1.333) 1.333 4.142 ( 0.000 0.000 -1.284) 1.284 4.169 ( 0.000 0.000 1.520) 1.520 4.179 ( 0.000 0.000 -0.203) 0.203 4.206 ( 0.000 0.000 -0.686) 0.686 4.248 ( 0.000 0.000 -2.315) 2.315 4.283 ( 0.000 0.000 -1.509) 1.509 4.283 ( 0.000 0.000 -1.147) 1.147 4.342 ( 0.000 0.000 -5.135) 5.135 4.345 ( 0.000 0.000 1.099) 1.099 4.372 ( 0.000 0.000 -3.563) 3.563 4.379 ( 0.000 0.000 -0.941) 0.941 4.411 ( 0.000 0.000 -1.430) 1.430 4.417 ( 0.000 0.000 -0.135) 0.135 4.430 ( 0.000 0.000 -0.276) 0.276 4.449 ( 0.000 0.000 -0.013) 0.013 4.487 ( 0.000 0.000 -3.377) 3.377 4.503 ( 0.000 0.000 1.666) 1.666 4.571 ( 0.000 0.000 -0.867) 0.867 4.599 ( 0.000 0.000 -0.373) 0.373 4.601 ( 0.000 0.000 1.118) 1.118 4.615 ( 0.000 0.000 -1.204) 1.204 4.680 ( 0.000 0.000 -0.808) 0.808 4.754 ( 0.000 0.000 0.206) 0.206 4.762 ( 0.000 0.000 3.392) 3.392 4.806 ( 0.000 0.000 -0.152) 0.152 4.816 ( 0.000 0.000 -0.841) 0.841 4.828 ( 0.000 0.000 -2.175) 2.175 4.883 ( 0.000 0.000 -1.501) 1.501 4.893 ( 0.000 0.000 -1.214) 1.214 4.924 ( 0.000 0.000 0.207) 0.207 5.008 ( 0.000 0.000 -0.320) 0.320 5.288 ( 0.000 0.000 0.413) 0.413 5.289 ( 0.000 0.000 0.765) 0.765 5.325 ( 0.000 0.000 -0.337) 0.337 5.342 ( 0.000 0.000 -0.884) 0.884 5.388 ( 0.000 0.000 -0.171) 0.171 5.435 ( 0.000 0.000 -0.222) 0.222 5.482 ( 0.000 0.000 -0.209) 0.209 5.488 ( 0.000 0.000 -0.377) 0.377 5.572 ( 0.000 0.000 0.133) 0.133 5.582 ( 0.000 0.000 0.265) 0.265 5.602 ( 0.000 0.000 -0.187) 0.187 5.654 ( 0.000 0.000 -0.598) 0.598 5.772 ( 0.000 0.000 -1.506) 1.506 5.816 ( 0.000 0.000 -1.190) 1.190 5.854 ( 0.000 0.000 -1.740) 1.740 5.861 ( 0.000 0.000 -0.944) 0.944 5.977 ( 0.000 0.000 -1.412) 1.412 6.013 ( 0.000 0.000 -0.176) 0.176 6.036 ( 0.000 0.000 1.795) 1.795 6.043 ( 0.000 0.000 -1.122) 1.122 6.149 ( 0.000 0.000 -3.194) 3.194 6.250 ( 0.000 0.000 1.053) 1.053 6.266 ( 0.000 0.000 -2.854) 2.854 6.293 ( 0.000 0.000 1.382) 1.382 6.826 ( 0.000 0.000 0.849) 0.849 6.856 ( 0.000 0.000 -0.726) 0.726 6.872 ( 0.000 0.000 2.056) 2.056 6.958 ( 0.000 0.000 -0.824) 0.824 7.168 ( 0.000 0.000 -0.028) 0.028 7.210 ( 0.000 0.000 -0.266) 0.266 7.232 ( 0.000 0.000 1.017) 1.017 7.238 ( 0.000 0.000 0.200) 0.200 7.278 ( 0.000 0.000 0.592) 0.592 7.291 ( 0.000 0.000 -0.520) 0.520 7.294 ( 0.000 0.000 -0.967) 0.967 7.339 ( 0.000 0.000 -1.331) 1.331 ======================= Grid point 31 (14/24) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 5.089 0.000 2.501) 5.671 0.840 ( 4.319 0.000 13.806) 14.466 0.899 ( -0.298 0.000 -0.835) 0.886 1.050 ( -0.629 0.000 5.136) 5.174 1.073 ( 3.104 0.000 5.458) 6.279 1.135 ( 4.328 0.000 2.523) 5.009 1.203 ( 1.254 0.000 1.348) 1.841 1.264 ( 1.665 0.000 -1.084) 1.986 1.311 ( 0.282 0.000 0.212) 0.353 1.362 ( 1.753 0.000 2.079) 2.720 1.425 ( -3.997 0.000 0.730) 4.063 1.436 ( -2.173 0.000 0.463) 2.221 1.455 ( -1.753 0.000 -0.450) 1.810 1.486 ( -2.795 0.000 -3.550) 4.518 1.542 ( -2.083 0.000 -1.031) 2.324 1.553 ( -2.675 0.000 1.051) 2.874 1.575 ( 1.898 0.000 5.557) 5.872 1.585 ( 1.499 0.000 5.620) 5.816 1.630 ( -2.029 0.000 1.441) 2.489 1.716 ( -1.943 0.000 -0.680) 2.059 1.736 ( -2.557 0.000 0.563) 2.619 1.754 ( -1.153 0.000 -3.012) 3.225 1.761 ( 0.665 0.000 -0.064) 0.668 1.784 ( 1.082 0.000 -0.766) 1.326 1.832 ( 0.515 0.000 -2.321) 2.378 1.897 ( -0.577 0.000 -2.339) 2.410 1.908 ( -3.269 0.000 -1.316) 3.524 1.923 ( -2.543 0.000 0.324) 2.564 1.951 ( -1.006 0.000 2.320) 2.529 1.963 ( -0.239 0.000 -1.923) 1.937 1.984 ( 1.404 0.000 1.683) 2.192 2.015 ( -0.867 0.000 -1.620) 1.837 2.060 ( 0.874 0.000 -1.285) 1.555 2.070 ( -2.087 0.000 -3.623) 4.181 2.077 ( -0.960 0.000 0.356) 1.024 2.099 ( 2.514 0.000 -1.207) 2.789 2.103 ( -0.966 0.000 0.078) 0.969 2.144 ( -0.679 0.000 0.583) 0.895 2.182 ( 1.482 0.000 -1.859) 2.377 2.221 ( -0.632 0.000 -2.905) 2.973 2.233 ( 2.057 0.000 -0.648) 2.157 2.249 ( 2.284 0.000 -0.906) 2.457 2.268 ( 3.019 0.000 3.253) 4.438 2.278 ( -1.081 0.000 1.868) 2.158 2.311 ( 1.678 0.000 1.015) 1.961 2.327 ( -0.978 0.000 -2.780) 2.947 2.342 ( -0.498 0.000 -0.662) 0.829 2.365 ( 3.072 0.000 0.328) 3.090 2.395 ( -0.831 0.000 -3.687) 3.780 2.407 ( -0.005 0.000 -1.478) 1.478 2.446 ( -0.428 0.000 2.529) 2.565 2.475 ( 2.333 0.000 -0.885) 2.495 2.495 ( 0.053 0.000 1.608) 1.609 2.528 ( 3.243 0.000 0.426) 3.271 2.531 ( 0.478 0.000 0.742) 0.882 2.584 ( 0.846 0.000 -0.992) 1.304 2.593 ( -1.785 0.000 -1.516) 2.342 2.607 ( -0.273 0.000 2.267) 2.283 2.641 ( 0.058 0.000 1.573) 1.574 2.675 ( -2.668 0.000 2.039) 3.358 2.707 ( -3.236 0.000 0.657) 3.302 2.732 ( -2.830 0.000 4.361) 5.198 2.776 ( 0.611 0.000 -0.623) 0.873 2.806 ( 1.819 0.000 1.890) 2.623 2.823 ( 3.061 0.000 3.596) 4.722 2.844 ( -3.010 0.000 1.261) 3.264 2.858 ( 2.617 0.000 -2.636) 3.714 2.897 ( 0.936 0.000 -1.033) 1.394 2.914 ( -0.712 0.000 2.441) 2.542 2.964 ( -0.098 0.000 6.558) 6.559 2.988 ( 0.481 0.000 1.544) 1.617 3.010 ( 0.149 0.000 4.141) 4.144 3.024 ( 2.202 0.000 2.092) 3.037 3.029 ( -3.350 0.000 2.589) 4.234 3.077 ( 0.181 0.000 2.142) 2.150 3.081 ( 0.084 0.000 2.688) 2.690 3.134 ( -0.926 0.000 2.900) 3.044 3.143 ( -1.006 0.000 -0.616) 1.180 3.163 ( -2.731 0.000 1.782) 3.261 3.170 ( -2.176 0.000 -8.090) 8.378 3.224 ( 0.559 0.000 1.242) 1.363 3.248 ( 1.871 0.000 1.739) 2.555 3.254 ( -0.536 0.000 1.434) 1.531 3.282 ( -2.835 0.000 -1.190) 3.075 3.292 ( -1.762 0.000 -1.550) 2.347 3.323 ( -1.312 0.000 1.573) 2.048 3.376 ( -3.519 0.000 -1.482) 3.818 3.385 ( -0.685 0.000 1.938) 2.055 3.419 ( -1.880 0.000 0.505) 1.947 3.441 ( -1.164 0.000 1.989) 2.305 3.451 ( -0.568 0.000 0.202) 0.603 3.492 ( -1.154 0.000 1.060) 1.567 3.501 ( 1.556 0.000 2.184) 2.681 3.523 ( -0.479 0.000 -0.450) 0.657 3.548 ( -1.031 0.000 -0.312) 1.077 3.561 ( 0.056 0.000 2.327) 2.328 3.600 ( 1.579 0.000 -3.812) 4.127 3.606 ( -1.477 0.000 -4.639) 4.869 3.635 ( 0.736 0.000 -0.204) 0.764 3.680 ( 1.037 0.000 -0.943) 1.402 3.696 ( -0.058 0.000 -0.064) 0.086 3.705 ( 1.455 0.000 0.234) 1.474 3.732 ( -0.851 0.000 -1.389) 1.629 3.762 ( 1.895 0.000 1.041) 2.162 3.772 ( 3.886 0.000 -0.746) 3.957 3.791 ( 2.152 0.000 0.068) 2.153 3.818 ( 0.498 0.000 2.133) 2.191 3.829 ( 1.136 0.000 -1.124) 1.598 3.836 ( -0.909 0.000 -2.216) 2.395 3.858 ( 0.127 0.000 2.345) 2.349 3.873 ( 1.690 0.000 -0.975) 1.951 3.910 ( 0.844 0.000 0.650) 1.065 3.935 ( 2.167 0.000 1.111) 2.435 3.944 ( 0.317 0.000 1.395) 1.431 3.978 ( 1.118 0.000 -0.105) 1.122 3.989 ( 0.312 0.000 -1.516) 1.548 4.023 ( -0.800 0.000 -1.673) 1.855 4.037 ( 0.781 0.000 -0.009) 0.781 4.067 ( 0.408 0.000 -0.927) 1.013 4.069 ( 0.692 0.000 -2.310) 2.411 4.086 ( 1.225 0.000 0.228) 1.246 4.103 ( -1.308 0.000 0.877) 1.575 4.114 ( 1.032 0.000 -0.077) 1.035 4.127 ( 0.056 0.000 -0.064) 0.086 4.132 ( -0.120 0.000 -0.592) 0.604 4.142 ( -0.736 0.000 -1.791) 1.936 4.169 ( 0.969 0.000 0.558) 1.118 4.201 ( 1.466 0.000 -2.045) 2.516 4.216 ( 0.647 0.000 -1.153) 1.322 4.241 ( -0.253 0.000 -1.059) 1.088 4.268 ( -0.383 0.000 -2.136) 2.170 4.282 ( -0.205 0.000 0.153) 0.256 4.326 ( -1.730 0.000 -3.880) 4.249 4.340 ( -0.835 0.000 -4.099) 4.183 4.349 ( -0.770 0.000 -3.322) 3.410 4.377 ( 0.616 0.000 -0.667) 0.908 4.387 ( -3.037 0.000 -0.683) 3.113 4.418 ( 1.097 0.000 -0.333) 1.147 4.436 ( -0.897 0.000 0.365) 0.968 4.461 ( 1.592 0.000 -0.821) 1.791 4.465 ( -1.401 0.000 -1.884) 2.348 4.517 ( 1.717 0.000 1.749) 2.451 4.536 ( -1.827 0.000 -1.164) 2.166 4.593 ( -0.592 0.000 -0.345) 0.685 4.612 ( 0.421 0.000 -1.300) 1.367 4.673 ( 4.252 0.000 0.628) 4.298 4.699 ( 1.420 0.000 -1.037) 1.758 4.741 ( -2.174 0.000 2.394) 3.234 4.755 ( -0.866 0.000 -0.410) 0.958 4.806 ( 0.116 0.000 -0.110) 0.160 4.816 ( -0.037 0.000 -0.826) 0.827 4.826 ( -1.038 0.000 -0.667) 1.233 4.861 ( 0.766 0.000 -1.616) 1.788 4.907 ( -0.079 0.000 -1.102) 1.105 4.928 ( 0.464 0.000 -0.019) 0.464 4.991 ( -1.631 0.000 -0.399) 1.679 5.281 ( -0.281 0.000 0.437) 0.520 5.295 ( 0.373 0.000 0.909) 0.983 5.318 ( -0.963 0.000 -0.003) 0.964 5.326 ( -0.880 0.000 -0.353) 0.948 5.397 ( 0.732 0.000 -0.461) 0.865 5.432 ( -0.447 0.000 -0.536) 0.698 5.481 ( -0.001 0.000 -0.086) 0.086 5.486 ( -0.132 0.000 -0.147) 0.198 5.579 ( 0.482 0.000 0.195) 0.520 5.586 ( 0.217 0.000 0.269) 0.345 5.603 ( 0.301 0.000 0.139) 0.332 5.641 ( -1.007 0.000 0.072) 1.010 5.786 ( 1.298 0.000 -1.705) 2.143 5.821 ( 0.490 0.000 -1.176) 1.274 5.846 ( -0.826 0.000 -1.759) 1.943 5.852 ( -0.765 0.000 -1.011) 1.267 5.982 ( 0.531 0.000 -0.549) 0.763 6.012 ( -0.263 0.000 0.135) 0.296 6.029 ( -0.402 0.000 1.218) 1.283 6.039 ( -0.387 0.000 -0.798) 0.887 6.141 ( -0.408 0.000 -2.933) 2.961 6.208 ( -3.698 0.000 -1.557) 4.012 6.261 ( 0.566 0.000 0.983) 1.134 6.288 ( -0.436 0.000 1.228) 1.303 6.832 ( 0.537 0.000 0.930) 1.074 6.857 ( 0.145 0.000 -0.317) 0.349 6.864 ( -0.615 0.000 1.523) 1.642 6.914 ( -2.892 0.000 0.465) 2.929 7.174 ( 0.567 0.000 -0.016) 0.567 7.204 ( -0.581 0.000 0.026) 0.582 7.238 ( 0.821 0.000 0.553) 0.990 7.249 ( 0.832 0.000 0.689) 1.080 7.276 ( -0.382 0.000 1.326) 1.380 7.282 ( -0.610 0.000 -0.334) 0.696 7.334 ( 2.240 0.000 -3.141) 3.858 7.350 ( 0.732 0.000 -1.925) 2.059 ======================= Grid point 32 (15/24) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( -4.537 0.000 -1.216) 4.697 0.837 ( 4.537 0.000 -1.216) 4.697 0.972 ( -5.845 0.000 6.359) 8.638 0.972 ( 5.845 0.000 6.359) 8.638 1.176 ( -5.524 0.000 4.150) 6.909 1.176 ( 5.524 0.000 4.150) 6.909 1.239 ( -5.390 0.000 0.279) 5.397 1.239 ( 5.390 0.000 0.279) 5.397 1.316 ( -3.853 0.000 1.854) 4.276 1.316 ( 3.853 0.000 1.854) 4.276 1.391 ( -2.375 0.000 3.705) 4.401 1.391 ( 2.375 0.000 3.705) 4.401 1.458 ( -1.389 0.000 -3.091) 3.389 1.458 ( 1.389 0.000 -3.091) 3.389 1.495 ( -1.809 0.000 -3.051) 3.547 1.495 ( 1.809 0.000 -3.051) 3.547 1.598 ( -4.096 0.000 3.481) 5.375 1.598 ( 4.096 0.000 3.481) 5.375 1.696 ( -4.679 0.000 -0.266) 4.686 1.696 ( 4.679 0.000 -0.266) 4.686 1.726 ( -1.711 0.000 -1.717) 2.424 1.726 ( 1.711 0.000 -1.717) 2.424 1.813 ( -1.354 0.000 -2.555) 2.892 1.813 ( 1.354 0.000 -2.555) 2.892 1.842 ( -3.340 0.000 -1.765) 3.778 1.842 ( 3.340 0.000 -1.765) 3.778 1.865 ( -2.719 0.000 0.463) 2.758 1.865 ( 2.719 0.000 0.463) 2.758 1.920 ( -1.776 0.000 1.202) 2.145 1.920 ( 1.776 0.000 1.202) 2.145 2.027 ( -1.260 0.000 -0.573) 1.384 2.027 ( 