----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:31:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.494850190000569 -5.203846030000000 0.000000000000000 b 4.494850190000569 5.203846030000000 0.000000000000000 c -3.785728730181792 0.000000000000000 14.518403283457248 Atomic positions (fractional): *1 Ge 0.57532396530078 0.73942844251590 0.86104039610007 72.640 2 Ge 0.26057155748410 0.42467603469922 0.63895960389993 72.640 3 Ge 0.42467603469922 0.26057155748410 0.13895960389993 72.640 4 Ge 0.73942844251590 0.57532396530078 0.36104039610007 72.640 *5 S 0.53858940833764 0.46141059166236 0.75000000000000 32.065 6 S 0.46141059166236 0.53858940833764 0.25000000000000 32.065 *7 S 0.00269689323284 0.25472744708590 0.67951582136031 32.065 8 S 0.74527255291410 0.99730310676716 0.82048417863969 32.065 9 S 0.99730310676716 0.74527255291411 0.32048417863969 32.065 10 S 0.25472744708590 0.00269689323284 0.17951582136031 32.065 *11 S 0.18996683247423 0.70718713062794 0.60412690957519 32.065 12 S 0.29281286937206 0.81003316752577 0.89587309042481 32.065 13 S 0.81003316752577 0.29281286937206 0.39587309042481 32.065 14 S 0.70718713062794 0.18996683247423 0.10412690957519 32.065 *15 S 0.36804561930623 0.23973593343558 0.52777392404761 32.065 16 S 0.76026406656442 0.63195438069377 0.97222607595239 32.065 17 S 0.63195438069377 0.76026406656442 0.47222607595240 32.065 18 S 0.23973593343558 0.36804561930623 0.02777392404761 32.065 *19 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 20 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 *21 Na 0.07978197980289 0.92021802019711 0.75000000000000 22.990 22 Na 0.92021802019711 0.07978197980289 0.25000000000000 22.990 *23 Na 0.55106560912391 0.99398396346965 0.63881781700904 22.990 24 Na 0.00601603653035 0.44893439087609 0.86118218299096 22.990 25 Na 0.44893439087609 0.00601603653035 0.36118218299096 22.990 26 Na 0.99398396346965 0.55106560912391 0.13881781700904 22.990 *27 Na 0.76213336342103 0.47232214895604 0.57516399965681 22.990 28 Na 0.52767785104396 0.23786663657897 0.92483600034319 22.990 29 Na 0.23786663657897 0.52767785104396 0.42483600034319 22.990 30 Na 0.47232214895604 0.76213336342103 0.07516399965681 22.990 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.989700380001137 0.000000000000000 0.000000000000000 b 0.000000000000000 10.407692060000000 0.000000000000000 c -3.785728730181792 0.000000000000000 14.518403283457248 Atomic positions (fractional): *1 Ge 0.65737620390834 0.08205223860756 0.86104039610007 72.640 > 1 2 Ge 0.34262379609166 0.08205223860756 0.63895960389993 72.640 > 2 3 Ge 0.34262379609166 0.91794776139244 0.13895960389993 72.640 > 3 4 Ge 0.65737620390834 0.91794776139244 0.36104039610007 72.640 > 4 5 Ge 0.15737620390834 0.58205223860756 0.86104039610007 72.640 > 1 6 Ge 0.84262379609166 0.58205223860756 0.63895960389993 72.640 > 2 7 Ge 0.84262379609166 0.41794776139244 0.13895960389993 72.640 > 3 8 Ge 0.15737620390834 0.41794776139244 0.36104039610007 72.640 > 4 *9 S 0.50000000000000 0.96141059166236 0.75000000000000 32.065 > 5 10 S 0.50000000000000 0.03858940833764 0.25000000000000 32.065 > 6 *11 S 0.12871217015937 0.12601527692653 0.67951582136031 32.065 > 7 12 S 0.87128782984063 0.12601527692653 0.82048417863969 32.065 > 8 13 S 0.87128782984063 0.87398472307347 0.32048417863969 32.065 > 9 14 S 0.12871217015937 0.87398472307347 0.17951582136031 32.065 > 10 *15 S 0.44857698155109 0.25861014907685 0.60412690957519 32.065 > 11 16 S 0.55142301844891 0.25861014907685 0.89587309042481 32.065 > 12 17 S 0.55142301844891 0.74138985092315 0.39587309042481 32.065 > 13 18 S 0.44857698155109 0.74138985092315 0.10412690957519 32.065 > 14 *19 S 0.30389077637091 0.93584515706467 0.52777392404761 32.065 > 15 20 S 0.69610922362909 0.93584515706467 0.97222607595239 32.065 > 16 21 S 0.69610922362909 0.06415484293533 0.47222607595240 32.065 > 17 22 S 0.30389077637091 0.06415484293533 0.02777392404761 32.065 > 18 23 S 0.00000000000000 0.46141059166236 0.75000000000000 32.065 > 5 24 S 0.00000000000000 0.53858940833764 0.25000000000000 32.065 > 6 25 S 0.62871217015937 0.62601527692653 0.67951582136031 32.065 > 7 26 S 0.37128782984063 0.62601527692653 0.82048417863969 32.065 > 8 27 S 0.37128782984063 0.37398472307347 0.32048417863969 32.065 > 9 28 S 0.62871217015937 0.37398472307347 0.17951582136031 32.065 > 10 29 S 0.94857698155109 0.75861014907685 0.60412690957519 32.065 > 11 30 S 0.05142301844891 0.75861014907685 0.89587309042481 32.065 > 12 31 S 0.05142301844891 0.24138985092315 0.39587309042481 32.065 > 13 32 S 0.94857698155109 0.24138985092315 0.10412690957519 32.065 > 14 33 S 0.80389077637091 0.43584515706468 0.52777392404761 32.065 > 15 34 S 0.19610922362909 0.43584515706468 0.97222607595239 32.065 > 16 35 S 0.19610922362909 0.56415484293533 0.47222607595240 32.065 > 17 36 S 0.80389077637091 0.56415484293533 0.02777392404761 32.065 > 18 *37 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 19 38 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 20 *39 Na 0.50000000000000 0.42021802019711 0.75000000000000 22.990 > 21 40 Na 0.50000000000000 0.57978197980289 0.25000000000000 22.990 > 22 *41 Na 0.77252478629678 0.22145917717287 0.63881781700904 22.990 > 23 42 Na 0.22747521370322 0.22145917717287 0.86118218299096 22.990 > 24 43 Na 0.22747521370322 0.77854082282713 0.36118218299096 22.990 > 25 44 Na 0.77252478629678 0.77854082282713 0.13881781700904 22.990 > 26 *45 Na 0.61722775618853 0.85509439276751 0.57516399965681 22.990 > 27 46 Na 0.38277224381147 0.85509439276751 0.92483600034319 22.990 > 28 47 Na 0.38277224381147 0.14490560723249 0.42483600034319 22.990 > 29 48 Na 0.61722775618853 0.14490560723249 0.07516399965681 22.990 > 30 49 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 19 50 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 20 51 Na 0.00000000000000 0.92021802019711 0.75000000000000 22.990 > 21 52 Na 0.00000000000000 0.07978197980289 0.25000000000000 22.990 > 22 53 Na 0.27252478629678 0.72145917717287 0.63881781700904 22.990 > 23 54 Na 0.72747521370322 0.72145917717287 0.86118218299096 22.990 > 24 55 Na 0.72747521370322 0.27854082282713 0.36118218299096 22.990 > 25 56 Na 0.27252478629678 0.27854082282713 0.13881781700904 22.990 > 26 57 Na 0.11722775618853 0.35509439276751 0.57516399965681 22.990 > 27 58 Na 0.88277224381147 0.35509439276751 0.92483600034319 22.990 > 28 59 Na 0.88277224381147 0.64490560723249 0.42483600034319 22.990 > 29 60 Na 0.11722775618853 0.64490560723249 0.07516399965681 22.990 > 30 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.979400760002274 0.000000000000000 0.000000000000000 b 0.000000000000000 10.407692060000000 0.000000000000000 c -3.785728730181792 0.000000000000000 14.518403283457248 Atomic positions (fractional): *1 Ge 0.32868810195417 0.08205223860756 0.86104039610007 72.640 > 1 2 Ge 0.82868810195417 0.08205223860756 0.86104039610007 72.640 > 1 3 Ge 0.17131189804583 0.08205223860756 0.63895960389993 72.640 > 2 4 Ge 0.67131189804583 0.08205223860756 0.63895960389993 72.640 > 2 5 Ge 0.17131189804583 0.91794776139244 0.13895960389993 72.640 > 3 6 Ge 0.67131189804583 0.91794776139244 0.13895960389993 72.640 > 3 7 Ge 0.32868810195417 0.91794776139244 0.36104039610007 72.640 > 4 8 Ge 0.82868810195417 0.91794776139244 0.36104039610007 72.640 > 4 9 Ge 0.07868810195417 0.58205223860756 0.86104039610007 72.640 > 1 10 Ge 0.57868810195417 0.58205223860756 0.86104039610007 72.640 > 1 11 Ge 0.42131189804583 0.58205223860756 0.63895960389993 72.640 > 2 12 Ge 0.92131189804583 0.58205223860756 0.63895960389993 72.640 > 2 13 Ge 0.42131189804583 0.41794776139244 0.13895960389993 72.640 > 3 14 Ge 0.92131189804583 0.41794776139244 0.13895960389993 72.640 > 3 15 Ge 0.07868810195417 0.41794776139244 0.36104039610007 72.640 > 4 16 Ge 0.57868810195417 0.41794776139244 0.36104039610007 72.640 > 4 *17 S 0.25000000000000 0.96141059166236 0.75000000000000 32.065 > 5 18 S 0.75000000000000 0.96141059166236 0.75000000000000 32.065 > 5 19 S 0.25000000000000 0.03858940833764 0.25000000000000 32.065 > 6 20 S 0.75000000000000 0.03858940833764 