1.260 0.000 -0.573) 1.384 2.062 ( -0.919 0.000 0.292) 0.964 2.062 ( 0.919 0.000 0.292) 0.964 2.110 ( -2.221 0.000 0.283) 2.239 2.110 ( 2.221 0.000 0.283) 2.239 2.133 ( -3.099 0.000 -1.774) 3.571 2.133 ( 3.099 0.000 -1.774) 3.571 2.188 ( -1.639 0.000 1.332) 2.112 2.188 ( 1.639 0.000 1.332) 2.112 2.244 ( -1.791 0.000 1.486) 2.327 2.244 ( 1.791 0.000 1.486) 2.327 2.289 ( -0.810 0.000 0.071) 0.813 2.289 ( 0.810 0.000 0.071) 0.813 2.305 ( -2.247 0.000 0.863) 2.407 2.305 ( 2.247 0.000 0.863) 2.407 2.373 ( -2.492 0.000 -0.303) 2.510 2.373 ( 2.492 0.000 -0.303) 2.510 2.431 ( -0.920 0.000 1.115) 1.446 2.431 ( 0.920 0.000 1.115) 1.446 2.439 ( -2.565 0.000 -1.221) 2.841 2.439 ( 2.565 0.000 -1.221) 2.841 2.505 ( -3.291 0.000 1.596) 3.658 2.505 ( 3.291 0.000 1.596) 3.658 2.560 ( -0.645 0.000 -1.874) 1.982 2.560 ( 0.645 0.000 -1.874) 1.982 2.601 ( -0.696 0.000 3.121) 3.197 2.601 ( 0.696 0.000 3.121) 3.197 2.644 ( -2.536 0.000 -1.394) 2.894 2.644 ( 2.536 0.000 -1.394) 2.894 2.720 ( -0.801 0.000 2.833) 2.944 2.720 ( 0.801 0.000 2.833) 2.944 2.794 ( -0.973 0.000 1.144) 1.502 2.794 ( 0.973 0.000 1.144) 1.502 2.844 ( -1.733 0.000 1.507) 2.297 2.844 ( 1.733 0.000 1.507) 2.297 2.877 ( -2.689 0.000 4.086) 4.891 2.877 ( 2.689 0.000 4.086) 4.891 2.946 ( -3.205 0.000 1.316) 3.464 2.946 ( 3.205 0.000 1.316) 3.464 3.007 ( -1.024 0.000 3.290) 3.445 3.007 ( 1.024 0.000 3.290) 3.445 3.043 ( -1.565 0.000 -0.178) 1.575 3.043 ( 1.565 0.000 -0.178) 1.575 3.076 ( -2.484 0.000 -0.122) 2.487 3.076 ( 2.484 0.000 -0.122) 2.487 3.113 ( -4.472 0.000 4.206) 6.139 3.113 ( 4.472 0.000 4.206) 6.139 3.142 ( -2.435 0.000 -2.695) 3.632 3.142 ( 2.435 0.000 -2.695) 3.632 3.208 ( -1.407 0.000 -5.078) 5.270 3.208 ( 1.407 0.000 -5.078) 5.270 3.245 ( -0.927 0.000 2.703) 2.857 3.245 ( 0.927 0.000 2.703) 2.857 3.323 ( -1.451 0.000 -1.320) 1.961 3.323 ( 1.451 0.000 -1.320) 1.961 3.340 ( -3.910 0.000 1.240) 4.102 3.340 ( 3.910 0.000 1.240) 4.102 3.418 ( -3.054 0.000 3.783) 4.862 3.418 ( 3.054 0.000 3.783) 4.862 3.479 ( -0.944 0.000 4.346) 4.448 3.479 ( 0.944 0.000 4.346) 4.448 3.510 ( -1.442 0.000 -0.397) 1.496 3.510 ( 1.442 0.000 -0.397) 1.496 3.559 ( -3.025 0.000 -1.275) 3.283 3.559 ( 3.025 0.000 -1.275) 3.283 3.594 ( -2.079 0.000 -4.292) 4.769 3.594 ( 2.079 0.000 -4.292) 4.769 3.646 ( -1.766 0.000 -0.782) 1.931 3.646 ( 1.766 0.000 -0.782) 1.931 3.718 ( -1.357 0.000 -0.674) 1.515 3.718 ( 1.357 0.000 -0.674) 1.515 3.747 ( -2.247 0.000 -2.478) 3.345 3.747 ( 2.247 0.000 -2.478) 3.345 3.813 ( -0.635 0.000 0.080) 0.640 3.813 ( 0.635 0.000 0.080) 0.640 3.832 ( -1.100 0.000 3.510) 3.678 3.832 ( 1.100 0.000 3.510) 3.678 3.874 ( -1.176 0.000 -0.811) 1.429 3.874 ( 1.176 0.000 -0.811) 1.429 3.918 ( -0.745 0.000 -1.847) 1.992 3.918 ( 0.745 0.000 -1.847) 1.992 3.952 ( -1.321 0.000 -0.205) 1.337 3.952 ( 1.321 0.000 -0.205) 1.337 3.976 ( -1.672 0.000 2.012) 2.616 3.976 ( 1.672 0.000 2.012) 2.616 4.038 ( -1.402 0.000 1.445) 2.013 4.038 ( 1.402 0.000 1.445) 2.013 4.053 ( -0.613 0.000 1.217) 1.363 4.053 ( 0.613 0.000 1.217) 1.363 4.103 ( -0.488 0.000 -0.228) 0.539 4.103 ( 0.488 0.000 -0.228) 0.539 4.111 ( -1.445 0.000 -2.013) 2.478 4.111 ( 1.445 0.000 -2.013) 2.478 4.150 ( -0.569 0.000 -1.975) 2.056 4.150 ( 0.569 0.000 -1.975) 2.056 4.195 ( -2.441 0.000 -0.271) 2.456 4.195 ( 2.441 0.000 -0.271) 2.456 4.242 ( -1.770 0.000 -2.491) 3.055 4.242 ( 1.770 0.000 -2.491) 3.055 4.262 ( -0.249 0.000 -1.748) 1.766 4.262 ( 0.249 0.000 -1.748) 1.766 4.326 ( -1.449 0.000 -3.176) 3.491 4.326 ( 1.449 0.000 -3.176) 3.491 4.340 ( -0.517 0.000 -3.264) 3.305 4.340 ( 0.517 0.000 -3.264) 3.305 4.396 ( -1.727 0.000 0.213) 1.740 4.396 ( 1.727 0.000 0.213) 1.740 4.445 ( -0.857 0.000 -1.172) 1.452 4.445 ( 0.857 0.000 -1.172) 1.452 4.500 ( -1.763 0.000 -1.226) 2.147 4.500 ( 1.763 0.000 -1.226) 2.147 4.569 ( -2.090 0.000 0.881) 2.268 4.569 ( 2.090 0.000 0.881) 2.268 4.649 ( -3.923 0.000 0.338) 3.937 4.649 ( 3.923 0.000 0.338) 3.937 4.732 ( -1.496 0.000 -0.012) 1.496 4.732 ( 1.496 0.000 -0.012) 1.496 4.768 ( -3.525 0.000 -0.527) 3.564 4.768 ( 3.525 0.000 -0.527) 3.564 4.819 ( -0.277 0.000 -0.601) 0.662 4.819 ( 0.277 0.000 -0.601) 0.662 4.891 ( -1.351 0.000 -1.011) 1.687 4.891 ( 1.351 0.000 -1.011) 1.687 4.951 ( -1.795 0.000 -0.255) 1.813 4.951 ( 1.795 0.000 -0.255) 1.813 5.286 ( -0.844 0.000 0.372) 0.923 5.286 ( 0.844 0.000 0.372) 0.923 5.312 ( -0.581 0.000 0.604) 0.838 5.312 ( 0.581 0.000 0.604) 0.838 5.416 ( -0.989 0.000 -0.783) 1.262 5.416 ( 0.989 0.000 -0.783) 1.262 5.483 ( -0.145 0.000 0.036) 0.150 5.483 ( 0.145 0.000 0.036) 0.150 5.587 ( -0.199 0.000 0.272) 0.338 5.587 ( 0.199 0.000 0.272) 0.338 5.618 ( -1.076 0.000 0.389) 1.144 5.618 ( 1.076 0.000 0.389) 1.144 5.819 ( -1.630 0.000 -1.915) 2.515 5.819 ( 1.630 0.000 -1.915) 2.515 5.835 ( -0.795 0.000 -1.023) 1.296 5.835 ( 0.795 0.000 -1.023) 1.296 5.998 ( -0.908 0.000 0.704) 1.149 5.998 ( 0.908 0.000 0.704) 1.149 6.030 ( -0.380 0.000 -0.192) 0.426 6.030 ( 0.380 0.000 -0.192) 0.426 6.150 ( -1.543 0.000 -2.168) 2.661 6.150 ( 1.543 0.000 -2.168) 2.661 6.276 ( -0.732 0.000 1.173) 1.383 6.276 ( 0.732 0.000 1.173) 1.383 6.847 ( -0.850 0.000 1.217) 1.485 6.847 ( 0.850 0.000 1.217) 1.485 6.870 ( -1.220 0.000 0.212) 1.238 6.870 ( 1.220 0.000 0.212) 1.238 7.189 ( -0.800 0.000 0.024) 0.800 7.189 ( 0.800 0.000 0.024) 0.800 7.259 ( -0.833 0.000 0.813) 1.164 7.259 ( 0.833 0.000 0.813) 1.164 7.268 ( -0.560 0.000 0.500) 0.750 7.268 ( 0.560 0.000 0.500) 0.750 7.358 ( -0.161 0.000 -2.937) 2.941 7.358 ( 0.161 0.000 -2.937) 2.941 ======================= Grid point 35 (16/24) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( 0.000 4.469 11.855) 12.670 0.831 ( 0.000 1.777 11.949) 12.080 0.900 ( 0.000 -4.940 7.373) 8.875 0.945 ( 0.000 -3.948 8.074) 8.988 0.982 ( 0.000 1.389 3.066) 3.366 1.048 ( 0.000 -3.762 6.158) 7.216 1.152 ( 0.000 1.368 -1.661) 2.152 1.198 ( 0.000 -3.086 3.299) 4.517 1.325 ( 0.000 2.565 -0.922) 2.726 1.389 ( 0.000 -3.358 0.117) 3.360 1.469 ( 0.000 5.906 -4.556) 7.460 1.503 ( 0.000 0.798 -0.573) 0.982 1.550 ( 0.000 0.700 -4.711) 4.763 1.560 ( 0.000 6.403 -1.829) 6.659 1.574 ( 0.000 -0.474 -1.906) 1.964 1.632 ( 0.000 5.678 2.434) 6.178 1.647 ( 0.000 3.681 -2.162) 4.269 1.661 ( 0.000 2.203 1.658) 2.758 1.679 ( 0.000 0.054 -0.452) 0.455 1.705 ( 0.000 -2.990 -3.943) 4.949 1.730 ( 0.000 0.331 -1.972) 1.999 1.778 ( 0.000 0.496 3.606) 3.639 1.782 ( 0.000 1.368 1.963) 2.393 1.796 ( 0.000 -0.636 2.520) 2.599 1.829 ( 0.000 0.236 1.852) 1.867 1.856 ( 0.000 -3.182 1.078) 3.360 1.888 ( 0.000 -2.722 4.003) 4.841 1.909 ( 0.000 1.410 2.447) 2.824 1.920 ( 0.000 -1.440 1.219) 1.887 1.978 ( 0.000 2.310 3.381) 4.095 1.984 ( 0.000 -2.151 -1.372) 2.552 2.007 ( 0.000 -2.843 0.593) 2.904 2.041 ( 0.000 -2.526 -2.065) 3.263 2.044 ( 0.000 1.683 -1.136) 2.030 2.089 ( 0.000 -1.631 -0.045) 1.632 2.123 ( 0.000 -3.430 1.007) 3.575 2.152 ( 0.000 1.399 -1.913) 2.370 2.152 ( 0.000 0.790 -1.358) 1.571 2.182 ( 0.000 1.051 -2.680) 2.879 2.198 ( 0.000 -0.683 0.393) 0.788 2.201 ( 0.000 0.479 -1.599) 1.670 2.234 ( 0.000 1.623 -4.138) 4.445 2.238 ( 0.000 -1.141 -1.872) 2.192 2.262 ( 0.000 1.753 -0.845) 1.946 2.272 ( 0.000 -3.081 0.210) 3.088 2.334 ( 0.000 1.376 -0.619) 1.509 2.354 ( 0.000 -1.518 -2.017) 2.525 2.357 ( 0.000 1.581 -2.096) 2.626 2.390 ( 0.000 -1.469 -3.167) 3.491 2.404 ( 0.000 -1.093 -2.063) 2.335 2.408 ( 0.000 1.060 -0.044) 1.061 2.438 ( 0.000 -0.169 -2.017) 2.024 2.473 ( 0.000 -0.439 -0.920) 1.019 2.498 ( 0.000 -2.733 -2.817) 3.925 2.503 ( 0.000 -1.307 4.742) 4.918 2.539 ( 0.000 2.448 -0.312) 2.468 2.564 ( 0.000 -5.420 0.210) 5.424 2.615 ( 0.000 2.259 1.129) 2.526 2.661 ( 0.000 0.778 -0.096) 0.784 2.669 ( 0.000 -2.856 -0.020) 2.857 2.712 ( 0.000 -0.309 1.200) 1.239 2.763 ( 0.000 -0.497 1.818) 1.885 2.765 ( 0.000 -1.497 0.649) 1.631 2.782 ( 0.000 -0.368 4.144) 4.160 2.801 ( 0.000 4.098 1.532) 4.375 2.851 ( 0.000 2.709 2.053) 3.399 2.870 ( 0.000 1.622 0.243) 1.640 2.901 ( 0.000 -0.243 3.050) 3.060 2.944 ( 0.000 -2.909 3.940) 4.898 2.967 ( 0.000 -4.139 0.345) 4.153 2.986 ( 0.000 1.873 2.824) 3.389 3.024 ( 0.000 -1.467 1.921) 2.417 3.036 ( 0.000 -0.863 2.831) 2.959 3.056 ( 0.000 -0.998 0.894) 1.340 3.087 ( 0.000 1.249 1.735) 2.138 3.091 ( 0.000 1.380 0.063) 1.381 3.145 ( 0.000 -0.722 1.957) 2.086 3.167 ( 0.000 -2.086 1.691) 2.685 3.197 ( 0.000 5.960 2.437) 6.439 3.224 ( 0.000 4.688 4.398) 6.428 3.228 ( 0.000 1.636 0.472) 1.703 3.258 ( 0.000 0.884 -1.281) 1.557 3.279 ( 0.000 -0.175 2.191) 2.198 3.304 ( 0.000 4.431 -3.388) 5.578 3.323 ( 0.000 -0.685 -0.761) 1.024 3.378 ( 0.000 3.035 1.735) 3.496 3.394 ( 0.000 -1.656 5.687) 5.923 3.434 ( 0.000 -2.337 -3.833) 4.489 3.444 ( 0.000 0.083 1.887) 1.889 3.453 ( 0.000 -2.814 -2.218) 3.583 3.465 ( 0.000 2.576 1.718) 3.096 3.486 ( 0.000 -2.370 -0.469) 2.416 3.502 ( 0.000 -1.704 -1.592) 2.332 3.511 ( 0.000 -0.825 0.535) 0.983 3.534 ( 0.000 1.140 -0.175) 1.153 3.559 ( 0.000 -0.275 -1.773) 1.795 3.584 ( 0.000 -0.495 -1.910) 1.973 3.588 ( 0.000 -0.440 -1.269) 1.343 3.624 ( 0.000 -3.144 -2.670) 4.125 3.631 ( 0.000 -1.108 1.278) 1.692 3.666 ( 0.000 3.418 -2.677) 4.342 3.690 ( 0.000 0.977 -0.836) 1.286 3.706 ( 0.000 1.749 -1.926) 2.601 3.744 ( 0.000 -2.017 1.061) 2.279 3.764 ( 0.000 -2.748 -2.634) 3.807 3.774 ( 0.000 -0.213 -2.138) 2.148 3.788 ( 0.000 -1.766 -0.275) 1.787 3.816 ( 0.000 1.227 2.313) 2.619 3.847 ( 0.000 0.531 1.830) 1.906 3.862 ( 0.000 1.478 0.363) 1.522 3.867 ( 0.000 -3.489 -3.589) 5.005 3.902 ( 0.000 0.343 3.190) 3.209 3.915 ( 0.000 0.902 0.754) 1.176 3.925 ( 0.000 1.108 2.736) 2.951 3.941 ( 0.000 1.413 2.205) 2.619 3.964 ( 0.000 -2.442 -2.104) 3.223 4.027 ( 0.000 -0.433 0.975) 1.067 4.032 ( 0.000 -0.683 -0.548) 0.876 4.040 ( 0.000 0.556 -0.404) 0.687 4.045 ( 0.000 -1.410 0.125) 1.415 4.072 ( 0.000 -0.183 -0.689) 0.712 4.099 ( 0.000 -0.563 0.009) 0.563 4.129 ( 0.000 1.282 -0.924) 1.580 4.134 ( 0.000 0.308 0.252) 0.398 4.146 ( 0.000 0.565 -0.513) 0.763 4.151 ( 0.000 1.069 -1.575) 1.904 4.179 ( 0.000 1.639 -0.168) 1.647 4.196 ( 0.000 -0.144 -1.452) 1.459 4.221 ( 0.000 1.011 -3.223) 3.378 4.246 ( 0.000 -1.563 -3.833) 4.139 4.278 ( 0.000 1.992 -1.767) 2.663 4.297 ( 0.000 0.248 -0.598) 0.647 4.323 ( 