0.25000000000000 32.065 > 6 *21 S 0.06435608507968 0.12601527692653 0.67951582136031 32.065 > 7 22 S 0.56435608507968 0.12601527692653 0.67951582136031 32.065 > 7 23 S 0.43564391492032 0.12601527692653 0.82048417863969 32.065 > 8 24 S 0.93564391492032 0.12601527692653 0.82048417863969 32.065 > 8 25 S 0.43564391492032 0.87398472307347 0.32048417863969 32.065 > 9 26 S 0.93564391492032 0.87398472307347 0.32048417863969 32.065 > 9 27 S 0.06435608507968 0.87398472307347 0.17951582136031 32.065 > 10 28 S 0.56435608507968 0.87398472307347 0.17951582136031 32.065 > 10 *29 S 0.22428849077554 0.25861014907685 0.60412690957519 32.065 > 11 30 S 0.72428849077554 0.25861014907685 0.60412690957519 32.065 > 11 31 S 0.27571150922446 0.25861014907685 0.89587309042481 32.065 > 12 32 S 0.77571150922446 0.25861014907685 0.89587309042481 32.065 > 12 33 S 0.27571150922446 0.74138985092315 0.39587309042481 32.065 > 13 34 S 0.77571150922446 0.74138985092315 0.39587309042481 32.065 > 13 35 S 0.22428849077554 0.74138985092315 0.10412690957519 32.065 > 14 36 S 0.72428849077554 0.74138985092315 0.10412690957519 32.065 > 14 *37 S 0.15194538818545 0.93584515706467 0.52777392404761 32.065 > 15 38 S 0.65194538818545 0.93584515706467 0.52777392404761 32.065 > 15 39 S 0.34805461181455 0.93584515706467 0.97222607595239 32.065 > 16 40 S 0.84805461181455 0.93584515706467 0.97222607595239 32.065 > 16 41 S 0.34805461181455 0.06415484293533 0.47222607595240 32.065 > 17 42 S 0.84805461181455 0.06415484293533 0.47222607595240 32.065 > 17 43 S 0.15194538818545 0.06415484293533 0.02777392404761 32.065 > 18 44 S 0.65194538818545 0.06415484293533 0.02777392404761 32.065 > 18 45 S 0.00000000000000 0.46141059166236 0.75000000000000 32.065 > 5 46 S 0.50000000000000 0.46141059166236 0.75000000000000 32.065 > 5 47 S 0.00000000000000 0.53858940833764 0.25000000000000 32.065 > 6 48 S 0.50000000000000 0.53858940833764 0.25000000000000 32.065 > 6 49 S 0.31435608507968 0.62601527692653 0.67951582136031 32.065 > 7 50 S 0.81435608507968 0.62601527692653 0.67951582136031 32.065 > 7 51 S 0.18564391492032 0.62601527692653 0.82048417863969 32.065 > 8 52 S 0.68564391492032 0.62601527692653 0.82048417863969 32.065 > 8 53 S 0.18564391492032 0.37398472307347 0.32048417863969 32.065 > 9 54 S 0.68564391492032 0.37398472307347 0.32048417863969 32.065 > 9 55 S 0.31435608507968 0.37398472307347 0.17951582136031 32.065 > 10 56 S 0.81435608507968 0.37398472307347 0.17951582136031 32.065 > 10 57 S 0.47428849077554 0.75861014907685 0.60412690957519 32.065 > 11 58 S 0.97428849077554 0.75861014907685 0.60412690957519 32.065 > 11 59 S 0.02571150922446 0.75861014907685 0.89587309042481 32.065 > 12 60 S 0.52571150922446 0.75861014907685 0.89587309042481 32.065 > 12 61 S 0.02571150922446 0.24138985092315 0.39587309042481 32.065 > 13 62 S 0.52571150922446 0.24138985092315 0.39587309042481 32.065 > 13 63 S 0.47428849077554 0.24138985092315 0.10412690957519 32.065 > 14 64 S 0.97428849077554 0.24138985092315 0.10412690957519 32.065 > 14 65 S 0.40194538818545 0.43584515706468 0.52777392404761 32.065 > 15 66 S 0.90194538818545 0.43584515706468 0.52777392404761 32.065 > 15 67 S 0.09805461181455 0.43584515706468 0.97222607595239 32.065 > 16 68 S 0.59805461181455 0.43584515706468 0.97222607595239 32.065 > 16 69 S 0.09805461181455 0.56415484293533 0.47222607595240 32.065 > 17 70 S 0.59805461181455 0.56415484293533 0.47222607595240 32.065 > 17 71 S 0.40194538818545 0.56415484293533 0.02777392404761 32.065 > 18 72 S 0.90194538818545 0.56415484293533 0.02777392404761 32.065 > 18 *73 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 19 74 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 19 75 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 20 76 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 20 *77 Na 0.25000000000000 0.42021802019711 0.75000000000000 22.990 > 21 78 Na 0.75000000000000 0.42021802019711 0.75000000000000 22.990 > 21 79 Na 0.25000000000000 0.57978197980289 0.25000000000000 22.990 > 22 80 Na 0.75000000000000 0.57978197980289 0.25000000000000 22.990 > 22 *81 Na 0.38626239314839 0.22145917717287 0.63881781700904 22.990 > 23 82 Na 0.88626239314839 0.22145917717287 0.63881781700904 22.990 > 23 83 Na 0.11373760685161 0.22145917717287 0.86118218299096 22.990 > 24 84 Na 0.61373760685161 0.22145917717287 0.86118218299096 22.990 > 24 85 Na 0.11373760685161 0.77854082282713 0.36118218299096 22.990 > 25 86 Na 0.61373760685161 0.77854082282713 0.36118218299096 22.990 > 25 87 Na 0.38626239314839 0.77854082282713 0.13881781700904 22.990 > 26 88 Na 0.88626239314839 0.77854082282713 0.13881781700904 22.990 > 26 *89 Na 0.30861387809427 0.85509439276751 0.57516399965681 22.990 > 27 90 Na 0.80861387809427 0.85509439276751 0.57516399965681 22.990 > 27 91 Na 0.19138612190573 0.85509439276751 0.92483600034319 22.990 > 28 92 Na 0.69138612190573 0.85509439276751 0.92483600034319 22.990 > 28 93 Na 0.19138612190573 0.14490560723249 0.42483600034319 22.990 > 29 94 Na 0.69138612190573 0.14490560723249 0.42483600034319 22.990 > 29 95 Na 0.30861387809427 0.14490560723249 0.07516399965681 22.990 > 30 96 Na 0.80861387809427 0.14490560723249 0.07516399965681 22.990 > 30 97 Na 0.25000000000000 0.50000000000000 0.00000000000000 22.990 > 19 98 Na 0.75000000000000 0.50000000000000 0.00000000000000 22.990 > 19 99 Na 0.25000000000000 0.50000000000000 0.50000000000000 22.990 > 20 100 Na 0.75000000000000 0.50000000000000 0.50000000000000 22.990 > 20 101 Na 0.00000000000000 0.92021802019711 0.75000000000000 22.990 > 21 102 Na 0.50000000000000 0.92021802019711 0.75000000000000 22.990 > 21 103 Na 0.00000000000000 0.07978197980289 0.25000000000000 22.990 > 22 104 Na 0.50000000000000 0.07978197980289 0.25000000000000 22.990 > 22 105 Na 0.13626239314839 0.72145917717287 0.63881781700904 22.990 > 23 106 Na 0.63626239314839 0.72145917717287 0.63881781700904 22.990 > 23 107 Na 0.36373760685161 0.72145917717287 0.86118218299096 22.990 > 24 108 Na 0.86373760685161 0.72145917717287 0.86118218299096 22.990 > 24 109 Na 0.36373760685161 0.27854082282713 0.36118218299096 22.990 > 25 110 Na 0.86373760685161 0.27854082282713 0.36118218299096 22.990 > 25 111 Na 0.13626239314839 0.27854082282713 0.13881781700904 22.990 > 26 112 Na 0.63626239314839 0.27854082282713 0.13881781700904 22.990 > 26 113 Na 0.05861387809427 0.35509439276751 0.57516399965681 22.990 > 27 114 Na 0.55861387809427 0.35509439276751 0.57516399965681 22.990 > 27 115 Na 0.44138612190573 0.35509439276751 0.92483600034319 22.990 > 28 116 Na 0.94138612190573 0.35509439276751 0.92483600034319 22.990 > 28 117 Na 0.44138612190573 0.64490560723249 0.42483600034319 22.990 > 29 118 Na 0.94138612190573 0.64490560723249 0.42483600034319 22.990 > 29 119 Na 0.05861387809427 0.64490560723249 0.07516399965681 22.990 > 30 120 Na 0.55861387809427 0.64490560723249 0.07516399965681 22.990 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3151676 0.0000000 -0.0123256 0.0000000 4.1255186 0.0000000 -0.0123222 0.0000000 4.3159338 -------------------------- Born effective charges -------------------------- 1 Ge 2.7071008 0.2945345 0.1288351 -0.0178567 2.3970204 -0.1538124 0.0517451 0.3976808 2.6113501 2 Ge 2.7071008 -0.2945345 0.1288351 0.0178567 2.3970204 0.1538124 0.0517451 -0.3976808 2.6113501 3 Ge 2.7071008 0.2945345 0.1288351 -0.0178567 2.3970204 -0.1538124 0.0517451 0.3976808 2.6113501 4 Ge 2.7071008 -0.2945345 0.1288351 0.0178567 2.3970204 0.1538124 0.0517451 -0.3976808 2.6113501 5 S -1.5032122 0.0000000 -0.7725869 0.0000000 -1.3889233 0.0000000 -0.7264241 0.0000000 -1.9907301 6 S -1.5032122 0.0000000 -0.7725869 0.0000000 -1.3889233 0.0000000 -0.7264241 0.0000000 -1.9907301 7 S -2.4644228 0.2397600 0.2892841 0.1643736 -1.3758639 -0.0446700 0.1470858 -0.0129124 -1.4363201 8 S -2.4644228 -0.2397600 0.2892841 -0.1643736 -1.3758639 0.0446700 0.1470858 0.0129124 -1.4363201 9 S -2.4644228 0.2397600 0.2892841 0.1643736 -1.3758639 -0.0446700 0.1470858 -0.0129124 -1.4363201 10 S -2.4644228 -0.2397600 0.2892841 -0.1643736 -1.3758639 0.0446700 0.1470858 0.0129124 -1.4363201 11 S -1.5506584 -0.4414160 0.0858915 -0.4001874 -2.0084605 0.2581314 0.1892112 0.3811467 -1.4143470 12 S -1.5506584 0.4414160 0.0858915 0.4001874 -2.0084605 -0.2581314 0.1892112 -0.3811467 -1.4143470 13 S -1.5506584 -0.4414160 0.0858915 -0.4001874 -2.0084605 0.2581314 0.1892112 0.3811467 -1.4143470 14 S -1.5506584 0.4414160 0.0858915 0.4001874 -2.0084605 -0.2581314 0.1892112 -0.3811467 -1.4143470 15 S -1.3419145 0.0109647 -0.1056695 -0.0081636 -1.8102801 -0.5153608 -0.0106176 -0.5716213 -2.2434821 16 S -1.3419145 -0.0109647 -0.1056695 0.0081636 -1.8102801 0.5153608 -0.0106176 0.5716213 -2.2434821 17 S -1.3419145 0.0109647 -0.1056695 -0.0081636 -1.8102801 -0.5153608 -0.0106176 -0.5716213 -2.2434821 18 S -1.3419145 -0.0109647 -0.1056695 0.0081636 -1.8102801 0.5153608 -0.0106176 0.5716213 -2.2434821 19 Na 1.1086842 -0.2800716 0.2008593 -0.2999961 1.2245979 0.2227478 0.3013104 0.1695892 1.1225235 20 Na 1.1086842 0.2800716 0.2008593 0.2999961 1.2245979 -0.2227478 0.3013104 -0.1695892 1.1225235 21 Na 0.9760814 0.0000000 -0.0816853 0.0000000 1.2433684 0.0000000 -0.0584697 0.0000000 1.0340260 22 Na 0.9760814 0.0000000 -0.0816853 0.0000000 1.2433684 0.0000000 -0.0584697 0.0000000 1.0340260 23 Na 1.3230962 0.0586838 -0.0054283 0.1703712 1.2263601 0.0284717 0.0598659 0.1912507 1.2567379 24 Na 1.3230962 -0.0586838 -0.0054283 -0.1703712 1.2263601 -0.0284717 0.0598659 -0.1912507 1.2567379 25 Na 1.3230962 0.0586838 -0.0054283 0.1703712 1.2263601 0.0284717 0.0598659 0.1912507 1.2567379 26 Na 1.3230962 -0.0586838 -0.0054283 -0.1703712 1.2263601 -0.0284717 0.0598659 -0.1912507 1.2567379 27 Na 1.0360220 -0.2281408 -0.0662064 -0.3423929 1.0317023 -0.1734826 -0.1954988 -0.1231141 1.1431515 28 Na 1.0360220 0.2281408 -0.0662064 0.3423929 1.0317023 0.1734826 -0.1954988 0.1231141 1.1431515 29 Na 1.0360220 -0.2281408 -0.0662064 -0.3423929 1.0317023 -0.1734826 -0.1954988 -0.1231141 1.1431515 30 Na 1.0360220 0.2281408 -0.0662064 0.3423929 1.0317023 0.1734826 -0.1954988 0.1231141 1.1431515 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 360/360 Permutation basis: 19494/19494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4198 Number of blocks in projector: 4198 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: 910 Use submatrix version of eigh solver. (1) Block: 500 / 910 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 910 / 910 (1) 397 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 13 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 894 Use submatrix version of eigh solver. (1) Block: 500 / 894 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 894 / 894 (1) 380 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 894 Use submatrix version of eigh solver. (1) Block: 500 / 894 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 894 / 894 (1) 380 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 500 Use submatrix version of eigh solver. (1) Block: 500 / 500 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 241 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 491 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 500 Use submatrix version of eigh solver. (1) Block: 500 / 500 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 241 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 491 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 500 Use submatrix version of eigh solver. (1) Block: 500 / 500 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 241 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 491 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4198, 4126), data: False |-- (500, 491), data: False |-- (500, 491), data: False |-- (500, 9), data: (500, 18) @ (18, 9) |-- (250, 241), data: True |-- (250, 241), data: True |-- (500, 491), data: False |-- (500, 491), data: False |-- (500, 9), data: (500, 18) @ (18, 9) |-- (250, 241), data: True |-- (250, 241), data: True |-- (500, 491), data: False |-- (500, 491), data: False |-- (500, 9), data: (500, 18) @ (18, 9) |-- (250, 241), data: True |-- (250, 241), data: True |-- (894, 880), data: False |-- (894, 14), data: (894, 28) @ (28, 14) |-- (394, 380), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (894, 880), data: False |-- (894, 14), data: (894, 28) @ (28, 14) |-- (394, 380), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (910, 893), data: False |-- (910, 13), data: (910, 30) @ (30, 13) |-- (410, 397), data: True |-- (500, 483), data: False |-- (500, 15), data: (500, 32) @ (32, 15) |-- (250, 235), data: True |-- (250, 233), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 960 - Time: 1.167 Solver_block: 200 / 960 - Time: 1.072 Solver_block: 300 / 960 - Time: 1.073 Solver_block: 400 / 960 - Time: 1.073 Solver_block: 500 / 960 - Time: 1.056 Solver_block: 600 / 960 - Time: 1.073 Solver_block: 700 / 960 - Time: 1.063 Solver_block: 800 / 960 - Time: 1.072 Solver_block: 900 / 960 - Time: 1.062 Solver_block: 960 / 960 - Time: 0.704 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 10.651 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 360/360 Permutation basis: 19494/19494 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4198 Number of blocks in projector: 4198 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: 910 Use submatrix version of eigh solver. (1) Block: 500 / 910 (2) Block: 250 / 500 (2) 233 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 483 eigenvectors found. (1) Block: 910 / 910 (1) 397 eigenvectors found. (1) Complementary block size: 30 (1) Compute compressed projector. (1) Use standard solver. (1) 13 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 894 Use submatrix version of eigh solver. (1) Block: 500 / 894 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 894 / 894 (1) 380 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 894 Use submatrix version of eigh solver. (1) Block: 500 / 894 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 894 / 894 (1) 380 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 500 Use submatrix version of eigh solver. (1) Block: 500 / 500 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 241 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 491 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 500 Use submatrix version of eigh solver. (1) Block: 500 / 500 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 241 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 491 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 500 Use submatrix version of eigh solver. (1) Block: 500 / 500 (2) Block: 250 / 500 (2) 241 eigenvectors found. (2) Block: 500 / 500 (2) 241 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 491 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4198, 4126), data: False |-- (500, 491), data: False |-- (500, 491), data: False |-- (500, 9), data: (500, 18) @ (18, 9) |-- (250, 241), data: True |-- (250, 241), data: True |-- (500, 491), data: False |-- (500, 491), data: False |-- (500, 9), data: (500, 18) @ (18, 9) |-- (250, 241), data: True |-- (250, 241), data: True |-- (500, 491), data: False |-- (500, 491), data: False |-- (500, 9), data: (500, 18) @ (18, 9) |-- (250, 241), data: True |-- (250, 241), data: True |-- (894, 880), data: False |-- (894, 14), data: (894, 28) @ (28, 14) |-- (394, 380), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (894, 880), data: False |-- (894, 14), data: (894, 28) @ (28, 14) |-- (394, 380), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (910, 893), data: False |-- (910, 13), data: (910, 30) @ (30, 13) |-- (410, 397), data: True |-- (500, 483), data: False |-- (500, 15), data: (500, 32) @ (32, 15) |-- (250, 235), data: True |-- (250, 233), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:32:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:32:14]------------------------- 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): [2 1 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.494850190000569 -5.203846030000000 0.000000000000000 b 4.494850190000569 5.203846030000000 0.000000000000000 c -3.785728730181792 0.000000000000000 14.518403283457248 Atomic positions (fractional): 1 Ge 0.57532396530078 0.73942844251590 