0.000 -1.376 -1.943) 2.381 4.336 ( 0.000 -0.804 -0.933) 1.232 4.363 ( 0.000 0.577 0.214) 0.615 4.387 ( 0.000 -1.722 -1.418) 2.231 4.423 ( 0.000 2.190 0.019) 2.190 4.447 ( 0.000 0.965 -1.646) 1.908 4.450 ( 0.000 2.285 -1.974) 3.019 4.460 ( 0.000 0.511 -2.236) 2.294 4.494 ( 0.000 0.149 1.087) 1.097 4.528 ( 0.000 2.945 -0.801) 3.052 4.558 ( 0.000 -3.224 -0.568) 3.274 4.573 ( 0.000 -0.704 -0.306) 0.768 4.620 ( 0.000 0.266 0.383) 0.466 4.629 ( 0.000 1.596 0.885) 1.825 4.639 ( 0.000 -0.129 -0.425) 0.445 4.728 ( 0.000 -4.127 1.569) 4.416 4.764 ( 0.000 0.417 0.172) 0.451 4.782 ( 0.000 -1.915 0.220) 1.927 4.824 ( 0.000 -0.121 -1.656) 1.661 4.833 ( 0.000 -1.171 -1.843) 2.184 4.865 ( 0.000 3.032 -0.533) 3.079 4.899 ( 0.000 -0.100 -0.994) 0.999 4.964 ( 0.000 1.788 -0.316) 1.816 4.995 ( 0.000 -1.254 -0.373) 1.309 5.288 ( 0.000 0.273 0.771) 0.817 5.294 ( 0.000 -0.037 0.737) 0.738 5.324 ( 0.000 0.241 -0.626) 0.671 5.335 ( 0.000 -0.592 -0.876) 1.057 5.416 ( 0.000 2.301 -0.555) 2.367 5.445 ( 0.000 0.542 -0.540) 0.765 5.471 ( 0.000 -1.383 -0.054) 1.384 5.474 ( 0.000 -0.832 0.085) 0.836 5.578 ( 0.000 0.569 0.003) 0.569 5.587 ( 0.000 0.051 0.203) 0.209 5.602 ( 0.000 0.480 0.169) 0.509 5.630 ( 0.000 -1.784 0.665) 1.904 5.768 ( 0.000 0.217 -1.732) 1.745 5.787 ( 0.000 -1.470 -1.679) 2.232 5.879 ( 0.000 0.688 -1.584) 1.727 5.885 ( 0.000 0.399 -1.945) 1.986 5.973 ( 0.000 1.647 -0.883) 1.869 5.996 ( 0.000 -0.444 -0.124) 0.461 6.046 ( 0.000 1.349 -1.380) 1.930 6.081 ( 0.000 -1.339 -1.139) 1.758 6.116 ( 0.000 0.525 0.075) 0.530 6.176 ( 0.000 -4.504 0.618) 4.546 6.293 ( 0.000 2.579 -0.527) 2.633 6.326 ( 0.000 -0.010 -0.818) 0.818 6.835 ( 0.000 0.691 0.322) 0.763 6.849 ( 0.000 -0.594 -0.433) 0.735 6.889 ( 0.000 1.640 1.497) 2.221 6.932 ( 0.000 -2.168 0.213) 2.178 7.176 ( 0.000 0.752 0.039) 0.753 7.196 ( 0.000 -1.130 0.131) 1.138 7.232 ( 0.000 0.421 -0.036) 0.422 7.243 ( 0.000 -0.304 0.177) 0.352 7.272 ( 0.000 0.015 0.284) 0.284 7.279 ( 0.000 -0.428 0.878) 0.977 7.318 ( 0.000 1.162 -1.355) 1.785 7.335 ( 0.000 -0.503 -1.456) 1.541 ======================= Grid point 36 (17/24) ======================= q-point: ( 0.25 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( 5.796 5.111 8.197) 11.266 0.880 ( 3.885 2.672 6.400) 7.950 0.932 ( 0.837 -0.006 1.562) 1.772 0.970 ( 4.348 -7.298 5.677) 10.218 1.066 ( 4.480 1.592 6.954) 8.424 1.102 ( 2.684 -0.910 3.224) 4.292 1.148 ( 1.586 0.287 0.228) 1.628 1.208 ( 1.589 -5.254 3.157) 6.332 1.311 ( -2.285 1.231 2.538) 3.630 1.363 ( -4.043 -3.554 4.020) 6.718 1.412 ( -4.262 0.290 -3.092) 5.274 1.440 ( -3.200 -1.358 -3.725) 5.095 1.492 ( -2.131 2.917 -2.465) 4.373 1.518 ( -2.388 0.885 -0.412) 2.580 1.557 ( -2.910 2.345 -1.963) 4.221 1.579 ( -5.874 0.375 0.759) 5.935 1.599 ( -3.446 3.496 -1.554) 5.149 1.655 ( -0.265 3.367 0.065) 3.378 1.680 ( 0.762 0.390 1.064) 1.366 1.695 ( -0.386 2.544 3.921) 4.690 1.737 ( 2.587 -1.607 -2.023) 3.656 1.765 ( -0.304 1.640 0.354) 1.705 1.788 ( 0.641 1.444 -0.968) 1.853 1.820 ( 1.195 1.399 0.719) 1.976 1.842 ( -0.881 2.854 -0.761) 3.083 1.873 ( -0.582 -1.366 -1.891) 2.404 1.889 ( 0.331 -1.290 -0.187) 1.345 1.918 ( 0.150 -2.413 2.209) 3.275 1.954 ( 1.382 1.011 0.881) 1.926 1.965 ( 0.945 0.367 1.896) 2.150 1.982 ( 0.348 0.435 -0.197) 0.591 2.023 ( -1.677 -0.774 -0.625) 1.950 2.047 ( 1.560 -1.171 -0.613) 2.045 2.059 ( 1.306 -2.697 -1.223) 3.236 2.091 ( -2.381 0.610 -1.941) 3.132 2.099 ( -0.353 0.249 -0.874) 0.975 2.111 ( 1.842 1.835 -0.552) 2.658 2.135 ( -1.580 2.792 -3.600) 4.822 2.173 ( -0.282 -1.951 0.099) 1.974 2.208 ( -0.796 -1.574 -0.238) 1.780 2.221 ( 0.578 0.241 -1.648) 1.763 2.232 ( 1.673 -1.234 1.720) 2.698 2.250 ( 1.646 -2.745 -2.275) 3.927 2.262 ( 0.507 0.712 -0.487) 1.001 2.300 ( 0.915 -1.747 -0.013) 1.972 2.323 ( -0.930 0.467 -2.407) 2.622 2.347 ( 1.407 1.319 0.882) 2.120 2.362 ( -0.515 -2.717 -2.651) 3.830 2.387 ( 0.160 -0.118 -1.314) 1.329 2.413 ( 2.604 -0.334 -1.559) 3.054 2.437 ( 0.185 -0.512 -0.627) 0.830 2.446 ( 1.142 -1.164 -0.035) 1.631 2.498 ( -0.537 0.981 4.322) 4.464 2.521 ( 2.069 -2.056 -0.942) 3.065 2.549 ( 1.439 1.134 1.806) 2.573 2.575 ( 0.174 0.140 2.234) 2.245 2.595 ( 3.168 1.396 -0.287) 3.474 2.618 ( 1.746 -0.630 3.343) 3.824 2.648 ( -0.820 0.714 -0.909) 1.417 2.670 ( -0.224 -1.447 0.538) 1.560 2.696 ( -1.222 0.307 1.805) 2.201 2.728 ( -2.999 -1.891 1.890) 4.018 2.746 ( -1.023 -1.037 2.836) 3.188 2.757 ( -0.596 -1.136 1.820) 2.227 2.787 ( -3.889 -1.045 3.575) 5.385 2.832 ( -0.412 1.512 1.850) 2.425 2.863 ( -1.165 0.505 4.021) 4.217 2.889 ( 0.107 0.439 0.710) 0.842 2.922 ( -3.210 -1.264 3.870) 5.184 2.957 ( -0.245 -2.030 0.663) 2.150 2.981 ( -0.853 -1.111 0.090) 1.404 2.995 ( -1.233 -1.273 1.891) 2.592 3.045 ( 0.130 0.605 0.884) 1.079 3.057 ( 1.026 2.186 1.898) 3.072 3.073 ( 0.272 -0.395 0.792) 0.926 3.106 ( 1.120 1.604 3.481) 3.993 3.132 ( -0.957 1.796 1.020) 2.276 3.160 ( -0.585 -0.565 1.265) 1.504 3.180 ( -1.104 -3.290 1.728) 3.877 3.219 ( -0.543 4.020 1.841) 4.455 3.237 ( 1.517 2.770 0.236) 3.167 3.255 ( -0.210 2.356 1.463) 2.781 3.280 ( -0.202 0.032 -0.122) 0.238 3.290 ( -0.679 1.750 0.527) 1.950 3.317 ( -1.897 1.443 -1.547) 2.842 3.335 ( -1.476 -0.165 -1.865) 2.384 3.384 ( -2.371 0.582 -1.567) 2.901 3.392 ( -0.283 0.181 -0.756) 0.827 3.415 ( -2.406 0.603 -2.531) 3.544 3.436 ( 0.151 -1.984 0.355) 2.021 3.455 ( -0.029 0.846 -1.086) 1.377 3.474 ( -1.273 0.575 -0.102) 1.401 3.511 ( -0.067 0.144 -0.252) 0.297 3.518 ( 0.036 -1.384 -2.302) 2.686 3.536 ( -1.315 0.326 -2.098) 2.497 3.577 ( 1.474 -0.342 0.815) 1.719 3.587 ( -0.172 -1.280 -2.675) 2.970 3.608 ( 0.032 2.372 0.853) 2.521 3.625 ( 1.854 -1.904 -0.707) 2.750 3.649 ( -2.320 0.509 -0.820) 2.513 3.675 ( 1.761 -2.421 -0.333) 3.012 3.687 ( -1.277 -0.058 1.807) 2.214 3.725 ( 2.283 -1.565 -0.743) 2.866 3.751 ( 0.906 -0.491 0.329) 1.082 3.758 ( -0.383 -1.807 -0.599) 1.942 3.784 ( 1.536 -2.259 0.865) 2.866 3.819 ( 2.690 1.586 -1.167) 3.334 3.833 ( -0.015 0.762 0.965) 1.230 3.852 ( 0.728 0.492 1.597) 1.822 3.862 ( 2.452 0.186 -0.159) 2.464 3.882 ( 0.447 0.102 2.221) 2.268 3.906 ( 1.007 0.079 -0.159) 1.023 3.927 ( 0.106 -0.299 -0.188) 0.369 3.950 ( 2.249 1.088 1.250) 2.794 3.977 ( 1.507 -0.477 1.539) 2.206 3.993 ( 1.272 -1.096 -1.514) 2.261 4.012 ( -0.898 0.832 0.984) 1.570 4.031 ( -0.456 -0.862 0.216) 0.999 4.050 ( 0.489 -0.826 0.051) 0.962 4.062 ( 0.519 -1.094 -1.234) 1.729 4.070 ( 0.381 -0.405 -0.802) 0.976 4.088 ( 0.189 -0.731 -0.322) 0.821 4.124 ( 0.060 1.453 -0.086) 1.457 4.132 ( 0.060 1.183 -0.733) 1.393 4.147 ( 0.293 0.518 -0.694) 0.914 4.158 ( 0.363 0.160 -1.235) 1.297 4.187 ( -0.128 1.415 0.404) 1.478 4.200 ( 0.254 -0.713 -1.822) 1.973 4.225 ( -0.023 0.427 -2.889) 2.920 4.235 ( -1.156 -1.452 -2.994) 3.522 4.278 ( -0.181 1.288 -1.658) 2.107 4.293 ( 0.441 0.527 -1.612) 1.752 4.315 ( -1.181 1.314 -1.179) 2.124 4.348 ( 0.479 -0.151 -1.929) 1.993 4.355 ( -0.030 -0.520 -2.929) 2.975 4.369 ( -0.669 -0.945 -1.612) 1.985 4.411 ( -1.318 1.465 -1.182) 2.298 4.432 ( -0.660 0.840 -0.469) 1.167 4.447 ( -0.194 0.034 -0.970) 0.989 4.462 ( 0.263 0.407 -0.900) 1.022 4.494 ( 0.243 1.423 1.017) 1.766 4.516 ( -0.940 1.334 0.112) 1.636 4.543 ( -0.351 0.995 -1.441) 1.786 4.594 ( 0.328 -0.933 -0.067) 0.991 4.623 ( -0.267 1.202 -0.041) 1.232 4.634 ( 0.984 -1.787 0.125) 2.044 4.649 ( 0.852 -1.954 0.281) 2.151 4.703 ( -2.333 -4.296 0.219) 4.894 4.784 ( 1.732 1.471 -0.534) 2.334 4.800 ( 1.374 -0.085 -0.002) 1.376 4.822 ( -0.022 0.462 -0.945) 1.053 4.844 ( 0.984 -1.232 -1.497) 2.174 4.864 ( -0.215 2.706 -0.468) 2.755 4.901 ( -0.128 -0.514 -0.802) 0.961 4.956 ( -0.563 1.451 -0.380) 1.602 4.980 ( -1.318 -0.935 -0.404) 1.666 5.287 ( -0.149 0.508 0.519) 0.742 5.295 ( 0.177 -0.151 0.680) 0.718 5.315 ( -0.854 -0.026 -0.028) 0.855 5.321 ( -0.922 -0.433 -0.348) 1.077 5.421 ( 0.486 2.032 -0.733) 2.214 5.443 ( -0.228 0.719 -0.782) 1.087 5.471 ( 0.025 -1.254 0.008) 1.254 5.473 ( -0.044 -0.817 0.060) 0.820 5.583 ( 0.438 0.466 0.218) 0.676 5.590 ( 0.215 0.122 0.463) 0.525 5.603 ( 0.158 0.325 0.245) 0.436 5.624 ( -0.503 -1.360 0.705) 1.612 5.777 ( 0.787 -0.066 -1.728) 1.900 5.791 ( 0.294 -1.273 -1.615) 2.077 5.873 ( -0.509 0.684 -1.578) 1.794 5.877 ( -0.626 0.438 -1.894) 2.043 5.972 ( 0.009 1.140 -0.560) 1.270 5.989 ( -0.592 -0.303 -0.101) 0.673 6.049 ( 0.330 1.172 -1.062) 1.616 6.075 ( -0.519 -0.493 -0.851) 1.112 6.109 ( -0.391 -0.316 0.043) 0.505 6.152 ( -1.975 -3.495 0.489) 4.044 6.290 ( -0.114 1.912 -0.077) 1.917 6.310 ( -1.047 0.360 -0.066) 1.109 6.838 ( 0.339 0.524 0.540) 0.826 6.850 ( 0.124 -0.550 -0.086) 0.571 6.876 ( -0.979 1.029 1.217) 1.870 6.901 ( -2.140 -1.154 0.717) 2.535 7.180 ( 0.390 0.572 0.035) 0.693 7.195 ( -0.137 -0.753 0.105) 0.772 7.243 ( 0.893 0.492 0.227) 1.045 7.252 ( 0.645 -0.063 0.616) 0.894 7.273 ( -0.174 -0.169 0.660) 0.703 7.276 ( -0.289 -0.363 0.394) 0.608 7.337 ( 1.393 0.345 -2.458) 2.846 7.346 ( 0.752 -0.381 -2.066) 2.231 ======================= Grid point 37 (18/24) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( -3.194 4.382 0.361) 5.434 0.900 ( 3.194 4.382 0.361) 5.434 0.997 ( -5.365 1.571 3.435) 6.561 0.997 ( 5.365 1.571 3.435) 6.561 1.113 ( -4.157 -5.407 2.997) 7.449 1.113 ( 4.157 -5.407 2.997) 7.449 1.218 ( -1.124 0.448 4.146) 4.319 1.218 ( 1.124 0.448 4.146) 4.319 1.264 ( -2.298 -2.643 4.609) 5.789 1.264 ( 2.298 -2.643 4.609) 5.789 1.408 ( -3.472 0.198 1.517) 3.794 1.408 ( 3.472 0.198 1.517) 3.794 1.459 ( -1.651 -0.234 -4.088) 4.415 1.459 ( 1.651 -0.234 -4.088) 4.415 1.531 ( -1.891 1.259 -0.973) 2.472 1.531 ( 1.891 1.259 -0.973) 2.472 1.566 ( -3.182 -0.729 0.980) 3.408 1.566 ( 3.182 -0.729 0.980) 3.408 1.727 ( -2.189 1.232 -1.953) 3.182 1.727 ( 2.189 1.232 -1.953) 3.182 1.759 ( -2.111 1.424 -0.950) 2.718 1.759 ( 2.111 1.424 -0.950) 2.718 1.821 ( -1.130 2.070 0.296) 2.376 1.821 ( 1.130 2.070 0.296) 2.376 1.844 ( -3.344 -0.596 -0.972) 3.533 1.844 ( 3.344 -0.596 -0.972) 3.533 1.879 ( -2.040 1.624 -1.150) 2.850 1.879 ( 2.040 1.624 -1.150) 2.850 1.965 ( -1.026 1.235 0.814) 1.800 1.965 ( 1.026 1.235 0.814) 1.800 2.017 ( -1.097 -0.238 -1.434) 1.821 2.017 ( 1.097 -0.238 -1.434) 1.821 2.055 ( -1.225 -0.183 -2.105) 2.442 2.055 ( 1.225 -0.183 -2.105) 2.442 