0.86104039610007 72.640 2 Ge 0.26057155748410 0.42467603469922 0.63895960389993 72.640 3 Ge 0.42467603469922 0.26057155748410 0.13895960389993 72.640 4 Ge 0.73942844251590 0.57532396530078 0.36104039610007 72.640 5 S 0.53858940833764 0.46141059166236 0.75000000000000 32.065 6 S 0.46141059166236 0.53858940833764 0.25000000000000 32.065 7 S 0.00269689323284 0.25472744708590 0.67951582136031 32.065 8 S 0.74527255291410 0.99730310676716 0.82048417863969 32.065 9 S 0.99730310676716 0.74527255291411 0.32048417863969 32.065 10 S 0.25472744708590 0.00269689323284 0.17951582136031 32.065 11 S 0.18996683247423 0.70718713062794 0.60412690957519 32.065 12 S 0.29281286937206 0.81003316752577 0.89587309042481 32.065 13 S 0.81003316752577 0.29281286937206 0.39587309042481 32.065 14 S 0.70718713062794 0.18996683247423 0.10412690957519 32.065 15 S 0.36804561930623 0.23973593343558 0.52777392404761 32.065 16 S 0.76026406656442 0.63195438069377 0.97222607595239 32.065 17 S 0.63195438069377 0.76026406656442 0.47222607595240 32.065 18 S 0.23973593343558 0.36804561930623 0.02777392404761 32.065 19 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 20 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 21 Na 0.07978197980289 0.92021802019711 0.75000000000000 22.990 22 Na 0.92021802019711 0.07978197980289 0.25000000000000 22.990 23 Na 0.55106560912391 0.99398396346965 0.63881781700904 22.990 24 Na 0.00601603653035 0.44893439087609 0.86118218299096 22.990 25 Na 0.44893439087609 0.00601603653035 0.36118218299096 22.990 26 Na 0.99398396346965 0.55106560912391 0.13881781700904 22.990 27 Na 0.76213336342103 0.47232214895604 0.57516399965681 22.990 28 Na 0.52767785104396 0.23786663657897 0.92483600034319 22.990 29 Na 0.23786663657897 0.52767785104396 0.42483600034319 22.990 30 Na 0.47232214895604 0.76213336342103 0.07516399965681 22.990 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.979400760002274 0.000000000000000 0.000000000000000 b 0.000000000000000 10.407692060000000 0.000000000000000 c -3.785728730181792 0.000000000000000 14.518403283457248 Atomic positions (fractional): 1 Ge 0.32868810195417 0.08205223860756 0.86104039610007 72.640 > 1 2 Ge 0.82868810195417 0.08205223860756 0.86104039610007 72.640 > 1 3 Ge 0.17131189804583 0.08205223860756 0.63895960389993 72.640 > 3 4 Ge 0.67131189804583 0.08205223860756 0.63895960389993 72.640 > 3 5 Ge 0.17131189804583 0.91794776139244 0.13895960389993 72.640 > 5 6 Ge 0.67131189804583 0.91794776139244 0.13895960389993 72.640 > 5 7 Ge 0.32868810195417 0.91794776139244 0.36104039610007 72.640 > 7 8 Ge 0.82868810195417 0.91794776139244 0.36104039610007 72.640 > 7 9 Ge 0.07868810195417 0.58205223860756 0.86104039610007 72.640 > 1 10 Ge 0.57868810195417 0.58205223860756 0.86104039610007 72.640 > 1 11 Ge 0.42131189804583 0.58205223860756 0.63895960389993 72.640 > 3 12 Ge 0.92131189804583 0.58205223860756 0.63895960389993 72.640 > 3 13 Ge 0.42131189804583 0.41794776139244 0.13895960389993 72.640 > 5 14 Ge 0.92131189804583 0.41794776139244 0.13895960389993 72.640 > 5 15 Ge 0.07868810195417 0.41794776139244 0.36104039610007 72.640 > 7 16 Ge 0.57868810195417 0.41794776139244 0.36104039610007 72.640 > 7 17 S 0.25000000000000 0.96141059166236 0.75000000000000 32.065 > 17 18 S 0.75000000000000 0.96141059166236 0.75000000000000 32.065 > 17 19 S 0.25000000000000 0.03858940833764 0.25000000000000 32.065 > 19 20 S 0.75000000000000 0.03858940833764 0.25000000000000 32.065 > 19 21 S 0.06435608507968 0.12601527692653 0.67951582136031 32.065 > 21 22 S 0.56435608507968 0.12601527692653 0.67951582136031 32.065 > 21 23 S 0.43564391492032 0.12601527692653 0.82048417863969 32.065 > 23 24 S 0.93564391492032 0.12601527692653 0.82048417863969 32.065 > 23 25 S 0.43564391492032 0.87398472307347 0.32048417863969 32.065 > 25 26 S 0.93564391492032 0.87398472307347 0.32048417863969 32.065 > 25 27 S 0.06435608507968 0.87398472307347 0.17951582136031 32.065 > 27 28 S 0.56435608507968 0.87398472307347 0.17951582136031 32.065 > 27 29 S 0.22428849077554 0.25861014907685 0.60412690957519 32.065 > 29 30 S 0.72428849077554 0.25861014907685 0.60412690957519 32.065 > 29 31 S 0.27571150922446 0.25861014907685 0.89587309042481 32.065 > 31 32 S 0.77571150922446 0.25861014907685 0.89587309042481 32.065 > 31 33 S 0.27571150922446 0.74138985092315 0.39587309042481 32.065 > 33 34 S 0.77571150922446 0.74138985092315 0.39587309042481 32.065 > 33 35 S 0.22428849077554 0.74138985092315 0.10412690957519 32.065 > 35 36 S 0.72428849077554 0.74138985092315 0.10412690957519 32.065 > 35 37 S 0.15194538818545 0.93584515706467 0.52777392404761 32.065 > 37 38 S 0.65194538818545 0.93584515706467 0.52777392404761 32.065 > 37 39 S 0.34805461181455 0.93584515706467 0.97222607595239 32.065 > 39 40 S 0.84805461181455 0.93584515706467 0.97222607595239 32.065 > 39 41 S 0.34805461181455 0.06415484293533 0.47222607595240 32.065 > 41 42 S 0.84805461181455 0.06415484293533 0.47222607595240 32.065 > 41 43 S 0.15194538818545 0.06415484293533 0.02777392404761 32.065 > 43 44 S 0.65194538818545 0.06415484293533 0.02777392404761 32.065 > 43 45 S 0.00000000000000 0.46141059166236 0.75000000000000 32.065 > 17 46 S 0.50000000000000 0.46141059166236 0.75000000000000 32.065 > 17 47 S 0.00000000000000 0.53858940833764 0.25000000000000 32.065 > 19 48 S 0.50000000000000 0.53858940833764 0.25000000000000 32.065 > 19 49 S 0.31435608507968 0.62601527692653 0.67951582136031 32.065 > 21 50 S 0.81435608507968 0.62601527692653 0.67951582136031 32.065 > 21 51 S 0.18564391492032 0.62601527692653 0.82048417863969 32.065 > 23 52 S 0.68564391492032 0.62601527692653 0.82048417863969 32.065 > 23 53 S 0.18564391492032 0.37398472307347 0.32048417863969 32.065 > 25 54 S 0.68564391492032 0.37398472307347 0.32048417863969 32.065 > 25 55 S 0.31435608507968 0.37398472307347 0.17951582136031 32.065 > 27 56 S 0.81435608507968 0.37398472307347 0.17951582136031 32.065 > 27 57 S 0.47428849077554 0.75861014907685 0.60412690957519 32.065 > 29 58 S 0.97428849077554 0.75861014907685 0.60412690957519 32.065 > 29 59 S 0.02571150922446 0.75861014907685 0.89587309042481 32.065 > 31 60 S 0.52571150922446 0.75861014907685 0.89587309042481 32.065 > 31 61 S 0.02571150922446 0.24138985092315 0.39587309042481 32.065 > 33 62 S 0.52571150922446 0.24138985092315 0.39587309042481 32.065 > 33 63 S 0.47428849077554 0.24138985092315 0.10412690957519 32.065 > 35 64 S 0.97428849077554 0.24138985092315 0.10412690957519 32.065 > 35 65 S 0.40194538818545 0.43584515706468 0.52777392404761 32.065 > 37 66 S 0.90194538818545 0.43584515706468 0.52777392404761 32.065 > 37 67 S 0.09805461181455 0.43584515706468 0.97222607595239 32.065 > 39 68 S 0.59805461181455 0.43584515706468 0.97222607595239 32.065 > 39 69 S 0.09805461181455 0.56415484293533 0.47222607595240 32.065 > 41 70 S 0.59805461181455 0.56415484293533 0.47222607595240 32.065 > 41 71 S 0.40194538818545 0.56415484293533 0.02777392404761 32.065 > 43 72 S 0.90194538818545 0.56415484293533 0.02777392404761 32.065 > 43 73 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 73 74 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 73 75 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 75 76 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 75 77 Na 0.25000000000000 0.42021802019711 0.75000000000000 22.990 > 77 78 Na 0.75000000000000 0.42021802019711 0.75000000000000 22.990 > 77 79 Na 0.25000000000000 0.57978197980289 0.25000000000000 22.990 > 79 80 Na 0.75000000000000 0.57978197980289 0.25000000000000 22.990 > 79 81 Na 0.38626239314839 0.22145917717287 0.63881781700904 22.990 > 81 82 Na 0.88626239314839 0.22145917717287 0.63881781700904 22.990 > 81 83 Na 0.11373760685161 0.22145917717287 0.86118218299096 22.990 > 83 84 Na 0.61373760685161 0.22145917717287 0.86118218299096 22.990 > 83 85 Na 0.11373760685161 0.77854082282713 0.36118218299096 22.990 > 85 86 Na 0.61373760685161 0.77854082282713 0.36118218299096 22.990 > 85 87 Na 0.38626239314839 0.77854082282713 0.13881781700904 22.990 > 87 88 Na 0.88626239314839 0.77854082282713 0.13881781700904 22.990 > 87 89 Na 0.30861387809427 0.85509439276751 0.57516399965681 22.990 > 89 90 Na 0.80861387809427 0.85509439276751 0.57516399965681 22.990 > 89 91 Na 0.19138612190573 0.85509439276751 0.92483600034319 22.990 > 91 92 Na 0.69138612190573 0.85509439276751 0.92483600034319 22.990 > 91 93 Na 0.19138612190573 0.14490560723249 0.42483600034319 22.990 > 93 94 Na 0.69138612190573 0.14490560723249 0.42483600034319 22.990 > 93 95 Na 0.30861387809427 0.14490560723249 0.07516399965681 22.990 > 95 96 Na 0.80861387809427 0.14490560723249 0.07516399965681 22.990 > 95 97 Na 0.25000000000000 0.50000000000000 0.00000000000000 22.990 > 73 98 Na 0.75000000000000 0.50000000000000 0.00000000000000 22.990 > 73 99 Na 0.25000000000000 0.50000000000000 0.50000000000000 22.990 > 75 100 Na 0.75000000000000 0.50000000000000 0.50000000000000 22.990 > 75 101 Na 0.00000000000000 0.92021802019711 0.75000000000000 22.990 > 77 102 Na 0.50000000000000 0.92021802019711 0.75000000000000 22.990 > 77 103 Na 0.00000000000000 0.07978197980289 0.25000000000000 22.990 > 79 104 Na 0.50000000000000 0.07978197980289 0.25000000000000 22.990 > 79 105 Na 0.13626239314839 0.72145917717287 0.63881781700904 22.990 > 81 106 Na 0.63626239314839 0.72145917717287 0.63881781700904 22.990 > 81 107 Na 0.36373760685161 0.72145917717287 0.86118218299096 22.990 > 83 108 Na 0.86373760685161 0.72145917717287 0.86118218299096 22.990 > 83 109 Na 0.36373760685161 0.27854082282713 0.36118218299096 22.990 > 85 110 Na 0.86373760685161 0.27854082282713 0.36118218299096 22.990 > 85 111 Na 0.13626239314839 0.27854082282713 0.13881781700904 22.990 > 87 112 Na 0.63626239314839 0.27854082282713 0.13881781700904 22.990 > 87 113 Na 0.05861387809427 0.35509439276751 0.57516399965681 22.990 > 89 114 Na 0.55861387809427 0.35509439276751 0.57516399965681 22.990 > 89 115 Na 0.44138612190573 0.35509439276751 0.92483600034319 22.990 > 91 116 Na 0.94138612190573 0.35509439276751 0.92483600034319 22.990 > 91 117 Na 0.44138612190573 0.64490560723249 0.42483600034319 22.990 > 93 118 Na 0.94138612190573 0.64490560723249 0.42483600034319 22.990 > 93 119 Na 0.05861387809427 0.64490560723249 0.07516399965681 22.990 > 95 120 Na 0.55861387809427 0.64490560723249 0.07516399965681 22.990 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3151676 0.0000000 -0.0123256 0.0000000 4.1255186 0.0000000 -0.0123222 0.0000000 4.3159338 -------------------------- Born effective charges -------------------------- 1 Ge 2.7071008 0.2945345 0.1288351 -0.0178567 2.3970204 -0.1538124 0.0517451 0.3976808 2.6113501 2 Ge 2.7071008 -0.2945345 0.1288351 0.0178567 2.3970204 0.1538124 0.0517451 -0.3976808 2.6113501 3 Ge 2.7071008 0.2945345 0.1288351 -0.0178567 2.3970204 -0.1538124 0.0517451 0.3976808 2.6113501 4 Ge 2.7071008 -0.2945345 0.1288351 0.0178567 2.3970204 0.1538124 0.0517451 -0.3976808 2.6113501 5 S -1.5032122 0.0000000 -0.7725869 0.0000000 -1.3889233 0.0000000 -0.7264241 0.0000000 -1.9907301 6 S -1.5032122 0.0000000 -0.7725869 0.0000000 -1.3889233 0.0000000 -0.7264241 0.0000000 -1.9907301 7 S -2.4644228 0.2397600 0.2892841 0.1643736 -1.3758639 -0.0446700 0.1470858 -0.0129124 -1.4363201 8 S -2.4644228 -0.2397600 0.2892841 -0.1643736 -1.3758639 0.0446700 0.1470858 0.0129124 -1.4363201 9 S -2.4644228 0.2397600 0.2892841 0.1643736 -1.3758639 -0.0446700 0.1470858 -0.0129124 -1.4363201 10 S -2.4644228 -0.2397600 0.2892841 -0.1643736 -1.3758639 0.0446700 0.1470858 0.0129124 -1.4363201 11 S -1.5506584 -0.4414160 0.0858915 -0.4001874 -2.0084605 0.2581314 0.1892112 0.3811467 -1.4143470 12 S -1.5506584 0.4414160 0.0858915 0.4001874 -2.0084605 -0.2581314 0.1892112 -0.3811467 -1.4143470 13 S -1.5506584 -0.4414160 0.0858915 -0.4001874 -2.0084605 0.2581314 0.1892112 0.3811467 -1.4143470 14 S -1.5506584 0.4414160 0.0858915 0.4001874 -2.0084605 -0.2581314 0.1892112 -0.3811467 -1.4143470 15 S -1.3419145 0.0109647 -0.1056695 -0.0081636 -1.8102801 -0.5153608 -0.0106176 -0.5716213 -2.2434821 16 S -1.3419145 -0.0109647 -0.1056695 0.0081636 -1.8102801 0.5153608 -0.0106176 0.5716213 -2.2434821 17 S -1.3419145 0.0109647 -0.1056695 -0.0081636 -1.8102801 -0.5153608 -0.0106176 -0.5716213 -2.2434821 18 S -1.3419145 -0.0109647 -0.1056695 0.0081636 -1.8102801 0.5153608 -0.0106176 0.5716213 -2.2434821 19 Na 1.1086842 -0.2800716 0.2008593 -0.2999961 1.2245979 0.2227478 0.3013104 0.1695892 1.1225235 20 Na 1.1086842 0.2800716 0.2008593 0.2999961 1.2245979 -0.2227478 0.3013104 -0.1695892 1.1225235 21 Na 0.9760814 0.0000000 -0.0816853 0.0000000 1.2433684 0.0000000 -0.0584697 0.0000000 1.0340260 22 Na 0.9760814 0.0000000 -0.0816853 0.0000000 1.2433684 0.0000000 -0.0584697 0.0000000 1.0340260 23 Na 1.3230962 0.0586838 -0.0054283 0.1703712 1.2263601 0.0284717 0.0598659 0.1912507 1.2567379 24 Na 1.3230962 -0.0586838 -0.0054283 -0.1703712 1.2263601 -0.0284717 0.0598659 -0.1912507 1.2567379 25 Na 1.3230962 0.0586838 -0.0054283 0.1703712 1.2263601 0.0284717 0.0598659 0.1912507 1.2567379 26 Na 1.3230962 -0.0586838 -0.0054283 -0.1703712 1.2263601 -0.0284717 0.0598659 -0.1912507 1.2567379 27 Na 1.0360220 -0.2281408 -0.0662064 -0.3423929 1.0317023 -0.1734826 -0.1954988 -0.1231141 1.1431515 28 Na 1.0360220 0.2281408 -0.0662064 0.3423929 1.0317023 0.1734826 -0.1954988 0.1231141 1.1431515 29 Na 1.0360220 -0.2281408 -0.0662064 -0.3423929 1.0317023 -0.1734826 -0.1954988 -0.1231141 1.1431515 30 Na 1.0360220 0.2281408 -0.0662064 0.3423929 1.0317023 0.1734826 -0.1954988 0.1231141 1.1431515 ---------------------------------------------------------------------------- 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] [-0.0025 0.0000 0.0097] [ 0.0025 0.0000 -0.0097] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0025 0.0000 0.0097] [ 0.0025 0.0000 -0.0097] Computing fc3[ 21, 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] [-0.0025 0.0000 0.0097] [ 0.0025 0.0000 -0.0097] Computing fc3[ 29, 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] [-0.0025 0.0000 0.0097] [ 0.0025 0.0000 -0.0097] 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] [-0.0025 0.0000 0.0097] [ 0.0025 0.0000 -0.0097] 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] [-0.0025 0.0000 0.0097] [ 0.0025 0.0000 -0.0097] 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] [-0.0025 0.0000 0.0097] [ 0.0025 0.0000 -0.0097] 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] [-0.0025 0.0000 0.0097] [ 0.0025 0.0000 -0.0097] Computing fc3[ 89, 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] [-0.0025 0.0000 0.0097] [ 0.0025 0.0000 -0.0097] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) 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 06:32:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:32:57]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.494850190000569 -5.203846030000000 0.000000000000000 b 4.494850190000569 5.203846030000000 0.000000000000000 c -3.785728730181792 0.000000000000000 14.518403283457248 Atomic positions (fractional): 1 Ge 0.57532396530078 0.73942844251590 0.86104039610007 72.640 2 Ge 0.26057155748410 0.42467603469922 0.63895960389993 72.640 3 Ge 0.42467603469922 0.26057155748410 0.13895960389993 72.640 4 Ge 0.73942844251590 0.57532396530078 0.36104039610007 72.640 5 S 0.53858940833764 0.46141059166236 0.75000000000000 32.065 6 S 0.46141059166236 0.53858940833764 0.25000000000000 32.065 7 S 0.00269689323284 0.25472744708590 0.67951582136031 32.065 8 S 0.74527255291410 0.99730310676716 0.82048417863969 32.065 9 S 0.99730310676716 0.74527255291411 0.32048417863969 32.065 10 S 0.25472744708590 0.00269689323284 0.17951582136031 32.065 11 S 0.18996683247423 0.70718713062794 0.60412690957519 32.065 12 S 0.29281286937206 0.81003316752577 0.89587309042481 32.065 13 S 0.81003316752577 0.29281286937206 0.39587309042481 32.065 14 S 0.70718713062794 0.18996683247423 0.10412690957519 32.065 15 S 0.36804561930623 0.23973593343558 0.52777392404761 32.065 16 S 0.76026406656442 0.63195438069377 0.97222607595239 32.065 17 S 0.63195438069377 0.76026406656442 0.47222607595240 32.065 18 S 0.23973593343558 0.36804561930623 0.02777392404761 32.065 19 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 20 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 