2.110 ( -1.645 0.636 -2.490) 3.051 2.110 ( 1.645 0.636 -2.490) 3.051 2.143 ( -1.683 -0.517 -0.861) 1.960 2.143 ( 1.683 -0.517 -0.861) 1.960 2.174 ( -3.426 0.989 2.064) 4.120 2.174 ( 3.426 0.989 2.064) 4.120 2.231 ( -2.615 -2.046 -1.175) 3.522 2.231 ( 2.615 -2.046 -1.175) 3.522 2.274 ( -1.539 -3.574 -0.678) 3.950 2.274 ( 1.539 -3.574 -0.678) 3.950 2.319 ( -1.752 0.955 -0.070) 1.997 2.319 ( 1.752 0.955 -0.070) 1.997 2.348 ( -1.980 1.532 0.042) 2.504 2.348 ( 1.980 1.532 0.042) 2.504 2.418 ( -3.827 -0.779 -0.412) 3.927 2.418 ( 3.827 -0.779 -0.412) 3.927 2.444 ( -2.401 1.182 3.399) 4.326 2.444 ( 2.401 1.182 3.399) 4.326 2.520 ( -3.019 0.335 3.482) 4.621 2.520 ( 3.019 0.335 3.482) 4.621 2.571 ( -1.801 0.771 1.774) 2.643 2.571 ( 1.801 0.771 1.774) 2.643 2.606 ( -2.922 -0.480 1.508) 3.323 2.606 ( 2.922 -0.480 1.508) 3.323 2.650 ( -1.355 0.950 2.201) 2.754 2.650 ( 1.355 0.950 2.201) 2.754 2.683 ( -3.099 -3.563 1.667) 5.007 2.683 ( 3.099 -3.563 1.667) 5.007 2.765 ( -2.840 -3.646 4.792) 6.658 2.765 ( 2.840 -3.646 4.792) 6.658 2.788 ( -1.609 -1.369 2.006) 2.913 2.788 ( 1.609 -1.369 2.006) 2.913 2.847 ( -2.604 -2.923 2.953) 4.903 2.847 ( 2.604 -2.923 2.953) 4.903 2.933 ( -1.825 2.533 -0.126) 3.124 2.933 ( 1.825 2.533 -0.126) 3.124 2.978 ( -1.825 -0.709 -0.905) 2.157 2.978 ( 1.825 -0.709 -0.905) 2.157 3.055 ( -0.368 2.992 1.305) 3.284 3.055 ( 0.368 2.992 1.305) 3.284 3.106 ( -1.629 -0.654 -0.017) 1.756 3.106 ( 1.629 -0.654 -0.017) 1.756 3.140 ( -1.155 0.553 -0.192) 1.295 3.140 ( 1.155 0.553 -0.192) 1.295 3.198 ( -2.592 0.526 2.268) 3.485 3.198 ( 2.592 0.526 2.268) 3.485 3.235 ( -2.992 -0.116 0.896) 3.126 3.235 ( 2.992 -0.116 0.896) 3.126 3.271 ( -1.081 2.983 -2.400) 3.978 3.271 ( 1.081 2.983 -2.400) 3.978 3.319 ( -1.867 1.819 -0.162) 2.612 3.319 ( 1.867 1.819 -0.162) 2.612 3.376 ( -1.702 -0.536 0.174) 1.793 3.376 ( 1.702 -0.536 0.174) 1.793 3.407 ( -2.436 2.741 -0.799) 3.753 3.407 ( 2.436 2.741 -0.799) 3.753 3.459 ( -1.120 -1.612 -2.514) 3.189 3.459 ( 1.120 -1.612 -2.514) 3.189 3.524 ( -2.293 0.137 -0.244) 2.310 3.524 ( 2.293 0.137 -0.244) 2.310 3.553 ( -2.421 -0.166 0.067) 2.427 3.553 ( 2.421 -0.166 0.067) 2.427 3.589 ( -1.401 0.380 -2.110) 2.561 3.589 ( 1.401 0.380 -2.110) 2.561 3.630 ( -1.097 -1.204 -0.698) 1.772 3.630 ( 1.097 -1.204 -0.698) 1.772 3.687 ( -1.863 -0.361 0.229) 1.912 3.687 ( 1.863 -0.361 0.229) 1.912 3.744 ( -1.002 -3.253 1.446) 3.698 3.744 ( 1.002 -3.253 1.446) 3.698 3.787 ( -1.100 -0.476 1.230) 1.717 3.787 ( 1.100 -0.476 1.230) 1.717 3.851 ( -1.012 0.861 1.285) 1.848 3.851 ( 1.012 0.861 1.285) 1.848 3.876 ( -1.162 -0.065 -0.317) 1.206 3.876 ( 1.162 -0.065 -0.317) 1.206 3.902 ( -1.255 0.053 -0.289) 1.289 3.902 ( 1.255 0.053 -0.289) 1.289 3.956 ( -3.196 -0.423 0.637) 3.286 3.956 ( 3.196 -0.423 0.637) 3.286 3.994 ( -1.212 0.808 0.842) 1.682 3.994 ( 1.212 0.808 0.842) 1.682 4.019 ( -1.139 -0.422 1.219) 1.721 4.019 ( 1.139 -0.422 1.219) 1.721 4.051 ( -1.244 -1.175 0.046) 1.712 4.051 ( 1.244 -1.175 0.046) 1.712 4.097 ( -0.871 0.259 -0.381) 0.985 4.097 ( 0.871 0.259 -0.381) 0.985 4.131 ( -0.458 1.413 -1.390) 2.034 4.131 ( 0.458 1.413 -1.390) 2.034 4.154 ( -0.703 0.817 -1.382) 1.752 4.154 ( 0.703 0.817 -1.382) 1.752 4.191 ( -1.461 -0.658 -1.266) 2.042 4.191 ( 1.461 -0.658 -1.266) 2.042 4.216 ( -0.791 -1.570 -1.839) 2.544 4.216 ( 0.791 -1.570 -1.839) 2.544 4.287 ( -0.720 1.235 -2.454) 2.840 4.287 ( 0.720 1.235 -2.454) 2.840 4.326 ( -1.474 1.022 -3.024) 3.516 4.326 ( 1.474 1.022 -3.024) 3.516 4.362 ( -0.835 0.268 -1.871) 2.066 4.362 ( 0.835 0.268 -1.871) 2.066 4.412 ( -1.093 -0.367 -1.728) 2.078 4.412 ( 1.093 -0.367 -1.728) 2.078 4.457 ( -0.719 1.724 0.025) 1.868 4.457 ( 0.719 1.724 0.025) 1.868 4.503 ( -0.869 1.643 -0.265) 1.878 4.503 ( 0.869 1.643 -0.265) 1.878 4.566 ( -2.910 -1.810 1.016) 3.574 4.566 ( 2.910 -1.810 1.016) 3.574 4.632 ( -1.404 -0.367 -0.719) 1.619 4.632 ( 1.404 -0.367 -0.719) 1.619 4.666 ( -1.043 -2.919 -0.314) 3.115 4.666 ( 1.043 -2.919 -0.314) 3.115 4.817 ( -0.376 0.254 -0.632) 0.778 4.817 ( 0.376 0.254 -0.632) 0.778 4.831 ( -1.720 2.599 -0.697) 3.193 4.831 ( 1.720 2.599 -0.697) 3.193 4.885 ( -1.470 -0.925 -0.655) 1.856 4.885 ( 1.470 -0.925 -0.655) 1.856 4.954 ( -0.701 0.272 -0.359) 0.833 4.954 ( 0.701 0.272 -0.359) 0.833 5.290 ( -0.548 0.252 0.069) 0.607 5.290 ( 0.548 0.252 0.069) 0.607 5.308 ( -0.381 -0.307 0.731) 0.880 5.308 ( 0.381 -0.307 0.731) 0.880 5.434 ( -0.629 1.448 -0.934) 1.834 5.434 ( 0.629 1.448 -0.934) 1.834 5.472 ( -0.080 -1.078 0.022) 1.081 5.472 ( 0.080 -1.078 0.022) 1.081 5.591 ( -0.199 0.373 0.539) 0.685 5.591 ( 0.199 0.373 0.539) 0.685 5.611 ( -0.615 -0.499 0.504) 0.939 5.611 ( 0.615 -0.499 0.504) 0.939 5.792 ( -0.368 -0.747 -1.599) 1.803 5.792 ( 0.368 -0.747 -1.599) 1.803 5.867 ( -0.149 0.596 -1.754) 1.859 5.867 ( 0.149 0.596 -1.754) 1.859 5.977 ( -0.466 0.217 -0.131) 0.531 5.977 ( 0.466 0.217 -0.131) 0.531 6.061 ( -0.758 0.823 -0.586) 1.263 6.061 ( 0.758 0.823 -0.586) 1.263 6.115 ( -1.154 -1.965 0.079) 2.280 6.115 ( 1.154 -1.965 0.079) 2.280 6.294 ( -0.468 0.908 0.265) 1.055 6.294 ( 0.468 0.908 0.265) 1.055 6.849 ( -0.548 0.077 0.917) 1.071 6.849 ( 0.548 0.077 0.917) 1.071 6.868 ( -0.714 -0.120 0.398) 0.827 6.868 ( 0.714 -0.120 0.398) 0.827 7.189 ( -0.400 0.009 0.042) 0.402 7.189 ( 0.400 0.009 0.042) 0.402 7.261 ( -0.537 0.118 1.198) 1.318 7.261 ( 0.537 0.118 1.198) 1.318 7.267 ( -0.385 -0.079 0.041) 0.395 7.267 ( 0.385 -0.079 0.041) 0.395 7.354 ( -0.129 -0.223 -2.773) 2.785 7.354 ( 0.129 -0.223 -2.773) 2.785 ======================= Grid point 45 (19/24) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( 0.000 0.000 0.000) 0.000 0.873 ( 0.000 0.000 0.000) 0.000 1.105 ( 0.000 0.000 0.000) 0.000 1.110 ( 0.000 0.000 0.000) 0.000 1.120 ( 0.000 0.000 0.000) 0.000 1.137 ( 0.000 0.000 -0.000) 0.000 1.209 ( 0.000 0.000 0.000) 0.000 1.237 ( 0.000 0.000 0.000) 0.000 1.262 ( 0.000 0.000 -0.000) 0.000 1.309 ( 0.000 0.000 0.000) 0.000 1.373 ( 0.000 0.000 -0.000) 0.000 1.445 ( 0.000 0.000 0.000) 0.000 1.479 ( 0.000 0.000 0.000) 0.000 1.506 ( 0.000 0.000 0.000) 0.000 1.596 ( 0.000 0.000 0.000) 0.000 1.605 ( 0.000 0.000 0.000) 0.000 1.618 ( 0.000 0.000 0.000) 0.000 1.627 ( 0.000 0.000 0.000) 0.000 1.683 ( 0.000 0.000 0.000) 0.000 1.690 ( 0.000 0.000 -0.000) 0.000 1.737 ( 0.000 0.000 0.000) 0.000 1.768 ( 0.000 0.000 0.000) 0.000 1.826 ( 0.000 0.000 0.000) 0.000 1.831 ( 0.000 0.000 0.000) 0.000 1.855 ( 0.000 0.000 0.000) 0.000 1.856 ( 0.000 0.000 0.000) 0.000 1.901 ( 0.000 0.000 0.000) 0.000 1.953 ( 0.000 0.000 0.000) 0.000 1.957 ( 0.000 0.000 0.000) 0.000 1.993 ( 0.000 0.000 0.000) 0.000 1.998 ( 0.000 0.000 -0.000) 0.000 2.002 ( 0.000 0.000 0.000) 0.000 2.024 ( 0.000 0.000 -0.000) 0.000 2.041 ( 0.000 0.000 0.000) 0.000 2.081 ( 0.000 0.000 0.000) 0.000 2.101 ( 0.000 0.000 0.000) 0.000 2.120 ( 0.000 0.000 0.000) 0.000 2.127 ( 0.000 0.000 0.000) 0.000 2.170 ( 0.000 0.000 0.000) 0.000 2.182 ( 0.000 0.000 0.000) 0.000 2.191 ( 0.000 0.000 0.000) 0.000 2.200 ( 0.000 0.000 0.000) 0.000 2.242 ( 0.000 0.000 0.000) 0.000 2.276 ( 0.000 0.000 0.000) 0.000 2.296 ( 0.000 0.000 0.000) 0.000 2.299 ( 0.000 0.000 0.000) 0.000 2.346 ( 0.000 0.000 0.000) 0.000 2.353 ( 0.000 0.000 0.000) 0.000 2.357 ( 0.000 0.000 -0.000) 0.000 2.395 ( 0.000 0.000 0.000) 0.000 2.444 ( 0.000 0.000 -0.000) 0.000 2.454 ( 0.000 0.000 0.000) 0.000 2.482 ( 0.000 0.000 0.000) 0.000 2.507 ( 0.000 0.000 0.000) 0.000 2.518 ( 0.000 0.000 0.000) 0.000 2.562 ( 0.000 0.000 0.000) 0.000 2.594 ( 0.000 0.000 0.000) 0.000 2.602 ( 0.000 0.000 -0.000) 0.000 2.668 ( 0.000 0.000 0.000) 0.000 2.698 ( 0.000 0.000 0.000) 0.000 2.711 ( 0.000 0.000 -0.000) 0.000 2.769 ( 0.000 0.000 -0.000) 0.000 2.783 ( 0.000 0.000 0.000) 0.000 2.795 ( 0.000 0.000 0.000) 0.000 2.796 ( 0.000 0.000 0.000) 0.000 2.814 ( 0.000 0.000 0.000) 0.000 2.870 ( 0.000 0.000 -0.000) 0.000 2.923 ( 0.000 0.000 0.000) 0.000 2.968 ( 0.000 0.000 0.000) 0.000 2.990 ( 0.000 0.000 -0.000) 0.000 3.035 ( 0.000 0.000 -0.000) 0.000 3.075 ( 0.000 0.000 -0.000) 0.000 3.079 ( 0.000 0.000 0.000) 0.000 3.104 ( 0.000 0.000 -0.000) 0.000 3.105 ( 0.000 0.000 0.000) 0.000 3.119 ( 0.000 0.000 0.000) 0.000 3.127 ( 0.000 0.000 -0.000) 0.000 3.173 ( 0.000 0.000 0.000) 0.000 3.182 ( 0.000 0.000 -0.000) 0.000 3.220 ( 0.000 0.000 0.000) 0.000 3.256 ( 0.000 0.000 0.000) 0.000 3.281 ( 0.000 0.000 0.000) 0.000 3.303 ( 0.000 0.000 0.000) 0.000 3.305 ( 0.000 0.000 0.000) 0.000 3.310 ( 0.000 0.000 0.000) 0.000 3.354 ( 0.000 0.000 -0.000) 0.000 3.364 ( 0.000 0.000 0.000) 0.000 3.368 ( 0.000 0.000 -0.000) 0.000 3.407 ( 0.000 0.000 -0.000) 0.000 3.420 ( 0.000 0.000 -0.000) 0.000 3.453 ( 0.000 0.000 -0.000) 0.000 3.464 ( 0.000 0.000 0.000) 0.000 3.532 ( 0.000 0.000 0.000) 0.000 3.546 ( 0.000 0.000 0.000) 0.000 3.558 ( 0.000 0.000 0.000) 0.000 3.575 ( 0.000 0.000 0.000) 0.000 3.583 ( 0.000 0.000 0.000) 0.000 3.622 ( 0.000 0.000 0.000) 0.000 3.625 ( 0.000 0.000 0.000) 0.000 3.629 ( 0.000 0.000 0.000) 0.000 3.682 ( 0.000 0.000 0.000) 0.000 3.696 ( 0.000 0.000 0.000) 0.000 3.702 ( 0.000 0.000 -0.000) 0.000 3.708 ( 0.000 0.000 0.000) 0.000 3.737 ( 0.000 0.000 0.000) 0.000 3.801 ( 0.000 0.000 0.000) 0.000 3.811 ( 0.000 0.000 0.000) 0.000 3.829 ( 0.000 0.000 0.000) 0.000 3.855 ( 0.000 0.000 0.000) 0.000 3.862 ( 0.000 0.000 0.000) 0.000 3.867 ( 0.000 0.000 0.000) 0.000 3.915 ( 0.000 0.000 0.000) 0.000 3.918 ( 0.000 0.000 0.000) 0.000 3.949 ( 0.000 0.000 0.000) 0.000 3.956 ( 0.000 0.000 0.000) 0.000 3.973 ( 0.000 0.000 -0.000) 0.000 3.987 ( 0.000 0.000 0.000) 0.000 4.022 ( 0.000 0.000 -0.000) 0.000 4.027 ( 0.000 0.000 0.000) 0.000 4.039 ( 0.000 0.000 0.000) 0.000 4.058 ( 0.000 0.000 -0.000) 0.000 4.098 ( 0.000 0.000 0.000) 0.000 4.115 ( 0.000 0.000 0.000) 0.000 4.121 ( 0.000 0.000 -0.680) 0.680 4.121 ( 0.000 0.000 0.680) 0.680 4.174 ( 0.000 0.000 0.000) 0.000 4.176 ( 0.000 0.000 0.000) 0.000 4.200 ( 0.000 0.000 0.000) 0.000 4.216 ( 0.000 0.000 0.000) 0.000 4.217 ( 0.000 0.000 0.000) 0.000 4.229 ( 0.000 0.000 0.000) 0.000 4.249 ( 0.000 0.000 0.000) 0.000 4.270 ( 0.000 0.000 0.000) 0.000 4.349 ( 0.000 0.000 0.000) 0.000 4.359 ( 0.000 0.000 0.000) 0.000 4.382 ( 0.000 0.000 0.000) 0.000 