21 Na 0.07978197980289 0.92021802019711 0.75000000000000 22.990 22 Na 0.92021802019711 0.07978197980289 0.25000000000000 22.990 23 Na 0.55106560912391 0.99398396346965 0.63881781700904 22.990 24 Na 0.00601603653035 0.44893439087609 0.86118218299096 22.990 25 Na 0.44893439087609 0.00601603653035 0.36118218299096 22.990 26 Na 0.99398396346965 0.55106560912391 0.13881781700904 22.990 27 Na 0.76213336342103 0.47232214895604 0.57516399965681 22.990 28 Na 0.52767785104396 0.23786663657897 0.92483600034319 22.990 29 Na 0.23786663657897 0.52767785104396 0.42483600034319 22.990 30 Na 0.47232214895604 0.76213336342103 0.07516399965681 22.990 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.979400760002274 0.000000000000000 0.000000000000000 b 0.000000000000000 10.407692060000000 0.000000000000000 c -3.785728730181792 0.000000000000000 14.518403283457248 Atomic positions (fractional): 1 Ge 0.32868810195417 0.08205223860756 0.86104039610007 72.640 > 1 2 Ge 0.82868810195417 0.08205223860756 0.86104039610007 72.640 > 1 3 Ge 0.17131189804583 0.08205223860756 0.63895960389993 72.640 > 3 4 Ge 0.67131189804583 0.08205223860756 0.63895960389993 72.640 > 3 5 Ge 0.17131189804583 0.91794776139244 0.13895960389993 72.640 > 5 6 Ge 0.67131189804583 0.91794776139244 0.13895960389993 72.640 > 5 7 Ge 0.32868810195417 0.91794776139244 0.36104039610007 72.640 > 7 8 Ge 0.82868810195417 0.91794776139244 0.36104039610007 72.640 > 7 9 Ge 0.07868810195417 0.58205223860756 0.86104039610007 72.640 > 1 10 Ge 0.57868810195417 0.58205223860756 0.86104039610007 72.640 > 1 11 Ge 0.42131189804583 0.58205223860756 0.63895960389993 72.640 > 3 12 Ge 0.92131189804583 0.58205223860756 0.63895960389993 72.640 > 3 13 Ge 0.42131189804583 0.41794776139244 0.13895960389993 72.640 > 5 14 Ge 0.92131189804583 0.41794776139244 0.13895960389993 72.640 > 5 15 Ge 0.07868810195417 0.41794776139244 0.36104039610007 72.640 > 7 16 Ge 0.57868810195417 0.41794776139244 0.36104039610007 72.640 > 7 17 S 0.25000000000000 0.96141059166236 0.75000000000000 32.065 > 17 18 S 0.75000000000000 0.96141059166236 0.75000000000000 32.065 > 17 19 S 0.25000000000000 0.03858940833764 0.25000000000000 32.065 > 19 20 S 0.75000000000000 0.03858940833764 0.25000000000000 32.065 > 19 21 S 0.06435608507968 0.12601527692653 0.67951582136031 32.065 > 21 22 S 0.56435608507968 0.12601527692653 0.67951582136031 32.065 > 21 23 S 0.43564391492032 0.12601527692653 0.82048417863969 32.065 > 23 24 S 0.93564391492032 0.12601527692653 0.82048417863969 32.065 > 23 25 S 0.43564391492032 0.87398472307347 0.32048417863969 32.065 > 25 26 S 0.93564391492032 0.87398472307347 0.32048417863969 32.065 > 25 27 S 0.06435608507968 0.87398472307347 0.17951582136031 32.065 > 27 28 S 0.56435608507968 0.87398472307347 0.17951582136031 32.065 > 27 29 S 0.22428849077554 0.25861014907685 0.60412690957519 32.065 > 29 30 S 0.72428849077554 0.25861014907685 0.60412690957519 32.065 > 29 31 S 0.27571150922446 0.25861014907685 0.89587309042481 32.065 > 31 32 S 0.77571150922446 0.25861014907685 0.89587309042481 32.065 > 31 33 S 0.27571150922446 0.74138985092315 0.39587309042481 32.065 > 33 34 S 0.77571150922446 0.74138985092315 0.39587309042481 32.065 > 33 35 S 0.22428849077554 0.74138985092315 0.10412690957519 32.065 > 35 36 S 0.72428849077554 0.74138985092315 0.10412690957519 32.065 > 35 37 S 0.15194538818545 0.93584515706467 0.52777392404761 32.065 > 37 38 S 0.65194538818545 0.93584515706467 0.52777392404761 32.065 > 37 39 S 0.34805461181455 0.93584515706467 0.97222607595239 32.065 > 39 40 S 0.84805461181455 0.93584515706467 0.97222607595239 32.065 > 39 41 S 0.34805461181455 0.06415484293533 0.47222607595240 32.065 > 41 42 S 0.84805461181455 0.06415484293533 0.47222607595240 32.065 > 41 43 S 0.15194538818545 0.06415484293533 0.02777392404761 32.065 > 43 44 S 0.65194538818545 0.06415484293533 0.02777392404761 32.065 > 43 45 S 0.00000000000000 0.46141059166236 0.75000000000000 32.065 > 17 46 S 0.50000000000000 0.46141059166236 0.75000000000000 32.065 > 17 47 S 0.00000000000000 0.53858940833764 0.25000000000000 32.065 > 19 48 S 0.50000000000000 0.53858940833764 0.25000000000000 32.065 > 19 49 S 0.31435608507968 0.62601527692653 0.67951582136031 32.065 > 21 50 S 0.81435608507968 0.62601527692653 0.67951582136031 32.065 > 21 51 S 0.18564391492032 0.62601527692653 0.82048417863969 32.065 > 23 52 S 0.68564391492032 0.62601527692653 0.82048417863969 32.065 > 23 53 S 0.18564391492032 0.37398472307347 0.32048417863969 32.065 > 25 54 S 0.68564391492032 0.37398472307347 0.32048417863969 32.065 > 25 55 S 0.31435608507968 0.37398472307347 0.17951582136031 32.065 > 27 56 S 0.81435608507968 0.37398472307347 0.17951582136031 32.065 > 27 57 S 0.47428849077554 0.75861014907685 0.60412690957519 32.065 > 29 58 S 0.97428849077554 0.75861014907685 0.60412690957519 32.065 > 29 59 S 0.02571150922446 0.75861014907685 0.89587309042481 32.065 > 31 60 S 0.52571150922446 0.75861014907685 0.89587309042481 32.065 > 31 61 S 0.02571150922446 0.24138985092315 0.39587309042481 32.065 > 33 62 S 0.52571150922446 0.24138985092315 0.39587309042481 32.065 > 33 63 S 0.47428849077554 0.24138985092315 0.10412690957519 32.065 > 35 64 S 0.97428849077554 0.24138985092315 0.10412690957519 32.065 > 35 65 S 0.40194538818545 0.43584515706468 0.52777392404761 32.065 > 37 66 S 0.90194538818545 0.43584515706468 0.52777392404761 32.065 > 37 67 S 0.09805461181455 0.43584515706468 0.97222607595239 32.065 > 39 68 S 0.59805461181455 0.43584515706468 0.97222607595239 32.065 > 39 69 S 0.09805461181455 0.56415484293533 0.47222607595240 32.065 > 41 70 S 0.59805461181455 0.56415484293533 0.47222607595240 32.065 > 41 71 S 0.40194538818545 0.56415484293533 0.02777392404761 32.065 > 43 72 S 0.90194538818545 0.56415484293533 0.02777392404761 32.065 > 43 73 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 73 74 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 73 75 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 75 76 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 75 77 Na 0.25000000000000 0.42021802019711 0.75000000000000 22.990 > 77 78 Na 0.75000000000000 0.42021802019711 0.75000000000000 22.990 > 77 79 Na 0.25000000000000 0.57978197980289 0.25000000000000 22.990 > 79 80 Na 0.75000000000000 0.57978197980289 0.25000000000000 22.990 > 79 81 Na 0.38626239314839 0.22145917717287 0.63881781700904 22.990 > 81 82 Na 0.88626239314839 0.22145917717287 0.63881781700904 22.990 > 81 83 Na 0.11373760685161 0.22145917717287 0.86118218299096 22.990 > 83 84 Na 0.61373760685161 0.22145917717287 0.86118218299096 22.990 > 83 85 Na 0.11373760685161 0.77854082282713 0.36118218299096 22.990 > 85 86 Na 0.61373760685161 0.77854082282713 0.36118218299096 22.990 > 85 87 Na 0.38626239314839 0.77854082282713 0.13881781700904 22.990 > 87 88 Na 0.88626239314839 0.77854082282713 0.13881781700904 22.990 > 87 89 Na 0.30861387809427 0.85509439276751 0.57516399965681 22.990 > 89 90 Na 0.80861387809427 0.85509439276751 0.57516399965681 22.990 > 89 91 Na 0.19138612190573 0.85509439276751 0.92483600034319 22.990 > 91 92 Na 0.69138612190573 0.85509439276751 0.92483600034319 22.990 > 91 93 Na 0.19138612190573 0.14490560723249 0.42483600034319 22.990 > 93 94 Na 0.69138612190573 0.14490560723249 0.42483600034319 22.990 > 93 95 Na 0.30861387809427 0.14490560723249 0.07516399965681 22.990 > 95 96 Na 0.80861387809427 0.14490560723249 0.07516399965681 22.990 > 95 97 Na 0.25000000000000 0.50000000000000 0.00000000000000 22.990 > 73 98 Na 0.75000000000000 0.50000000000000 0.00000000000000 22.990 > 73 99 Na 0.25000000000000 0.50000000000000 0.50000000000000 22.990 > 75 100 Na 0.75000000000000 0.50000000000000 0.50000000000000 22.990 > 75 101 Na 0.00000000000000 0.92021802019711 0.75000000000000 22.990 > 77 102 Na 0.50000000000000 0.92021802019711 0.75000000000000 22.990 > 77 103 Na 0.00000000000000 0.07978197980289 0.25000000000000 22.990 > 79 104 Na 0.50000000000000 0.07978197980289 0.25000000000000 22.990 > 79 105 Na 0.13626239314839 0.72145917717287 0.63881781700904 22.990 > 81 106 Na 0.63626239314839 0.72145917717287 0.63881781700904 22.990 > 81 107 Na 0.36373760685161 0.72145917717287 0.86118218299096 22.990 > 83 108 Na 0.86373760685161 0.72145917717287 0.86118218299096 22.990 > 83 109 Na 0.36373760685161 0.27854082282713 0.36118218299096 22.990 > 85 110 Na 0.86373760685161 0.27854082282713 0.36118218299096 22.990 > 85 111 Na 0.13626239314839 0.27854082282713 0.13881781700904 22.990 > 87 112 Na 0.63626239314839 0.27854082282713 0.13881781700904 22.990 > 87 113 Na 0.05861387809427 0.35509439276751 0.57516399965681 22.990 > 89 114 Na 0.55861387809427 0.35509439276751 0.57516399965681 22.990 > 89 115 Na 0.44138612190573 0.35509439276751 0.92483600034319 22.990 > 91 116 Na 0.94138612190573 0.35509439276751 0.92483600034319 22.990 > 91 117 Na 0.44138612190573 0.64490560723249 0.42483600034319 22.990 > 93 118 Na 0.94138612190573 0.64490560723249 0.42483600034319 22.990 > 93 119 Na 0.05861387809427 0.64490560723249 0.07516399965681 22.990 > 95 120 Na 0.55861387809427 0.64490560723249 0.07516399965681 22.990 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.3151676 0.0000000 -0.0123256 0.0000000 4.1255186 0.0000000 -0.0123222 0.0000000 4.3159338 -------------------------- Born effective charges -------------------------- 1 Ge 2.7071008 0.2945345 0.1288351 -0.0178567 2.3970204 -0.1538124 0.0517451 0.3976808 2.6113501 2 Ge 2.7071008 -0.2945345 0.1288351 0.0178567 2.3970204 0.1538124 0.0517451 -0.3976808 2.6113501 3 Ge 2.7071008 0.2945345 0.1288351 -0.0178567 2.3970204 -0.1538124 0.0517451 0.3976808 2.6113501 4 Ge 2.7071008 -0.2945345 0.1288351 0.0178567 2.3970204 0.1538124 0.0517451 -0.3976808 2.6113501 5 S -1.5032122 0.0000000 -0.7725869 0.0000000 -1.3889233 0.0000000 -0.7264241 0.0000000 -1.9907301 6 S -1.5032122 0.0000000 -0.7725869 0.0000000 -1.3889233 0.0000000 -0.7264241 0.0000000 -1.9907301 7 S -2.4644228 0.2397600 0.2892841 0.1643736 -1.3758639 -0.0446700 0.1470858 -0.0129124 -1.4363201 8 S -2.4644228 -0.2397600 0.2892841 -0.1643736 -1.3758639 0.0446700 0.1470858 0.0129124 -1.4363201 9 S -2.4644228 0.2397600 0.2892841 0.1643736 -1.3758639 -0.0446700 0.1470858 -0.0129124 -1.4363201 10 S -2.4644228 -0.2397600 0.2892841 -0.1643736 -1.3758639 0.0446700 0.1470858 0.0129124 -1.4363201 11 S -1.5506584 -0.4414160 0.0858915 -0.4001874 -2.0084605 0.2581314 0.1892112 0.3811467 -1.4143470 12 S -1.5506584 0.4414160 0.0858915 0.4001874 -2.0084605 -0.2581314 0.1892112 -0.3811467 -1.4143470 13 S -1.5506584 -0.4414160 0.0858915 -0.4001874 -2.0084605 0.2581314 0.1892112 0.3811467 -1.4143470 14 S -1.5506584 0.4414160 0.0858915 0.4001874 -2.0084605 -0.2581314 0.1892112 -0.3811467 -1.4143470 15 S -1.3419145 0.0109647 -0.1056695 -0.0081636 -1.8102801 -0.5153608 -0.0106176 -0.5716213 -2.2434821 16 S -1.3419145 -0.0109647 -0.1056695 0.0081636 -1.8102801 0.5153608 -0.0106176 0.5716213 -2.2434821 17 S -1.3419145 0.0109647 -0.1056695 -0.0081636 -1.8102801 -0.5153608 -0.0106176 -0.5716213 -2.2434821 18 S -1.3419145 -0.0109647 -0.1056695 0.0081636 -1.8102801 0.5153608 -0.0106176 0.5716213 -2.2434821 19 Na 1.1086842 -0.2800716 0.2008593 -0.2999961 1.2245979 0.2227478 0.3013104 0.1695892 1.1225235 20 Na 1.1086842 0.2800716 0.2008593 0.2999961 1.2245979 -0.2227478 0.3013104 -0.1695892 1.1225235 21 Na 0.9760814 0.0000000 -0.0816853 0.0000000 1.2433684 0.0000000 -0.0584697 0.0000000 1.0340260 22 Na 0.9760814 0.0000000 -0.0816853 0.0000000 1.2433684 0.0000000 -0.0584697 0.0000000 1.0340260 23 Na 1.3230962 0.0586838 -0.0054283 0.1703712 1.2263601 0.0284717 0.0598659 0.1912507 1.2567379 24 Na 1.3230962 -0.0586838 -0.0054283 -0.1703712 1.2263601 -0.0284717 0.0598659 -0.1912507 1.2567379 25 Na 1.3230962 0.0586838 -0.0054283 0.1703712 1.2263601 0.0284717 0.0598659 0.1912507 1.2567379 26 Na 1.3230962 -0.0586838 -0.0054283 -0.1703712 1.2263601 -0.0284717 0.0598659 -0.1912507 1.2567379 27 Na 1.0360220 -0.2281408 -0.0662064 -0.3423929 1.0317023 -0.1734826 -0.1954988 -0.1231141 1.1431515 28 Na 1.0360220 0.2281408 -0.0662064 0.3423929 1.0317023 0.1734826 -0.1954988 0.1231141 1.1431515 29 Na 1.0360220 -0.2281408 -0.0662064 -0.3423929 1.0317023 -0.1734826 -0.1954988 -0.1231141 1.1431515 30 Na 1.0360220 0.2281408 -0.0662064 0.3423929 1.0317023 0.1734826 -0.1954988 0.1231141 1.1431515 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.47, Number of G-points: 297, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/44) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.114 ( 0.000 0.000 0.000) 0.000 1.129 ( 0.000 0.000 0.000) 0.000 1.532 ( 0.000 0.000 0.000) 0.000 1.627 ( 0.000 0.000 0.000) 0.000 1.640 ( 0.000 0.000 0.000) 0.000 1.847 ( 0.000 0.000 0.000) 0.000 1.967 ( 0.000 0.000 0.000) 0.000 2.231 ( 0.000 0.000 0.000) 0.000 2.437 ( 0.000 0.000 0.000) 0.000 2.443 ( 0.000 0.000 0.000) 0.000 2.559 ( 0.000 0.000 0.000) 0.000 2.656 ( 0.000 0.000 0.000) 0.000 2.708 ( 0.000 0.000 0.000) 0.000 2.723 ( 0.000 0.000 0.000) 0.000 2.779 ( 0.000 0.000 0.000) 0.000 2.780 ( 0.000 0.000 0.000) 0.000 2.995 ( 0.000 0.000 0.000) 0.000 3.048 ( 0.000 0.000 0.000) 0.000 3.142 ( 0.000 0.000 0.000) 0.000 3.174 ( 0.000 0.000 0.000) 0.000 3.248 ( 0.000 0.000 0.000) 0.000 3.364 ( 0.000 0.000 0.000) 0.000 3.406 ( 0.000 0.000 0.000) 0.000 3.447 ( 0.000 0.000 0.000) 0.000 3.553 ( 0.000 0.000 0.000) 0.000 3.642 ( 0.000 0.000 0.000) 0.000 3.683 ( 0.000 0.000 0.000) 0.000 3.716 ( 0.000 0.000 0.000) 0.000 3.757 ( 0.000 0.000 0.000) 0.000 3.774 ( 0.000 0.000 0.000) 0.000 3.905 ( 0.000 0.000 0.000) 0.000 3.968 ( 0.000 0.000 0.000) 0.000 3.978 ( 0.000 0.000 0.000) 0.000 4.085 ( 0.000 0.000 0.000) 0.000 4.182 ( 0.000 0.000 0.000) 0.000 4.229 ( 0.000 0.000 0.000) 0.000 4.266 ( 0.000 0.000 0.000) 0.000 4.473 ( 0.000 0.000 0.000) 0.000 4.516 ( 0.000 0.000 0.000) 0.000 4.552 ( 0.000 0.000 0.000) 0.000 4.677 ( 0.000 0.000 0.000) 0.000 4.719 ( 0.000 0.000 0.000) 0.000 4.728 ( 0.000 0.000 0.000) 0.000 4.773 ( 0.000 0.000 0.000) 0.000 4.963 ( 0.000 0.000 0.000) 0.000 4.984 ( 0.000 0.000 0.000) 0.000 5.011 ( 0.000 0.000 0.000) 0.000 5.109 ( 0.000 0.000 0.000) 0.000 5.286 ( 0.000 0.000 0.000) 0.000 5.334 ( 0.000 0.000 0.000) 0.000 5.402 ( 0.000 0.000 0.000) 0.000 5.524 ( 0.000 0.000 0.000) 0.000 5.540 ( 0.000 0.000 0.000) 0.000 5.761 ( 0.000 0.000 0.000) 0.000 5.863 ( 0.000 0.000 0.000) 0.000 5.889 ( 0.000 0.000 0.000) 0.000 6.023 ( 0.000 0.000 0.000) 0.000 6.198 ( 0.000 0.000 0.000) 0.000 6.287 ( 0.000 0.000 0.000) 0.000 6.334 ( 0.000 0.000 0.000) 0.000 6.482 ( 0.000 0.000 0.000) 0.000 6.497 ( 0.000 0.000 0.000) 0.000 6.646 ( 0.000 0.000 0.000) 0.000 6.675 ( 0.000 0.000 0.000) 0.000 6.863 ( 0.000 0.000 0.000) 0.000 7.152 ( 0.000 0.000 0.000) 0.000 7.371 ( 0.000 0.000 0.000) 0.000 7.399 ( 0.000 0.000 0.000) 0.000 7.444 ( 0.000 0.000 0.000) 0.000 7.608 ( 0.000 0.000 0.000) 0.000 7.718 ( 0.000 0.000 0.000) 0.000 9.635 ( 0.000 0.000 0.000) 0.000 9.651 ( 0.000 0.000 0.000) 0.000 10.377 ( 0.000 0.000 0.000) 0.000 10.692 ( 0.000 0.000 0.000) 0.000 10.870 ( 0.000 0.000 0.000) 0.000 10.943 ( 0.000 0.000 0.000) 0.000 11.158 ( 0.000 0.000 0.000) 0.000 11.205 ( 0.000 0.000 0.000) 0.000 11.402 ( 0.000 0.000 0.000) 0.000 11.491 ( 0.000 0.000 0.000) 0.000 11.562 ( 0.000 0.000 0.000) 0.000 11.800 ( 0.000 0.000 0.000) 0.000 11.843 ( 0.000 0.000 0.000) 0.000 11.868 ( 0.000 0.000 0.000) 0.000 11.873 ( 0.000 0.000 0.000) 0.000 11.966 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/44) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.420 ( 13.558 -11.829 5.646) 18.858 0.547 ( 19.379 -13.068 7.760) 24.628 0.833 ( 27.006 -24.045 4.101) 36.391 1.177 ( 6.745 4.674 2.641) 8.620 1.284 ( 12.199 4.081 3.671) 13.377 1.517 ( -2.357 -1.144 -9.476) 9.832 1.615 ( -2.754 -1.021 5.477) 6.215 1.712 ( 6.016 -1.366 -13.461) 14.807 1.863 ( 2.490 2.272 6.982) 7.753 1.924 ( 1.677 2.646 -4.731) 5.674 2.217 ( -2.676 1.247 5.972) 6.662 2.354 ( -5.400 2.398 -1.180) 6.025 2.460 ( 1.005 0.003 -0.458) 1.104 2.533 ( -3.829 9.249 -5.047) 11.211 2.623 ( -1.611 0.311 -3.446) 3.817 2.654 ( -1.347 -1.087 -0.288) 1.755 2.706 ( 0.427 1.167 -3.919) 4.111 2.754 ( 0.641 -1.031 2.937) 3.178 2.876 ( -2.641 -6.721 -6.201) 9.519 3.005 ( 2.487 5.873 0.266) 6.384 3.079 ( 0.842 1.368 0.274) 1.630 3.141 ( -1.100 -1.116 