4.391 ( 0.000 0.000 0.000) 0.000 4.394 ( 0.000 0.000 -0.000) 0.000 4.419 ( 0.000 0.000 0.000) 0.000 4.455 ( 0.000 0.000 0.000) 0.000 4.466 ( 0.000 0.000 0.000) 0.000 4.525 ( 0.000 0.000 0.000) 0.000 4.564 ( 0.000 0.000 0.000) 0.000 4.586 ( 0.000 0.000 0.000) 0.000 4.600 ( 0.000 0.000 0.000) 0.000 4.614 ( 0.000 0.000 0.000) 0.000 4.667 ( 0.000 0.000 0.000) 0.000 4.758 ( 0.000 0.000 0.000) 0.000 4.794 ( 0.000 0.000 0.000) 0.000 4.804 ( 0.000 0.000 0.000) 0.000 4.811 ( 0.000 0.000 0.000) 0.000 4.815 ( 0.000 0.000 0.000) 0.000 4.858 ( 0.000 0.000 0.000) 0.000 4.881 ( 0.000 0.000 0.000) 0.000 4.927 ( 0.000 0.000 0.000) 0.000 5.005 ( 0.000 0.000 0.000) 0.000 5.293 ( 0.000 0.000 0.000) 0.000 5.301 ( 0.000 0.000 0.000) 0.000 5.320 ( 0.000 0.000 0.000) 0.000 5.332 ( 0.000 0.000 0.000) 0.000 5.390 ( 0.000 0.000 0.000) 0.000 5.433 ( 0.000 0.000 0.000) 0.000 5.481 ( 0.000 0.000 0.000) 0.000 5.485 ( 0.000 0.000 0.000) 0.000 5.573 ( 0.000 0.000 0.000) 0.000 5.586 ( 0.000 0.000 0.000) 0.000 5.594 ( 0.000 0.000 0.000) 0.000 5.653 ( 0.000 0.000 0.000) 0.000 5.750 ( 0.000 0.000 0.000) 0.000 5.804 ( 0.000 0.000 0.000) 0.000 5.837 ( 0.000 0.000 0.000) 0.000 5.851 ( 0.000 0.000 0.000) 0.000 5.961 ( 0.000 0.000 0.000) 0.000 6.012 ( 0.000 0.000 0.000) 0.000 6.029 ( 0.000 0.000 0.000) 0.000 6.053 ( 0.000 0.000 0.000) 0.000 6.108 ( 0.000 0.000 0.000) 0.000 6.243 ( 0.000 0.000 0.000) 0.000 6.260 ( 0.000 0.000 0.000) 0.000 6.306 ( 0.000 0.000 0.000) 0.000 6.836 ( 0.000 0.000 0.000) 0.000 6.848 ( 0.000 0.000 0.000) 0.000 6.893 ( 0.000 0.000 0.000) 0.000 6.950 ( 0.000 0.000 0.000) 0.000 7.168 ( 0.000 0.000 0.000) 0.000 7.207 ( 0.000 0.000 0.000) 0.000 7.241 ( 0.000 0.000 0.000) 0.000 7.254 ( 0.000 0.000 -0.000) 0.000 7.261 ( 0.000 0.000 0.000) 0.000 7.285 ( 0.000 0.000 0.000) 0.000 7.304 ( 0.000 0.000 -0.000) 0.000 7.317 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 47 (20/24) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( 3.694 0.000 0.000) 3.694 0.866 ( -1.064 0.000 0.000) 1.064 1.084 ( -1.911 0.000 0.000) 1.911 1.092 ( -1.307 0.000 0.000) 1.307 1.140 ( 1.420 0.000 0.000) 1.420 1.167 ( 2.593 0.000 0.000) 2.593 1.218 ( -0.042 0.000 0.000) 0.042 1.241 ( 2.781 0.000 0.000) 2.781 1.286 ( 1.264 0.000 0.000) 1.264 1.321 ( 4.717 0.000 0.000) 4.717 1.370 ( -3.467 0.000 0.000) 3.467 1.432 ( -0.524 0.000 0.000) 0.524 1.474 ( -2.046 0.000 0.000) 2.046 1.535 ( 2.064 0.000 -0.000) 2.064 1.541 ( -6.022 0.000 0.000) 6.022 1.564 ( 0.620 0.000 0.000) 0.620 1.627 ( -1.461 0.000 0.000) 1.461 1.633 ( -2.560 0.000 -0.000) 2.560 1.663 ( 0.890 0.000 0.000) 0.890 1.693 ( -1.073 0.000 0.000) 1.073 1.718 ( -2.521 0.000 0.000) 2.521 1.748 ( -3.735 0.000 0.000) 3.735 1.763 ( 0.977 0.000 0.000) 0.977 1.795 ( -4.506 0.000 0.000) 4.506 1.829 ( 2.003 0.000 -0.000) 2.003 1.846 ( -3.444 0.000 0.000) 3.444 1.911 ( -5.157 0.000 0.000) 5.157 1.917 ( 2.142 0.000 0.000) 2.142 1.951 ( 0.746 0.000 0.000) 0.746 1.970 ( 0.979 0.000 0.000) 0.979 1.978 ( 0.360 0.000 0.000) 0.360 2.016 ( 0.280 0.000 0.000) 0.280 2.026 ( -7.827 0.000 0.000) 7.827 2.070 ( -0.736 0.000 0.000) 0.736 2.083 ( 0.220 0.000 0.000) 0.220 2.087 ( 4.102 0.000 -0.000) 4.102 2.100 ( 2.526 0.000 -0.000) 2.526 2.115 ( 0.751 0.000 0.000) 0.751 2.160 ( 1.935 0.000 0.000) 1.935 2.213 ( 2.143 0.000 0.000) 2.143 2.221 ( 2.563 0.000 0.000) 2.563 2.264 ( 3.477 0.000 0.000) 3.477 2.274 ( -1.685 0.000 -0.000) 1.685 2.297 ( 1.872 0.000 0.000) 1.872 2.298 ( -2.891 0.000 -0.000) 2.891 2.306 ( 1.290 0.000 0.000) 1.290 2.320 ( 0.231 0.000 0.000) 0.231 2.363 ( 1.684 0.000 0.000) 1.684 2.369 ( -1.449 0.000 0.000) 1.449 2.408 ( 3.661 0.000 0.000) 3.661 2.443 ( 4.707 0.000 0.000) 4.707 2.477 ( -2.496 0.000 0.000) 2.496 2.486 ( 0.739 0.000 0.000) 0.739 2.522 ( 0.972 0.000 0.000) 0.972 2.531 ( 0.877 0.000 0.000) 0.877 2.593 ( 0.840 0.000 0.000) 0.840 2.616 ( 2.304 0.000 0.000) 2.304 2.643 ( -1.908 0.000 0.000) 1.908 2.688 ( 4.623 0.000 0.000) 4.623 2.716 ( 3.434 0.000 0.000) 3.434 2.747 ( 0.813 0.000 0.000) 0.813 2.754 ( -2.768 0.000 -0.000) 2.768 2.792 ( 0.154 0.000 0.000) 0.154 2.800 ( 2.936 0.000 0.000) 2.936 2.813 ( -1.230 0.000 -0.000) 1.230 2.846 ( 2.493 0.000 -0.000) 2.493 2.850 ( 3.212 0.000 0.000) 3.212 2.926 ( -3.253 0.000 0.000) 3.253 2.933 ( 0.404 0.000 0.000) 0.404 2.961 ( -4.759 0.000 0.000) 4.759 2.991 ( -4.603 0.000 -0.000) 4.603 3.028 ( -3.285 0.000 -0.000) 3.285 3.044 ( -3.075 0.000 -0.000) 3.075 3.059 ( -0.312 0.000 0.000) 0.312 3.065 ( -7.094 0.000 0.000) 7.094 3.083 ( 1.075 0.000 -0.000) 1.075 3.125 ( -2.620 0.000 0.000) 2.620 3.139 ( -2.197 0.000 0.000) 2.197 3.221 ( 2.640 0.000 0.000) 2.640 3.237 ( -3.979 0.000 -0.000) 3.979 3.240 ( -0.144 0.000 0.000) 0.144 3.278 ( 1.817 0.000 0.000) 1.817 3.289 ( 1.215 0.000 -3.191) 3.414 3.289 ( 1.521 0.000 3.191) 3.535 3.297 ( -3.707 0.000 0.000) 3.707 3.349 ( -0.270 0.000 0.000) 0.270 3.351 ( 3.015 0.000 -0.000) 3.015 3.370 ( 0.625 0.000 0.000) 0.625 3.373 ( 1.101 0.000 -0.000) 1.101 3.421 ( -1.779 0.000 0.000) 1.779 3.453 ( -3.471 0.000 0.000) 3.471 3.471 ( 0.893 0.000 -0.000) 0.893 3.504 ( -2.712 0.000 0.000) 2.712 3.529 ( -1.399 0.000 0.000) 1.399 3.542 ( 0.781 0.000 -0.000) 0.781 3.572 ( 0.443 0.000 0.000) 0.443 3.577 ( -1.042 0.000 0.000) 1.042 3.609 ( -3.426 0.000 -0.000) 3.426 3.638 ( 0.702 0.000 0.000) 0.702 3.681 ( -0.976 0.000 0.000) 0.976 3.690 ( 0.424 0.000 -0.000) 0.424 3.691 ( -0.190 0.000 0.000) 0.190 3.712 ( 3.434 0.000 0.000) 3.434 3.765 ( -0.095 0.000 0.000) 0.095 3.766 ( 3.871 0.000 -0.000) 3.871 3.792 ( 2.400 0.000 -0.000) 2.400 3.794 ( -0.601 0.000 0.000) 0.601 3.830 ( 0.603 0.000 0.000) 0.603 3.840 ( 3.794 0.000 0.000) 3.794 3.872 ( -0.307 0.000 0.000) 0.307 3.895 ( 0.408 0.000 0.000) 0.408 3.915 ( -0.095 0.000 0.000) 0.095 3.931 ( 0.506 0.000 0.000) 0.506 3.954 ( 2.033 0.000 0.000) 2.033 3.966 ( -1.885 0.000 0.000) 1.885 4.009 ( 2.818 0.000 0.000) 2.818 4.019 ( 2.430 0.000 0.000) 2.430 4.036 ( -0.485 0.000 0.000) 0.485 4.047 ( 1.779 0.000 0.000) 1.779 4.057 ( 2.978 0.000 0.000) 2.978 4.079 ( 2.736 0.000 0.000) 2.736 4.103 ( -0.331 0.000 0.000) 0.331 4.122 ( 0.340 0.000 0.000) 0.340 4.133 ( 0.652 0.000 0.000) 0.652 4.135 ( -1.092 0.000 0.000) 1.092 4.156 ( 0.066 0.000 -0.000) 0.066 4.158 ( -1.566 0.000 0.000) 1.566 4.174 ( -1.664 0.000 0.000) 1.664 4.209 ( -0.941 0.000 0.000) 0.941 4.215 ( 0.317 0.000 -0.000) 0.317 4.227 ( 0.255 0.000 0.000) 0.255 4.266 ( -0.456 0.000 0.000) 0.456 4.275 ( 0.847 0.000 0.000) 0.847 4.303 ( -3.375 0.000 0.000) 3.375 4.314 ( -1.703 0.000 0.000) 1.703 4.362 ( -3.317 0.000 0.000) 3.317 4.381 ( 0.242 0.000 0.000) 0.242 4.420 ( 1.444 0.000 0.000) 1.444 4.432 ( 1.670 0.000 0.000) 1.670 4.456 ( -1.087 0.000 -0.000) 1.087 4.456 ( -0.281 0.000 0.000) 0.281 4.520 ( -2.774 0.000 0.000) 2.774 4.543 ( 2.491 0.000 0.000) 2.491 4.589 ( -0.922 0.000 -0.000) 0.922 4.590 ( 0.257 0.000 0.000) 0.257 4.674 ( 4.392 0.000 0.000) 4.392 4.688 ( 1.641 0.000 0.000) 1.641 4.750 ( -0.813 0.000 0.000) 0.813 4.783 ( -4.146 0.000 0.000) 4.146 4.802 ( -0.749 0.000 0.000) 0.749 4.807 ( -0.229 0.000 -0.000) 0.229 4.808 ( 0.605 0.000 0.000) 0.605 4.851 ( 1.902 0.000 0.000) 1.902 4.896 ( 0.021 0.000 0.000) 0.021 4.928 ( 0.287 0.000 0.000) 0.287 4.987 ( -1.633 0.000 0.000) 1.633 5.286 ( -0.340 0.000 0.000) 0.340 5.307 ( 0.150 0.000 0.000) 0.150 5.316 ( -0.910 0.000 0.000) 0.910 5.323 ( 0.136 0.000 0.000) 0.136 5.394 ( 0.400 0.000 0.000) 0.400 5.426 ( -0.698 0.000 0.000) 0.698 5.481 ( 0.112 0.000 0.000) 0.112 5.486 ( 0.030 0.000 0.000) 0.030 5.581 ( 0.583 0.000 0.000) 0.583 5.590 ( 0.216 0.000 0.000) 0.216 5.601 ( 0.738 0.000 0.000) 0.738 5.644 ( -0.813 0.000 0.000) 0.813 5.763 ( 1.163 0.000 0.000) 1.163 5.809 ( 0.555 0.000 0.000) 0.555 5.826 ( -1.111 0.000 0.000) 1.111 5.843 ( -0.728 0.000 0.000) 0.728 5.973 ( 1.095 0.000 0.000) 1.095 6.012 ( -0.093 0.000 0.000) 0.093 6.028 ( -0.123 0.000 0.000) 0.123 6.042 ( -0.911 0.000 0.000) 0.911 6.106 ( 0.146 0.000 0.000) 0.146 6.196 ( -3.522 0.000 0.000) 3.522 6.272 ( 0.731 0.000 0.000) 0.731 6.301 ( -0.457 0.000 0.000) 0.457 6.842 ( 0.626 0.000 0.000) 0.626 6.853 ( 0.468 0.000 0.000) 0.468 6.882 ( -0.966 0.000 0.000) 0.966 6.917 ( -2.442 0.000 0.000) 2.442 7.174 ( 0.579 0.000 0.000) 0.579 7.204 ( -0.488 0.000 0.000) 0.488 7.241 ( 0.664 0.000 0.000) 0.664 7.275 ( 0.983 0.000 -0.000) 0.983 7.279 ( -0.490 0.000 -0.000) 0.490 7.282 ( 1.600 0.000 0.000) 1.600 7.305 ( 0.118 0.000 0.000) 0.118 7.318 ( 0.025 0.000 0.000) 0.025 ======================= Grid point 49 (21/24) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( -3.611 0.000 0.000) 3.611 0.817 ( 3.611 0.000 0.000) 3.611 1.062 ( -0.408 0.000 0.000) 0.408 1.062 ( 0.408 0.000 0.000) 0.408 1.196 ( -0.868 0.000 0.000) 0.868 1.196 ( 0.868 0.000 0.000) 0.868 1.251 ( -4.993 0.000 0.000) 4.993 1.251 ( 4.993 0.000 0.000) 4.993 1.320 ( -4.240 0.000 0.000) 4.240 1.320 ( 4.240 0.000 0.000) 4.240 1.401 ( -5.695 0.000 0.000) 5.695 1.401 ( 5.695 0.000 0.000) 5.695 1.449 ( -6.419 0.000 0.000) 6.419 1.449 ( 6.419 0.000 0.000) 6.419 1.559 ( -3.782 0.000 0.000) 3.782 1.559 ( 3.782 0.000 0.000) 3.782 1.599 ( -4.282 0.000 -0.000) 4.282 1.599 ( 4.282 0.000 -0.000) 4.282 1.658 ( -3.282 0.000 0.000) 3.282 1.658 ( 3.282 0.000 0.000) 3.282 1.711 ( -4.048 0.000 0.000) 4.048 1.711 ( 4.048 0.000 0.000) 4.048 1.780 ( -5.440 0.000 0.000) 5.440 1.780 ( 5.440 0.000 0.000) 5.440 1.795 ( -3.309 0.000 0.000) 3.309 1.795 ( 3.309 0.000 0.000) 3.309 1.897 ( -2.712 0.000 0.000) 2.712 1.897 ( 2.712 0.000 0.000) 2.712 1.941 ( -1.034 0.000 0.000) 1.034 1.941 ( 1.034 0.000 0.000) 1.034 1.993 ( -0.848 0.000 0.000) 0.848 1.993 ( 0.848 0.000 0.000) 0.848 2.050 ( -2.726 0.000 0.000) 2.726 2.050 ( 2.726 0.000 0.000) 2.726 2.121 ( -0.402 0.000 0.000) 0.402 2.121 ( 0.402 0.000 0.000) 0.402 2.131 ( -0.670 0.000 0.000) 0.670 2.131 ( 0.670 0.000 0.000) 0.670 2.204 ( -2.396 0.000 0.000) 2.396 2.204 ( 2.396 0.000 0.000) 2.396 2.254 ( -1.212 0.000 0.000) 1.212 2.254 ( 1.212 0.000 0.000) 1.212 2.294 ( -1.851 0.000 0.000) 1.851 2.294 ( 1.851 0.000 0.000) 1.851 2.310 ( -0.897 0.000 0.000) 0.897 2.310 ( 0.897 0.000 0.000) 0.897 2.369 ( -0.006 0.000 0.000) 0.006 2.369 ( 0.006 0.000 0.000) 0.006 2.389 ( -3.203 0.000 0.000) 3.203 2.389 ( 3.203 0.000 0.000) 3.203 2.485 ( -1.788 0.000 0.000) 1.788 2.485 ( 1.788 0.000 0.000) 1.788 2.531 ( -0.478 0.000 0.000) 0.478 2.531 ( 0.478 0.000 0.000) 0.478 2.545 ( -4.414 0.000 0.000) 4.414 2.545 ( 4.414 0.000 0.000) 4.414 2.643 ( -1.543 0.000 0.000) 1.543 2.643 ( 1.543 0.000 0.000) 1.543 2.724 ( -0.268 0.000 0.000) 0.268 2.724 ( 0.268 0.000 0.000) 0.268 2.751 ( -0.452 0.000 0.000) 0.452 2.751 ( 0.452 0.000 0.000) 0.452 2.805 ( -0.879 0.000 -0.000) 0.879 2.805 ( 0.879 0.000 -0.000) 0.879 2.835 ( -2.802 0.000 -0.000) 2.802 2.835 ( 2.802 0.000 0.000) 2.802 2.880 ( -1.325 0.000 0.000) 1.325 2.880 ( 1.325 0.000 0.000) 1.325 2.910 ( -2.951 0.000 -0.000) 2.951 2.910 ( 2.951 0.000 -0.000) 2.951 2.990 ( -0.818 0.000 0.000) 0.818 2.990 ( 0.818 0.000 0.000) 0.818 3.020 ( -4.863 0.000 0.000) 4.863 3.020 ( 4.863 0.000 -0.000) 4.863 3.042 ( -3.786 0.000 0.000) 3.786 3.042 ( 3.786 0.000 0.000) 3.786 3.124 ( -0.537 0.000 0.000) 0.537 3.124 ( 0.537 0.000 0.000) 0.537 3.188 ( -0.966 0.000 0.000) 0.966 3.188 ( 0.966 0.000 0.000) 0.966 3.265 ( -0.643 0.000 0.000) 0.643 3.265 ( 0.643 0.000 0.000) 0.643 3.298 ( -0.333 0.000 0.000) 0.333 3.298 ( 0.333 0.000 0.000) 0.333 3.333 ( -0.156 0.000 -0.000) 0.156 3.333 ( 0.156 0.000 0.000) 0.156 3.363 ( -0.182 0.000 0.000) 0.182 3.363 ( 0.182 0.000 0.000) 0.182 3.390 ( -0.752 0.000 -0.000) 0.752 3.390 ( 0.752 0.000 -0.000) 0.752 3.463 ( -2.067 0.000 0.000) 2.067 3.463 ( 2.067 0.000 0.000) 2.067 3.515 ( -3.004 0.000 0.000) 3.004 3.515 ( 3.004 0.000 0.000) 3.004 3.531 ( -1.530 0.000 0.000) 1.530 3.531 ( 1.530 0.000 0.000) 1.530 3.587 ( -0.345 0.000 0.000) 0.345 3.587 ( 0.345 0.000 0.000) 0.345 3.649 ( -1.471 0.000 0.000) 1.471 3.649 ( 1.471 0.000 0.000) 1.471 3.685 ( -0.437 0.000 -0.000) 0.437 3.685 ( 0.437 0.000 0.000) 0.437 3.731 ( -0.229 0.000 0.000) 0.229 3.731 ( 0.229 0.000 0.000) 0.229 3.816 ( -1.897 0.000 0.000) 1.897 3.816 ( 1.897 0.000 0.000) 1.897 3.855 ( -0.496 0.000 0.000) 0.496 3.855 ( 0.496 0.000 0.000) 0.496 3.883 ( -1.501 0.000 0.000) 1.501 3.883 ( 1.501 0.000 0.000) 1.501 3.910 ( -0.372 0.000 0.000) 0.372 3.910 ( 0.372 0.000 0.000) 0.372 3.931 ( -1.605 0.000 0.000) 1.605 3.931 ( 1.605 0.000 0.000) 1.605 4.004 ( -2.186 0.000 0.000) 2.186 4.004 ( 2.186 0.000 0.000) 2.186 4.057 ( -0.111 0.000 0.000) 0.111 4.057 ( 0.111 0.000 0.000) 0.111 4.082 ( -0.001 0.000 0.000) 0.001 4.082 ( 0.001 0.000 -0.000) 0.001 4.095 ( -0.916 0.000 0.000) 0.916 4.095 ( 0.916 0.000 0.000) 0.916 4.115 ( -0.820 0.000 0.000) 0.820 4.115 ( 0.820 0.000 0.000) 0.820 4.135 ( -1.089 0.000 0.000) 1.089 4.135 ( 1.089 0.000 0.000) 1.089 4.165 ( -2.631 0.000 -0.000) 2.631 4.165 ( 2.631 0.000 0.000) 2.631 4.213 ( -2.665 0.000 0.000) 2.665 4.213 ( 2.665 0.000 0.000) 2.665 4.227 ( -0.700 0.000 0.000) 0.700 4.227 ( 0.700 0.000 0.000) 0.700 4.282 ( -0.190 0.000 0.000) 0.190 4.282 ( 0.190 0.000 0.000) 0.190 4.309 ( -1.185 0.000 0.000) 1.185 4.309 ( 1.185 0.000 0.000) 1.185 4.406 ( -2.115 0.000 0.000) 2.115 4.406 ( 2.115 0.000 0.000) 2.115 4.443 ( -0.294 0.000 0.000) 0.294 4.443 ( 0.294 0.000 0.000) 0.294 4.477 ( -1.713 0.000 0.000) 1.713 4.477 ( 1.713 0.000 0.000) 1.713 4.576 ( -0.295 0.000 0.000) 0.295 4.576 ( 0.295 0.000 0.000) 0.295 4.656 ( -5.745 0.000 0.000) 5.745 4.656 ( 5.745 0.000 0.000) 5.745 4.728 ( -1.161 0.000 0.000) 1.161 4.728 ( 1.161 0.000 0.000) 1.161 4.762 ( -3.217 0.000 0.000) 3.217 4.762 ( 3.217 0.000 0.000) 3.217 4.814 ( -0.160 0.000 0.000) 0.160 4.814 ( 0.160 0.000 0.000) 0.160 4.883 ( -1.110 0.000 0.000) 1.110 4.883 ( 1.110 0.000 0.000) 1.110 4.948 ( -1.696 0.000 0.000) 1.696 4.948 ( 1.696 0.000 0.000) 1.696 5.289 ( -0.746 0.000 0.000) 0.746 5.289 ( 0.746 0.000 0.000) 0.746 5.321 ( -0.343 0.000 0.000) 0.343 5.321 ( 0.343 0.000 0.000) 0.343 5.408 ( -0.907 0.000 0.000) 0.907 5.408 ( 0.907 0.000 0.000) 0.907 5.485 ( -0.168 0.000 0.000) 0.168 5.485 ( 0.168 0.000 0.000) 0.168 5.590 ( -0.236 0.000 0.000) 0.236 5.590 ( 0.236 0.000 0.000) 0.236 5.622 ( -1.188 0.000 0.000) 1.188 5.622 ( 1.188 0.000 0.000) 1.188 5.794 ( -1.722 0.000 0.000) 1.722 5.794 ( 1.722 0.000 0.000) 1.722 5.825 ( -0.881 0.000 0.000) 0.881 5.825 ( 0.881 0.000 0.000) 0.881 6.000 ( -1.194 0.000 0.000) 1.194 6.000 ( 1.194 0.000 0.000) 1.194 6.027 ( -0.217 0.000 0.000) 0.217 6.027 ( 0.217 0.000 0.000) 0.217 6.129 ( -2.346 0.000 0.000) 2.346 6.129 ( 2.346 0.000 0.000) 2.346 6.288 ( -0.774 0.000 0.000) 0.774 6.288 ( 0.774 0.000 0.000) 0.774 6.861 ( -0.994 0.000 0.000) 0.994 6.861 ( 0.994 0.000 0.000) 0.994 6.872 ( -1.607 0.000 0.000) 1.607 6.872 ( 1.607 0.000 0.000) 1.607 7.189 ( -0.822 0.000 0.000) 0.822 7.189 ( 0.822 0.000 0.000) 0.822 7.261 ( -1.011 0.000 0.000) 1.011 7.261 ( 1.011 0.000 0.000) 1.011 7.294 ( -0.489 0.000 0.000) 0.489 7.294 ( 0.489 0.000 0.000) 0.489 7.314 ( -0.540 0.000 0.000) 0.540 7.314 ( 0.540 0.000 0.000) 0.540 ======================= Grid point 55 (22/24) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.808 ( 0.000 8.650 0.000) 8.650 0.917 ( 0.000 0.470 0.000) 0.470 1.055 ( 0.000 -1.491 0.000) 1.491 1.081 ( 0.000 -3.014 0.000) 3.014 1.113 ( 0.000 -0.137 0.000) 0.137 1.121 ( 0.000 -2.416 0.000) 2.416 1.182 ( 0.000 0.893 0.000) 0.893 1.200 ( 0.000 -0.501 -0.000) 0.501 1.303 ( 0.000 -0.957 -0.000) 0.957 1.304 ( 0.000 2.628 0.000) 2.628 1.393 ( 0.000 -4.171 0.000) 4.171 1.427 ( 0.000 -1.380 0.000) 1.380 1.453 ( 0.000 2.405 0.000) 2.405 1.551 ( 0.000 -4.813 0.000) 4.813 1.582 ( 0.000 1.175 -0.686) 1.360 1.582 ( 0.000 4.880 0.686) 4.928 1.635 ( 0.000 -0.478 0.000) 0.478 1.653 ( 0.000 2.496 0.000) 2.496 1.666 ( 0.000 -0.793 -0.000) 0.793 1.678 ( 0.000 2.180 0.000) 2.180 1.776 ( 0.000 0.907 0.000) 0.907 1.816 ( 0.000 2.685 0.000) 2.685 1.841 ( 0.000 1.004 0.000) 1.004 1.853 ( 0.000 0.166 -0.000) 0.166 1.859 ( 0.000 -2.165 0.000) 2.165 1.891 ( 0.000 -1.999 -0.000) 1.999 1.918 ( 0.000 5.027 0.000) 5.027 1.943 ( 0.000 1.595 0.000) 1.595 1.961 ( 0.000 -0.778 0.000) 0.778 1.967 ( 0.000 0.115 0.000) 0.115 1.990 ( 0.000 -3.209 0.000) 3.209 2.010 ( 0.000 -0.080 0.000) 0.080 2.034 ( 0.000 0.802 0.000) 0.802 2.060 ( 0.000 2.012 0.000) 2.012 2.066 ( 0.000 0.351 -0.000) 0.351 2.078 ( 0.000 1.085 0.000) 1.085 2.110 ( 0.000 1.102 0.000) 1.102 2.126 ( 0.000 -1.418 0.000) 1.418 2.153 ( 0.000 -5.827 0.000) 5.827 2.169 ( 0.000 -0.438 0.000) 0.438 2.193 ( 0.000 -1.428 -0.000) 1.428 2.207 ( 0.000 -1.800 0.000) 1.800 2.238 ( 0.000 4.977 0.000) 4.977 2.248 ( 0.000 1.094 0.000) 1.094 2.282 ( 0.000 -4.408 0.000) 4.408 2.313 ( 0.000 0.696 0.000) 0.696 2.320 ( 0.000 -1.368 -0.000) 1.368 2.353 ( 0.000 -3.141 0.000) 3.141 2.367 ( 0.000 1.364 0.000) 1.364 2.383 ( 0.000 -1.304 0.000) 1.304 2.390 ( 0.000 -1.116 0.000) 1.116 2.408 ( 0.000 0.709 0.000) 0.709 2.454 ( 0.000 1.973 0.000) 1.973 2.490 ( 0.000 -3.234 0.000) 3.234 2.525 ( 0.000 -5.368 -0.000) 5.368 2.533 ( 0.000 -2.172 0.000) 2.172 2.582 ( 0.000 3.264 0.000) 3.264 2.639 ( 0.000 1.404 0.000) 1.404 2.654 ( 0.000 3.053 0.000) 3.053 2.706 ( 0.000 0.283 0.000) 0.283 2.761 ( 0.000 -0.339 0.000) 0.339 2.774 ( 0.000 0.474 0.000) 0.474 2.786 ( 0.000 1.098 0.000) 1.098 2.835 ( 0.000 4.233 0.000) 4.233 2.861 ( 0.000 -2.824 0.000) 2.824 2.865 ( 0.000 1.636 0.000) 1.636 2.888 ( 0.000 1.281 0.000) 1.281 2.928 ( 0.000 2.712 0.000) 2.712 2.976 ( 0.000 -0.339 0.000) 0.339 2.995 ( 0.000 -2.157 -0.000) 2.157 3.012 ( 0.000 -1.926 0.000) 1.926 3.018 ( 0.000 7.577 0.000) 7.577 3.055 ( 0.000 -2.142 0.000) 2.142 3.078 ( 0.000 1.008 0.000) 1.008 3.082 ( 0.000 -6.551 0.000) 6.551 3.100 ( 0.000 -4.467 0.000) 4.467 3.128 ( 0.000 -0.918 0.000) 0.918 3.142 ( 0.000 -2.934 -0.000) 2.934 3.185 ( 0.000 3.986 0.000) 3.986 3.215 ( 0.000 0.316 -0.000) 0.316 3.269 ( 0.000 0.384 0.000) 0.384 3.279 ( 0.000 -0.777 0.000) 0.777 3.297 ( 0.000 3.852 -0.000) 3.852 3.308 ( 0.000 4.176 -0.000) 4.176 3.362 ( 0.000 -1.976 -0.000) 1.976 3.368 ( 0.000 0.731 0.000) 0.731 3.416 ( 0.000 1.984 0.000) 1.984 3.430 ( 0.000 1.401 -0.000) 1.401 3.440 ( 0.000 4.140 0.000) 4.140 3.441 ( 0.000 -2.237 -0.000) 2.237 3.459 ( 0.000 1.067 0.000) 1.067 3.488 ( 0.000 2.243 0.000) 2.243 3.501 ( 0.000 -1.122 0.000) 1.122 3.507 ( 0.000 -1.609 -0.000) 1.609 3.538 ( 0.000 -3.037 0.000) 3.037 3.546 ( 0.000 -0.371 0.000) 0.371 3.570 ( 0.000 -5.428 0.000) 5.428 3.572 ( 0.000 -2.172 -0.000) 2.172 3.623 ( 0.000 -0.299 0.000) 0.299 3.626 ( 0.000 -0.398 0.000) 0.398 3.640 ( 0.000 1.386 -0.000) 1.386 3.658 ( 0.000 0.312 0.000) 0.312 3.690 ( 0.000 -0.265 0.000) 0.265 3.714 ( 0.000 -1.359 0.000) 1.359 3.745 ( 0.000 -2.049 0.000) 2.049 3.758 ( 0.000 -2.707 0.000) 2.707 3.803 ( 0.000 -1.718 0.000) 1.718 3.803 ( 0.000 0.573 -0.000) 0.573 3.839 ( 0.000 1.481 0.000) 1.481 3.872 ( 0.000 1.189 0.000) 1.189 3.878 ( 0.000 -1.235 -0.000) 1.235 3.902 ( 0.000 -0.834 0.000) 0.834 3.936 ( 0.000 1.069 0.000) 1.069 3.960 ( 0.000 -0.168 0.000) 0.168 3.996 ( 0.000 2.983 0.000) 2.983 4.001 ( 0.000 3.378 -0.000) 3.378 4.024 ( 0.000 0.218 0.000) 0.218 4.032 ( 0.000 1.966 0.000) 1.966 4.045 ( 0.000 0.606 0.000) 0.606 4.051 ( 0.000 -0.490 0.000) 0.490 4.060 ( 0.000 0.968 0.000) 0.968 4.091 ( 0.000 -0.595 -0.000) 0.595 4.109 ( 0.000 0.487 0.000) 0.487 4.125 ( 0.000 -0.988 0.000) 0.988 4.147 ( 0.000 -1.524 -0.000) 1.524 4.153 ( 0.000 -0.210 0.000) 0.210 4.157 ( 0.000 -0.334 0.000) 0.334 4.170 ( 0.000 -2.142 0.000) 2.142 4.174 ( 0.000 -0.609 -0.000) 0.609 4.207 ( 0.000 -1.024 0.000) 1.024 4.262 ( 0.000 1.367 0.000) 1.367 4.276 ( 0.000 1.840 0.000) 1.840 4.286 ( 0.000 1.596 0.000) 1.596 4.329 ( 0.000 -1.773 0.000) 1.773 4.384 ( 0.000 0.892 0.000) 0.892 4.388 ( 0.000 0.330 0.000) 0.330 4.403 ( 0.000 1.328 0.000) 1.328 4.418 ( 0.000 0.338 0.000) 0.338 4.424 ( 0.000 1.282 0.000) 1.282 4.450 ( 0.000 -0.028 0.000) 0.028 4.510 ( 0.000 3.635 -0.000) 3.635 4.513 ( 0.000 -0.082 0.000) 0.082 4.549 ( 0.000 -2.394 0.000) 2.394 4.573 ( 0.000 -1.554 0.000) 1.554 4.624 ( 0.000 0.914 0.000) 0.914 4.631 ( 0.000 -0.924 0.000) 0.924 4.642 ( 0.000 3.519 0.000) 3.519 4.745 ( 0.000 -4.033 0.000) 4.033 4.772 ( 0.000 -1.657 0.000) 1.657 4.784 ( 0.000 -1.614 0.000) 1.614 4.800 ( 0.000 0.345 0.000) 0.345 4.813 ( 0.000 -0.940 0.000) 0.940 4.860 ( 0.000 2.808 0.000) 2.808 4.889 ( 0.000 0.047 0.000) 0.047 4.961 ( 0.000 1.731 0.000) 1.731 4.991 ( 0.000 -1.249 0.000) 1.249 5.299 ( 0.000 0.538 0.000) 0.538 5.308 ( 0.000 0.675 0.000) 0.675 5.312 ( 0.000 -0.649 -0.000) 0.649 5.324 ( 0.000 -0.702 0.000) 0.702 5.411 ( 0.000 1.717 0.000) 1.717 5.436 ( 0.000 -0.186 0.000) 0.186 5.473 ( 0.000 -0.649 0.000) 0.649 5.476 ( 0.000 -0.460 0.000) 0.460 5.577 ( 0.000 0.419 0.000) 0.419 5.587 ( 0.000 -0.343 0.000) 0.343 5.606 ( 0.000 1.464 0.000) 1.464 5.639 ( 0.000 -1.364 0.000) 1.364 5.747 ( 0.000 0.248 0.000) 0.248 5.769 ( 0.000 -1.782 0.000) 1.782 5.862 ( 0.000 0.512 0.000) 0.512 5.863 ( 0.000 0.167 0.000) 0.167 5.963 ( 0.000 1.760 0.000) 1.760 5.995 ( 0.000 -0.769 0.000) 0.769 6.034 ( 0.000 0.741 0.000) 0.741 6.058 ( 0.000 -2.393 0.000) 2.393 6.122 ( 0.000 2.765 0.000) 2.765 6.185 ( 0.000 -3.649 0.000) 3.649 6.288 ( 0.000 2.051 0.000) 2.051 6.318 ( 0.000 -0.350 0.000) 0.350 6.838 ( 0.000 0.219 0.000) 0.219 6.844 ( 0.000 -0.312 0.000) 0.312 6.905 ( 0.000 1.072 0.000) 1.072 6.933 ( 0.000 -1.426 0.000) 1.426 7.176 ( 0.000 0.822 0.000) 0.822 7.198 ( 0.000 -1.036 0.000) 1.036 7.232 ( 0.000 0.068 0.000) 0.068 7.243 ( 0.000 -0.759 0.000) 0.759 7.280 ( 0.000 1.072 0.000) 1.072 7.294 ( 0.000 0.143 0.000) 0.143 7.301 ( 0.000 0.139 0.000) 0.139 7.312 ( 0.000 -0.481 0.000) 0.481 ======================= Grid point 57 (23/24) ======================= q-point: ( 0.25 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( 2.687 7.748 0.000) 8.201 0.923 ( -0.029 2.419 0.000) 2.419 1.037 ( -0.521 -2.733 0.000) 2.782 1.072 ( -2.066 -2.295 0.000) 3.088 1.107 ( 1.051 -0.267 0.000) 1.085 1.136 ( 1.943 -3.525 0.000) 4.025 1.202 ( 2.154 0.802 0.000) 2.298 1.255 ( 2.728 -3.656 0.000) 4.561 1.282 ( 2.134 3.500 0.000) 4.099 1.324 ( -2.152 1.839 0.000) 2.831 1.405 ( 3.396 1.070 0.000) 3.561 1.460 ( -6.827 1.355 0.000) 6.960 1.486 ( -0.322 -4.079 0.000) 4.092 1.497 ( 2.273 1.319 0.000) 2.628 1.546 ( -3.225 -1.929 0.000) 3.758 1.555 ( -2.955 -1.202 0.000) 3.190 1.588 ( -0.365 -0.700 0.000) 0.790 1.614 ( -1.485 -1.578 0.000) 2.167 1.669 ( -0.407 1.761 0.000) 1.807 1.685 ( -1.594 0.260 0.000) 1.615 1.732 ( -1.476 4.531 0.000) 4.765 1.790 ( -1.256 1.157 0.000) 1.708 1.796 ( -3.553 0.992 -0.000) 3.689 1.825 ( -0.481 -0.135 0.000) 0.500 1.840 ( -2.932 2.000 0.000) 3.549 1.871 ( -0.513 1.793 0.000) 1.865 1.900 ( -0.862 0.052 0.000) 0.864 1.937 ( 0.673 0.586 0.000) 0.892 1.939 ( 0.114 -1.271 -0.000) 1.276 1.973 ( -1.320 0.657 0.000) 1.475 1.999 ( -0.584 -1.034 0.000) 1.188 2.016 ( -2.931 -0.748 0.000) 3.025 2.047 ( 0.472 -0.264 0.000) 0.541 2.061 ( 0.695 -0.011 0.000) 0.695 2.066 ( -1.360 0.297 0.000) 1.392 2.087 ( 1.112 1.175 0.000) 1.618 2.109 ( 1.378 1.398 0.000) 1.963 2.131 ( 1.021 -0.644 0.000) 1.207 2.147 ( -0.199 0.506 0.000) 0.544 2.161 ( 1.200 -1.993 0.000) 2.326 2.207 ( -0.049 -2.542 0.000) 2.542 2.222 ( 0.016 -3.300 0.000) 3.300 2.258 ( 1.217 -1.023 0.000) 1.590 2.278 ( 1.020 -1.544 0.000) 1.851 2.289 ( 0.473 1.978 0.000) 2.034 2.298 ( 1.225 0.677 0.000) 1.400 2.310 ( 0.300 -2.252 0.000) 2.271 2.355 ( 0.723 -1.564 0.000) 1.722 2.389 ( 2.220 0.778 0.000) 2.352 2.411 ( 0.841 0.523 0.000) 0.991 2.414 ( 3.629 -1.474 0.000) 3.917 2.436 ( 3.284 -0.556 0.000) 3.331 2.521 ( 1.854 2.025 0.000) 2.746 2.547 ( 4.494 -3.384 0.000) 5.625 2.559 ( 3.482 2.049 0.000) 4.040 2.575 ( 1.051 0.821 0.000) 1.334 2.628 ( -1.807 1.325 0.000) 2.241 2.633 ( -1.328 1.481 0.000) 1.989 2.652 ( 6.249 -3.328 0.000) 7.080 2.682 ( -0.924 0.070 0.000) 0.926 2.729 ( -2.781 -1.843 0.000) 3.336 2.762 ( -0.469 -2.380 0.000) 2.426 2.776 ( 0.972 3.597 0.000) 3.726 2.834 ( -1.282 -0.572 0.000) 1.404 2.865 ( -0.870 3.721 0.000) 3.822 2.871 ( 0.823 2.182 0.000) 2.332 2.897 ( 2.678 2.422 0.000) 3.611 2.933 ( 0.000 -0.017 0.000) 0.017 2.942 ( -1.482 -1.384 -0.000) 2.028 2.975 ( -2.319 -0.995 0.000) 2.523 2.986 ( -2.631 -0.852 0.000) 2.766 3.013 ( -1.903 0.125 0.000) 1.907 3.055 ( 0.466 7.376 0.000) 7.390 3.059 ( -5.007 -1.573 0.000) 5.248 3.078 ( 0.588 -3.808 0.000) 3.854 3.113 ( -4.550 1.605 0.000) 4.824 3.115 ( 0.987 -1.111 -0.000) 1.486 3.135 ( -1.446 -1.320 -0.000) 1.958 3.198 ( 0.443 1.905 -0.000) 1.956 3.210 ( 0.148 -0.227 0.000) 0.271 3.237 ( -4.884 1.643 0.000) 5.153 3.243 ( -1.103 -1.338 0.000) 1.734 3.255 ( 0.241 -1.945 -0.000) 1.960 3.289 ( -0.760 0.039 0.000) 0.761 3.333 ( -0.877 -1.003 -0.000) 1.332 3.344 ( -2.548 -0.479 -0.000) 2.593 3.352 ( -0.335 1.932 0.000) 1.961 3.355 ( -2.518 -2.786 -0.000) 3.755 3.415 ( 0.016 -1.640 0.000) 1.640 3.425 ( -1.514 2.724 -0.000) 3.116 3.456 ( -0.782 -1.033 0.000) 1.295 3.468 ( 0.879 2.016 0.000) 2.200 3.496 ( -0.624 -2.145 -0.000) 2.234 3.517 ( -1.240 -1.211 0.000) 1.734 3.524 ( -1.981 1.203 -0.000) 2.317 3.551 ( -0.118 -0.404 0.000) 0.421 3.590 ( 0.364 -2.387 0.000) 2.414 3.592 ( 1.705 1.869 -0.000) 2.530 3.626 ( -2.454 -2.051 0.000) 3.199 3.650 ( 2.283 0.862 0.000) 2.440 3.666 ( -0.199 -1.277 0.000) 1.292 3.705 ( 2.814 -0.396 0.000) 2.842 3.727 ( 3.682 -2.585 0.000) 4.499 3.734 ( 2.893 -1.371 0.000) 3.202 3.774 ( 1.505 1.437 0.000) 2.081 3.811 ( 2.069 0.340 0.000) 2.097 3.821 ( 2.682 1.965 0.000) 3.325 3.843 ( 0.614 0.801 0.000) 1.009 3.852 ( 1.909 2.143 -0.000) 2.870 3.872 ( 0.209 0.951 0.000) 0.973 3.885 ( -0.421 -0.681 0.000) 0.800 3.899 ( 1.784 -2.086 0.000) 2.745 3.940 ( -0.318 1.088 0.000) 1.134 3.965 ( 0.016 2.081 0.000) 2.081 3.982 ( -0.187 -0.871 0.000) 0.891 4.001 ( -1.023 0.301 0.000) 1.067 4.021 ( 1.360 0.138 0.000) 1.367 4.025 ( 0.763 0.841 0.000) 1.136 4.052 ( 0.993 -1.334 0.000) 1.663 4.059 ( 0.583 -1.880 0.000) 1.969 4.080 ( -0.108 1.698 0.000) 1.702 4.100 ( 0.183 -0.770 0.000) 0.792 4.118 ( 1.225 0.734 0.000) 1.428 4.131 ( 0.046 0.304 0.000) 0.307 4.135 ( -0.672 -0.468 0.000) 0.819 4.154 ( 0.101 -0.667 0.000) 0.674 4.160 ( 0.019 -0.507 0.000) 0.507 4.177 ( 0.732 -1.184 0.000) 1.392 4.182 ( 0.240 -0.127 -0.000) 0.272 4.212 ( 0.339 -1.116 0.000) 1.167 4.258 ( -1.345 2.125 0.000) 2.515 4.267 ( 0.609 0.628 0.000) 0.874 4.287 ( -0.272 1.481 0.000) 1.506 4.316 ( -3.182 0.279 0.000) 3.195 4.336 ( -1.090 1.457 0.000) 1.820 4.359 ( -2.072 -0.344 0.000) 2.100 4.388 ( -0.601 1.052 0.000) 1.211 4.422 ( -0.353 -1.488 0.000) 1.529 4.437 ( 1.344 1.322 0.000) 1.885 4.461 ( 0.101 0.208 0.000) 0.232 4.511 ( -0.545 1.676 0.000) 1.762 4.516 ( -1.339 2.398 0.000) 2.747 4.524 ( 1.893 -0.827 0.000) 2.066 4.593 ( 0.136 -0.349 0.000) 0.375 4.621 ( -0.825 2.629 0.000) 2.755 4.635 ( 1.012 -2.255 0.000) 2.472 4.652 ( 0.965 -2.085 0.000) 2.298 4.707 ( -3.388 -4.942 0.000) 5.992 4.780 ( 1.277 1.434 0.000) 1.920 4.803 ( 0.973 -0.575 0.000) 1.130 4.807 ( 0.593 0.610 0.000) 0.851 4.831 ( 1.403 -1.239 0.000) 1.871 4.859 ( -0.112 2.673 0.000) 2.676 4.893 ( -0.036 -0.430 0.000) 0.431 4.953 ( -0.589 1.411 0.000) 1.529 4.976 ( -1.294 -0.919 0.000) 1.587 5.292 ( -0.489 0.593 0.000) 0.769 5.304 ( -0.549 -0.401 0.000) 0.680 5.313 ( -0.100 -0.047 0.000) 0.111 5.318 ( 0.026 -0.376 0.000) 0.377 5.413 ( 0.262 1.555 0.000) 1.577 5.432 ( -0.365 0.135 0.000) 0.389 5.474 ( -0.015 -0.702 0.000) 0.702 5.475 ( -0.016 -0.580 0.000) 0.580 5.585 ( 0.652 0.449 0.000) 0.791 5.594 ( 0.582 -0.208 0.000) 0.618 5.607 ( 0.128 1.092 0.000) 1.099 5.633 ( -0.554 -1.091 0.000) 1.223 5.756 ( 0.823 0.030 0.000) 0.824 5.773 ( 0.317 -1.559 0.000) 1.591 5.854 ( -0.630 0.493 0.000) 0.800 5.856 ( -0.561 0.322 0.000) 0.647 5.966 ( 0.302 1.074 0.000) 1.116 5.988 ( -0.579 -0.695 0.000) 0.904 6.038 ( 0.387 0.616 0.000) 0.728 6.058 ( -0.102 -1.716 0.000) 1.719 6.114 ( -0.475 2.092 0.000) 2.145 6.160 ( -2.098 -2.492 0.000) 3.257 6.289 ( 0.174 1.401 0.000) 1.412 6.308 ( -0.667 -0.123 0.000) 0.678 6.844 ( 0.532 0.143 0.000) 0.551 6.849 ( 0.443 -0.304 0.000) 0.537 6.889 ( -1.218 0.701 0.000) 1.405 6.907 ( -1.974 -0.884 0.000) 2.163 7.181 ( 0.384 0.621 0.000) 0.731 7.196 ( -0.174 -0.736 0.000) 0.756 7.244 ( 1.000 0.422 0.000) 1.086 7.259 ( 0.974 -0.963 0.000) 1.369 7.285 ( 0.267 0.610 0.000) 0.666 7.293 ( -0.011 0.090 0.000) 0.091 7.305 ( 0.338 0.208 0.000) 0.397 7.314 ( 0.089 -0.423 0.000) 0.432 ======================= Grid point 59 (24/24) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 3.34e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 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: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( -2.381 5.700 0.000) 6.178 0.897 ( 2.381 5.700 0.000) 6.178 1.038 ( -0.767 -2.321 0.000) 2.445 1.038 ( 0.767 -2.321 0.000) 2.445 1.161 ( -1.616 -2.056 0.000) 2.615 1.161 ( 1.616 -2.056 0.000) 2.615 1.250 ( -2.053 -0.168 0.000) 2.060 1.250 ( 2.053 -0.168 0.000) 2.060 1.324 ( -2.402 -0.082 0.000) 2.404 1.324 ( 2.402 -0.082 0.000) 2.404 1.388 ( -5.581 -0.279 0.000) 5.588 1.388 ( 5.581 -0.279 0.000) 5.588 1.444 ( -3.691 -0.066 0.000) 3.692 1.444 ( 3.691 -0.066 0.000) 3.692 1.558 ( -1.250 0.765 0.000) 1.465 1.558 ( 1.250 0.765 0.000) 1.465 1.594 ( -4.182 -0.465 -0.000) 4.208 1.594 ( 4.182 -0.465 0.000) 4.208 1.659 ( -3.438 -4.447 0.000) 5.621 1.659 ( 3.438 -4.447 0.000) 5.621 1.732 ( -1.154 3.901 0.000) 4.068 1.732 ( 1.154 3.901 0.000) 4.068 1.789 ( -0.517 4.017 0.000) 4.050 1.789 ( 0.517 4.017 0.000) 4.050 1.853 ( -2.513 1.487 0.000) 2.920 1.853 ( 2.513 1.487 0.000) 2.920 1.911 ( -1.888 0.991 0.000) 2.133 1.911 ( 1.888 0.991 0.000) 2.133 1.954 ( -1.963 0.864 0.000) 2.145 1.954 ( 1.963 0.864 0.000) 2.145 1.999 ( -2.807 0.727 0.000) 2.899 1.999 ( 2.807 0.727 0.000) 2.899 2.024 ( -1.959 -2.456 0.000) 3.142 2.024 ( 1.959 -2.456 0.000) 3.142 2.070 ( -1.941 -0.382 0.000) 1.978 2.070 ( 1.941 -0.382 0.000) 1.978 2.141 ( -0.292 -3.754 0.000) 3.765 2.141 ( 0.292 -3.754 0.000) 3.765 2.186 ( -0.826 -1.338 0.000) 1.572 2.186 ( 0.826 -1.338 0.000) 1.572 2.206 ( -2.542 -2.114 0.000) 3.306 2.206 ( 2.542 -2.114 0.000) 3.306 2.280 ( -0.618 -0.724 0.000) 0.952 2.280 ( 0.618 -0.724 0.000) 0.952 2.310 ( -0.853 -0.088 0.000) 0.858 2.310 ( 0.853 -0.088 0.000) 0.858 2.363 ( -0.597 2.466 0.000) 2.537 2.363 ( 0.597 2.466 0.000) 2.537 2.397 ( -1.198 -0.358 0.000) 1.250 2.397 ( 1.198 -0.358 0.000) 1.250 2.480 ( -1.395 -1.861 0.000) 2.326 2.480 ( 1.395 -1.861 0.000) 2.326 2.548 ( -3.093 2.537 0.000) 4.000 2.548 ( 3.093 2.537 0.000) 4.000 2.600 ( -0.885 -0.556 0.000) 1.046 2.600 ( 0.885 -0.556 0.000) 1.046 2.634 ( -2.835 2.164 0.000) 3.566 2.634 ( 2.835 2.164 0.000) 3.566 2.670 ( -3.633 -1.682 0.000) 4.003 2.670 ( 3.633 -1.682 0.000) 4.003 2.765 ( -2.937 -3.244 0.000) 4.376 2.765 ( 2.937 -3.244 0.000) 4.376 2.827 ( -2.973 3.688 0.000) 4.737 2.827 ( 2.973 3.688 0.000) 4.737 2.857 ( -5.812 4.400 -0.000) 7.290 2.857 ( 5.812 4.400 0.000) 7.290 2.906 ( -2.510 0.520 0.000) 2.563 2.906 ( 2.510 0.520 0.000) 2.563 2.912 ( -1.671 -0.766 0.000) 1.838 2.912 ( 1.671 -0.766 -0.000) 1.838 2.948 ( -0.788 2.777 -0.000) 2.887 2.948 ( 0.788 2.777 -0.000) 2.887 3.036 ( -2.362 -5.973 0.000) 6.423 3.036 ( 2.362 -5.973 0.000) 6.423 3.084 ( -0.517 -1.899 -0.000) 1.968 3.084 ( 0.517 -1.899 -0.000) 1.968 3.137 ( -2.171 2.819 0.000) 3.558 3.137 ( 2.171 2.819 0.000) 3.558 3.179 ( -2.327 -1.275 -0.000) 2.653 3.179 ( 2.327 -1.275 -0.000) 2.653 3.218 ( -1.721 0.532 0.000) 1.801 3.218 ( 1.721 0.532 0.000) 1.801 3.248 ( -2.037 -1.429 -0.000) 2.488 3.248 ( 2.037 -1.429 -0.000) 2.488 3.323 ( -0.865 1.518 0.000) 1.747 3.323 ( 0.865 1.518 0.000) 1.747 3.358 ( -2.969 -0.917 0.000) 3.107 3.358 ( 2.969 -0.917 0.000) 3.107 3.427 ( -3.498 -1.904 0.000) 3.983 3.427 ( 3.498 -1.904 0.000) 3.983 3.454 ( -2.397 2.707 0.000) 3.616 3.454 ( 2.397 2.707 0.000) 3.616 3.510 ( -1.492 -2.140 0.000) 2.609 3.510 ( 1.492 -2.140 0.000) 2.609 3.536 ( -2.222 1.164 -0.000) 2.509 3.536 ( 2.222 1.164 0.000) 2.509 3.570 ( -1.715 -1.793 0.000) 2.482 3.570 ( 1.715 -1.793 0.000) 2.482 3.636 ( -1.856 -0.675 0.000) 1.974 3.636 ( 1.856 -0.675 0.000) 1.974 3.694 ( -1.922 1.451 0.000) 2.408 3.694 ( 1.922 1.451 0.000) 2.408 3.779 ( -1.262 -2.838 0.000) 3.106 3.779 ( 1.262 -2.838 0.000) 3.106 3.814 ( -0.718 2.816 0.000) 2.906 3.814 ( 0.718 2.816 0.000) 2.906 3.839 ( -1.695 2.135 0.000) 2.726 3.839 ( 1.695 2.135 0.000) 2.726 3.868 ( -0.700 -0.887 0.000) 1.130 3.868 ( 0.700 -0.887 0.000) 1.130 3.916 ( -1.424 1.172 0.000) 1.844 3.916 ( 1.424 1.172 0.000) 1.844 3.961 ( -1.385 -0.198 0.000) 1.399 3.961 ( 1.385 -0.198 0.000) 1.399 3.980 ( -1.763 -1.077 -0.000) 2.066 3.980 ( 1.763 -1.077 -0.000) 2.066 4.049 ( -0.136 -0.598 0.000) 0.614 4.049 ( 0.136 -0.598 0.000) 0.614 4.072 ( -1.319 0.177 0.000) 1.331 4.072 ( 1.319 0.177 0.000) 1.331 4.081 ( -1.685 -1.431 0.000) 2.211 4.081 ( 1.685 -1.431 0.000) 2.211 4.112 ( -0.690 -0.705 0.000) 0.987 4.112 ( 0.690 -0.705 0.000) 0.987 4.153 ( -1.093 1.159 0.000) 1.594 4.153 ( 1.093 1.159 0.000) 1.594 4.171 ( -1.190 0.245 0.000) 1.215 4.171 ( 1.190 0.245 0.000) 1.215 4.210 ( -1.027 -1.218 0.000) 1.593 4.210 ( 1.027 -1.218 0.000) 1.593 4.241 ( -1.672 2.574 0.000) 3.069 4.241 ( 1.672 2.574 0.000) 3.069 4.284 ( -0.715 -0.844 0.000) 1.106 4.284 ( 0.715 -0.844 0.000) 1.106 4.331 ( -0.697 2.056 0.000) 2.171 4.331 ( 0.697 2.056 0.000) 2.171 4.400 ( -1.507 -0.783 0.000) 1.698 4.400 ( 1.507 -0.783 0.000) 1.698 4.457 ( -0.538 0.402 0.000) 0.672 4.457 ( 0.538 0.402 0.000) 0.672 4.501 ( -0.490 3.266 0.000) 3.302 4.501 ( 0.490 3.266 0.000) 3.302 4.586 ( -2.222 -1.528 0.000) 2.697 4.586 ( 2.222 -1.528 0.000) 2.697 4.616 ( -2.194 -1.005 0.000) 2.413 4.616 ( 2.194 -1.005 0.000) 2.413 4.663 ( -0.949 -3.119 0.000) 3.260 4.663 ( 0.949 -3.119 0.000) 3.260 4.812 ( -0.469 0.189 0.000) 0.506 4.812 ( 0.469 0.189 0.000) 0.506 4.823 ( -1.490 2.470 0.000) 2.885 4.823 ( 1.490 2.470 0.000) 2.885 4.878 ( -1.369 -0.760 0.000) 1.566 4.878 ( 1.369 -0.760 0.000) 1.566 4.951 ( -0.682 0.240 0.000) 0.723 4.951 ( 0.682 0.240 0.000) 0.723 5.290 ( -0.388 0.063 0.000) 0.393 5.290 ( 0.388 0.063 0.000) 0.393 5.317 ( -0.165 -0.240 0.000) 0.291 5.317 ( 0.165 -0.240 0.000) 0.291 5.422 ( -0.544 1.023 0.000) 1.158 5.422 ( 0.544 1.023 0.000) 1.158 5.474 ( -0.060 -0.807 0.000) 0.809 5.474 ( 0.060 -0.807 0.000) 0.809 5.597 ( -0.357 0.547 0.000) 0.653 5.597 ( 0.357 0.547 0.000) 0.653 5.617 ( -0.841 -0.388 0.000) 0.926 5.617 ( 0.841 -0.388 0.000) 0.926 5.773 ( -0.519 -0.760 0.000) 0.920 5.773 ( 0.519 -0.760 0.000) 0.920 5.846 ( -0.114 0.460 0.000) 0.474 5.846 ( 0.114 0.460 0.000) 0.474 5.975 ( -0.582 -0.109 0.000) 0.592 5.975 ( 0.582 -0.109 0.000) 0.592 6.050 ( -0.648 -0.062 0.000) 0.651 6.050 ( 0.648 -0.062 0.000) 0.651 6.120 ( -1.284 -0.215 0.000) 1.302 6.120 ( 1.284 -0.215 0.000) 1.302 6.296 ( -0.474 0.449 0.000) 0.653 6.296 ( 0.474 0.449 0.000) 0.653 6.858 ( -0.394 -0.141 0.000) 0.418 6.858 ( 0.394 -0.141 0.000) 0.418 6.872 ( -0.696 -0.002 0.000) 0.696 6.872 ( 0.696 -0.002 0.000) 0.696 7.190 ( -0.413 0.021 0.000) 0.414 7.190 ( 0.413 0.021 0.000) 0.414 7.263 ( -0.603 0.129 0.000) 0.616 7.263 ( 0.603 0.129 0.000) 0.616 7.291 ( -0.309 -0.205 0.000) 0.371 7.291 ( 0.309 -0.205 0.000) 0.371 7.313 ( -0.262 -0.064 0.000) 0.270 7.313 ( 0.262 -0.064 0.000) 0.270 =================== 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 3/13824 10.0 31.300 31.237 22.172 0.000 0.000 0.000 3/13824 20.0 7.112 6.309 4.598 0.000 0.000 0.000 3/13824 30.0 3.370 2.866 2.191 0.000 0.000 0.000 3/13824 40.0 2.110 1.764 1.395 0.000 0.000 0.000 3/13824 50.0 1.521 1.263 1.021 0.000 0.000 0.000 3/13824 60.0 1.189 0.985 0.808 0.000 0.000 0.000 3/13824 70.0 0.978 0.810 0.670 0.000 0.000 0.000 3/13824 80.0 0.833 0.689 0.575 0.000 0.000 0.000 3/13824 90.0 0.726 0.601 0.504 0.000 0.000 0.000 3/13824 100.0 0.644 0.534 0.449 0.000 0.000 0.000 3/13824 110.0 0.580 0.481 0.406 0.000 0.000 0.000 3/13824 120.0 0.527 0.438 0.370 0.000 0.000 0.000 3/13824 130.0 0.484 0.402 0.340 0.000 0.000 0.000 3/13824 140.0 0.447 0.372 0.315 0.000 0.000 0.000 3/13824 150.0 0.416 0.346 0.294 0.000 0.000 0.000 3/13824 160.0 0.389 0.324 0.275 0.000 0.000 0.000 3/13824 170.0 0.365 0.304 0.258 0.000 0.000 0.000 3/13824 180.0 0.344 0.287 0.244 0.000 0.000 0.000 3/13824 190.0 0.325 0.271 0.231 0.000 0.000 0.000 3/13824 200.0 0.309 0.257 0.219 0.000 0.000 0.000 3/13824 210.0 0.294 0.245 0.209 0.000 0.000 0.000 3/13824 220.0 0.280 0.234 0.199 0.000 0.000 0.000 3/13824 230.0 0.268 0.223 0.190 0.000 0.000 0.000 3/13824 240.0 0.256 0.214 0.182 0.000 0.000 0.000 3/13824 250.0 0.246 0.205 0.175 0.000 0.000 0.000 3/13824 260.0 0.236 0.197 0.168 0.000 0.000 0.000 3/13824 270.0 0.228 0.190 0.162 0.000 0.000 0.000 3/13824 280.0 0.219 0.183 0.156 0.000 0.000 0.000 3/13824 290.0 0.212 0.177 0.151 0.000 0.000 0.000 3/13824 300.0 0.205 0.171 0.146 0.000 0.000 0.000 3/13824 310.0 0.198 0.165 0.141 0.000 0.000 0.000 3/13824 320.0 0.192 0.160 0.137 0.000 0.000 0.000 3/13824 330.0 0.186 0.155 0.133 0.000 0.000 0.000 3/13824 340.0 0.180 0.151 0.129 0.000 0.000 0.000 3/13824 350.0 0.175 0.146 0.125 0.000 0.000 0.000 3/13824 360.0 0.170 0.142 0.122 0.000 0.000 0.000 3/13824 370.0 0.166 0.139 0.118 0.000 0.000 0.000 3/13824 380.0 0.161 0.135 0.115 0.000 0.000 0.000 3/13824 390.0 0.157 0.131 0.112 0.000 0.000 0.000 3/13824 400.0 0.153 0.128 0.110 0.000 0.000 0.000 3/13824 410.0 0.149 0.125 0.107 0.000 0.000 0.000 3/13824 420.0 0.146 0.122 0.104 0.000 0.000 0.000 3/13824 430.0 0.142 0.119 0.102 0.000 0.000 0.000 3/13824 440.0 0.139 0.117 0.100 0.000 0.000 0.000 3/13824 450.0 0.136 0.114 0.097 0.000 0.000 0.000 3/13824 460.0 0.133 0.111 0.095 0.000 0.000 0.000 3/13824 470.0 0.130 0.109 0.093 0.000 0.000 0.000 3/13824 480.0 0.128 0.107 0.091 0.000 0.000 0.000 3/13824 490.0 0.125 0.105 0.089 0.000 0.000 0.000 3/13824 500.0 0.123 0.103 0.088 0.000 0.000 0.000 3/13824 510.0 0.120 0.101 0.086 0.000 0.000 0.000 3/13824 520.0 0.118 0.099 0.084 0.000 0.000 0.000 3/13824 530.0 0.116 0.097 0.083 0.000 0.000 0.000 3/13824 540.0 0.113 0.095 0.081 0.000 0.000 0.000 3/13824 550.0 0.111 0.093 0.080 0.000 0.000 0.000 3/13824 560.0 0.109 0.092 0.078 0.000 0.000 0.000 3/13824 570.0 0.107 0.090 0.077 0.000 0.000 0.000 3/13824 580.0 0.106 0.088 0.076 0.000 0.000 0.000 3/13824 590.0 0.104 0.087 0.074 0.000 0.000 0.000 3/13824 600.0 0.102 0.085 0.073 0.000 0.000 0.000 3/13824 610.0 0.100 0.084 0.072 0.000 0.000 0.000 3/13824 620.0 0.099 0.083 0.071 0.000 0.000 0.000 3/13824 630.0 0.097 0.081 0.070 0.000 0.000 0.000 3/13824 640.0 0.096 0.080 0.069 0.000 0.000 0.000 3/13824 650.0 0.094 0.079 0.068 0.000 0.000 0.000 3/13824 660.0 0.093 0.078 0.066 0.000 0.000 0.000 3/13824 670.0 0.091 0.077 0.066 0.000 0.000 0.000 3/13824 680.0 0.090 0.075 0.065 0.000 0.000 0.000 3/13824 690.0 0.089 0.074 0.064 0.000 0.000 0.000 3/13824 700.0 0.088 0.073 0.063 0.000 0.000 0.000 3/13824 710.0 0.086 0.072 0.062 0.000 0.000 0.000 3/13824 720.0 0.085 0.071 0.061 0.000 0.000 0.000 3/13824 730.0 0.084 0.070 0.060 0.000 0.000 0.000 3/13824 740.0 0.083 0.069 0.059 0.000 0.000 0.000 3/13824 750.0 0.082 0.068 0.059 0.000 0.000 0.000 3/13824 760.0 0.081 0.068 0.058 0.000 0.000 0.000 3/13824 770.0 0.080 0.067 0.057 0.000 0.000 0.000 3/13824 780.0 0.079 0.066 0.056 0.000 0.000 0.000 3/13824 790.0 0.078 0.065 0.056 0.000 0.000 0.000 3/13824 800.0 0.077 0.064 0.055 0.000 0.000 0.000 3/13824 810.0 0.076 0.063 0.054 0.000 0.000 0.000 3/13824 820.0 0.075 0.063 0.054 0.000 0.000 0.000 3/13824 830.0 0.074 0.062 0.053 0.000 0.000 0.000 3/13824 840.0 0.073 0.061 0.052 0.000 0.000 0.000 3/13824 850.0 0.072 0.060 0.052 0.000 0.000 0.000 3/13824 860.0 0.071 0.060 0.051 0.000 0.000 0.000 3/13824 870.0 0.070 0.059 0.050 0.000 0.000 0.000 3/13824 880.0 0.070 0.058 0.050 0.000 0.000 0.000 3/13824 890.0 0.069 0.058 0.049 0.000 0.000 0.000 3/13824 900.0 0.068 0.057 0.049 0.000 0.000 0.000 3/13824 910.0 0.067 0.056 0.048 0.000 0.000 0.000 3/13824 920.0 0.067 0.056 0.048 0.000 0.000 0.000 3/13824 930.0 0.066 0.055 0.047 0.000 0.000 0.000 3/13824 940.0 0.065 0.055 0.047 0.000 0.000 0.000 3/13824 950.0 0.065 0.054 0.046 0.000 0.000 0.000 3/13824 960.0 0.064 0.053 0.046 0.000 0.000 0.000 3/13824 970.0 0.063 0.053 0.045 0.000 0.000 0.000 3/13824 980.0 0.063 0.052 0.045 0.000 0.000 0.000 3/13824 990.0 0.062 0.052 0.044 0.000 0.000 0.000 3/13824 1000.0 0.061 0.051 0.044 0.000 0.000 0.000 3/13824 Thermal conductivity related properties were written into "kappa-m436.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:16:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|