1.820) 2.402 3.204 ( -7.287 -2.947 1.213) 7.953 3.231 ( -2.783 -3.978 0.803) 4.921 3.369 ( -1.047 2.647 1.930) 3.439 3.409 ( -1.226 -0.755 -0.037) 1.440 3.462 ( -3.333 6.744 0.101) 7.524 3.496 ( 1.958 -2.679 -0.879) 3.433 3.590 ( -3.140 2.408 0.686) 4.016 3.673 ( 3.256 2.836 -0.929) 4.417 3.747 ( 3.071 -3.289 -0.828) 4.575 3.776 ( -2.285 -2.350 1.867) 3.772 3.862 ( -3.616 -1.421 0.985) 4.008 3.913 ( 3.533 -4.609 0.433) 5.823 4.014 ( 1.863 -2.010 -0.431) 2.774 4.056 ( 1.341 -6.725 0.108) 6.858 4.114 ( -0.317 -0.344 -0.513) 0.694 4.161 ( -1.805 0.844 0.105) 1.996 4.324 ( 2.442 -1.293 2.771) 3.913 4.337 ( 3.828 -1.225 -2.567) 4.769 4.421 ( -3.924 5.574 4.537) 8.189 4.444 ( -3.640 4.794 -7.425) 9.558 4.573 ( 0.009 3.622 -6.255) 7.228 4.712 ( 0.020 2.192 -1.113) 2.458 4.779 ( 4.918 3.879 3.992) 7.427 4.813 ( 3.915 0.914 -2.935) 4.978 4.847 ( 2.304 0.693 5.872) 6.346 4.929 ( 2.300 6.315 0.063) 6.721 4.983 ( -0.251 0.420 -2.089) 2.145 5.090 ( -3.082 -3.182 -1.583) 4.704 5.151 ( 2.072 -8.864 -0.621) 9.124 5.311 ( -2.129 -2.080 -3.226) 4.390 5.349 ( 0.741 1.067 -1.564) 2.033 5.406 ( -1.755 -1.978 1.093) 2.862 5.508 ( -0.000 2.058 1.669) 2.650 5.635 ( -6.032 -3.966 3.755) 8.137 5.793 ( 2.789 -0.538 0.765) 2.941 5.833 ( 1.279 3.986 -4.058) 5.830 5.883 ( 3.185 -0.429 -8.148) 8.759 6.069 ( -1.239 -4.652 1.417) 5.019 6.233 ( -0.704 2.215 4.187) 4.788 6.290 ( -0.125 1.504 7.075) 7.234 6.355 ( -0.045 1.528 4.553) 4.803 6.451 ( -0.914 1.646 -2.618) 3.225 6.533 ( 0.210 -3.025 0.906) 3.164 6.644 ( -1.844 0.980 -1.266) 2.442 6.663 ( -0.886 -2.632 0.890) 2.917 6.994 ( -2.730 -8.719 -6.452) 11.185 7.217 ( -1.504 -2.061 9.204) 9.551 7.370 ( 0.774 3.641 -0.554) 3.763 7.446 ( 2.357 1.508 -0.376) 2.823 7.519 ( -5.990 3.049 0.127) 6.723 7.708 ( 1.388 3.253 -2.171) 4.150 7.830 ( 0.297 3.860 12.565) 13.148 9.639 ( -0.865 -0.148 0.299) 0.927 9.657 ( -1.085 -1.509 -1.550) 2.420 10.516 ( 0.041 6.873 20.979) 22.076 10.651 ( -1.761 2.426 -3.704) 4.765 10.869 ( 0.527 0.512 -1.036) 1.270 10.942 ( -0.255 -0.342 -0.039) 0.429 11.153 ( -0.095 0.264 -0.873) 0.917 11.220 ( 1.642 0.160 -0.057) 1.651 11.418 ( -6.423 1.220 0.632) 6.569 11.548 ( 8.021 7.662 -4.231) 11.872 11.603 ( 5.749 1.750 -3.105) 6.764 11.750 ( -1.498 -0.074 1.151) 1.891 11.854 ( 0.752 -0.826 0.162) 1.129 11.901 ( 1.084 0.138 -0.056) 1.094 12.035 ( 7.789 -1.940 4.947) 9.429 12.520 ( -8.339 -13.360 -16.054) 22.489 ======================= Grid point 2 (3/44) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 11.137 -7.246 6.456) 14.772 0.989 ( 14.780 -2.795 6.024) 16.203 1.201 ( 4.385 1.698 -0.854) 4.779 1.342 ( -6.123 -5.272 -14.763) 16.829 1.426 ( 9.941 -5.430 2.732) 11.652 1.552 ( 10.117 -7.090 5.863) 13.674 1.728 ( 6.541 -3.623 -3.130) 8.106 1.757 ( 3.321 -3.510 5.746) 7.507 1.923 ( 5.201 1.862 7.008) 8.924 1.994 ( 9.466 -2.416 -5.590) 11.255 2.153 ( -1.725 6.425 0.012) 6.652 2.238 ( -4.602 2.111 1.453) 5.267 2.275 ( -3.387 8.005 -0.731) 8.723 2.497 ( -1.950 -0.749 -2.556) 3.301 2.579 ( -2.251 1.409 -3.792) 4.629 2.611 ( 1.945 3.688 0.503) 4.199 2.697 ( -4.589 -1.764 -3.231) 5.883 2.782 ( -2.017 0.803 -0.868) 2.338 2.812 ( -2.481 -1.710 -2.570) 3.960 2.942 ( 5.188 8.153 -1.029) 9.718 3.057 ( -6.615 2.497 -3.618) 7.942 3.107 ( -3.577 -3.229 0.763) 4.879 3.126 ( 0.117 2.491 4.527) 5.168 3.217 ( -4.488 3.443 1.525) 5.859 3.364 ( 1.867 -5.490 -7.206) 9.250 3.395 ( -1.405 -0.724 1.780) 2.381 3.406 ( 2.525 0.282 1.429) 2.915 3.518 ( -0.805 1.432 1.316) 2.104 3.561 ( 1.741 -1.074 1.957) 2.831 3.731 ( 0.153 -2.826 0.270) 2.843 3.750 ( -0.132 1.122 -0.404) 1.200 3.837 ( 2.485 -1.827 0.800) 3.187 3.885 ( 2.068 -2.122 1.574) 3.355 3.929 ( -2.050 3.568 -1.147) 4.272 4.049 ( -2.223 3.605 -1.069) 4.368 4.095 ( -2.059 2.157 0.887) 3.112 4.109 ( -2.599 -4.722 -0.854) 5.457 4.204 ( 3.001 -8.438 2.131) 9.205 4.272 ( -0.274 8.296 -5.017) 9.700 4.320 ( -1.368 1.433 3.782) 4.269 4.415 ( 2.875 -1.423 0.297) 3.222 4.425 ( 2.092 -1.512 1.110) 2.809 4.521 ( -0.966 -0.031 -4.261) 4.370 4.644 ( -2.862 1.592 -0.887) 3.393 4.796 ( 1.789 0.726 -0.179) 1.939 4.833 ( -0.473 -0.930 4.820) 4.931 4.874 ( -1.582 1.097 1.792) 2.630 4.934 ( 4.970 2.601 1.387) 5.778 4.967 ( -2.163 -4.668 -2.032) 5.531 5.097 ( -2.399 -2.297 -4.520) 5.610 5.222 ( -0.667 2.716 1.507) 3.177 5.319 ( 3.750 2.889 1.041) 4.847 5.363 ( 1.278 -7.194 -1.766) 7.518 5.426 ( -4.251 -5.803 0.645) 7.222 5.520 ( 3.023 -0.517 -2.262) 3.811 5.575 ( -1.306 5.036 5.825) 7.810 5.724 ( -1.815 3.868 -7.359) 8.509 5.889 ( 3.297 -1.793 0.521) 3.789 5.938 ( 1.586 -2.191 -0.941) 2.864 6.057 ( -1.483 3.653 1.917) 4.384 6.235 ( -1.415 -3.754 0.906) 4.113 6.294 ( -0.985 0.343 5.167) 5.272 6.340 ( -2.333 -0.404 0.802) 2.500 6.415 ( 1.473 2.424 -1.714) 3.314 6.560 ( -3.997 -0.485 0.444) 4.051 6.614 ( 0.774 -3.352 -0.548) 3.484 6.702 ( 0.279 -1.672 2.398) 2.936 7.014 ( -1.435 -1.394 -4.901) 5.293 7.253 ( -0.915 -1.507 3.555) 3.968 7.334 ( 1.186 3.254 -0.996) 3.604 7.411 ( -1.485 1.015 -0.212) 1.811 7.457 ( 1.137 0.587 -0.974) 1.607 7.651 ( -0.178 5.010 -1.222) 5.160 7.836 ( 0.503 1.517 4.510) 4.785 9.633 ( -0.428 0.040 0.661) 0.788 9.652 ( -0.511 -0.869 -1.532) 1.834 10.509 ( -0.493 2.492 8.448) 8.821 10.561 ( -2.066 2.920 -4.158) 5.485 10.869 ( 0.513 0.283 -0.524) 0.786 10.946 ( 0.020 -0.231 0.536) 0.584 11.142 ( -0.216 0.300 -1.179) 1.235 11.238 ( 0.801 0.675 0.234) 1.074 11.314 ( -4.920 0.100 0.860) 4.996 11.562 ( 4.162 2.746 -2.032) 5.385 11.654 ( 2.583 -0.333 -0.898) 2.755 11.760 ( 0.792 -0.839 0.667) 1.333 11.884 ( 0.987 -1.292 -0.745) 1.788 11.917 ( 0.507 -0.341 0.834) 1.034 12.177 ( 4.356 -0.916 5.836) 7.340 12.499 ( -3.194 -4.247 -7.640) 9.307 ======================= Grid point 3 (4/44) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 2.680 2.503 1.102) 3.829 1.126 ( 6.667 1.940 4.689) 8.378 1.162 ( -4.827 -2.371 -5.113) 7.421 1.459 ( 5.443 -8.151 -3.531) 10.418 1.545 ( 0.155 0.645 -0.142) 0.678 1.713 ( 3.875 -4.736 5.084) 7.956 1.813 ( 2.432 -1.419 0.064) 2.816 1.884 ( 2.680 4.947 5.993) 8.220 1.982 ( -3.650 5.047 -7.087) 9.435 2.049 ( 5.525 -0.899 3.046) 6.373 2.120 ( 0.551 -2.922 1.663) 3.406 2.174 ( -2.382 0.301 0.196) 2.409 2.299 ( 7.827 -2.232 -2.648) 8.559 2.391 ( -7.008 1.463 -2.012) 7.436 2.551 ( 0.548 0.056 -0.183) 0.581 2.596 ( -0.387 -1.862 2.952) 3.512 2.628 ( -0.329 3.106 -2.531) 4.020 2.714 ( -3.752 1.768 -5.295) 6.726 2.803 ( -0.274 3.457 1.518) 3.786 2.918 ( -2.248 1.199 0.759) 2.658 2.945 ( -0.810 1.005 1.431) 1.927 3.019 ( 0.965 0.753 0.038) 1.225 3.161 ( -0.237 -3.563 0.175) 3.575 3.252 ( 7.897 -0.312 -1.621) 8.067 3.375 ( -4.086 -1.053 2.977) 5.164 3.424 ( 2.149 1.691 -1.663) 3.200 3.487 ( 1.211 -7.683 -3.290) 8.445 3.494 ( -1.065 -0.343 -1.102) 1.570 3.601 ( -0.137 5.937 4.725) 7.588 3.701 ( -2.562 0.350 -0.979) 2.765 3.746 ( 0.505 -1.637 -1.305) 2.153 3.832 ( -0.378 0.393 -2.852) 2.904 3.895 ( 1.551 2.856 3.502) 4.777 3.924 ( -3.431 2.406 0.584) 4.231 3.972 ( 0.974 -1.523 2.412) 3.014 4.006 ( -2.770 1.540 -1.506) 3.509 4.090 ( -3.909 -1.813 -1.558) 4.582 4.165 ( 0.561 4.565 -0.518) 4.629 4.332 ( 0.414 -1.665 0.805) 1.895 4.358 ( 1.329 -2.134 1.356) 2.856 4.431 ( 1.824 -2.397 -4.223) 5.187 4.478 ( 0.794 1.759 0.011) 1.930 4.517 ( 0.933 -0.812 -0.609) 1.378 4.610 ( -1.881 -0.464 4.008) 4.452 4.778 ( -1.993 -0.818 0.116) 2.158 4.869 ( 2.489 -0.116 4.142) 4.833 4.904 ( 0.324 -0.913 0.285) 1.010 4.973 ( 1.756 -0.025 -0.173) 1.765 4.991 ( -1.412 -3.756 -0.553) 4.051 5.031 ( -0.575 3.023 -5.457) 6.265 5.173 ( -0.221 1.750 2.382) 2.964 5.349 ( -0.618 1.628 0.301) 1.767 5.415 ( 1.226 -0.232 -1.747) 2.146 5.465 ( -2.202 -6.877 3.359) 7.964 5.533 ( 1.758 3.487 -1.635) 4.233 5.591 ( 2.933 0.045 0.986) 3.094 5.638 ( -1.257 -0.412 -3.524) 3.764 5.907 ( -1.652 3.906 0.711) 4.300 5.948 ( 1.036 -1.224 -0.258) 1.624 6.028 ( -0.205 -0.242 1.189) 1.230 6.263 ( 1.388 0.477 -1.821) 2.338 6.300 ( -3.286 -2.898 1.780) 4.729 6.325 ( -0.966 -3.109 2.576) 4.151 6.394 ( 1.625 4.894 -1.926) 5.504 6.502 ( -2.229 -0.311 0.271) 2.266 6.680 ( -0.119 -4.551 -2.235) 5.071 6.721 ( 0.364 1.615 3.659) 4.016 6.971 ( -0.723 1.043 -2.136) 2.484 7.270 ( -0.158 -1.143 0.222) 1.175 7.313 ( 0.706 1.358 -0.425) 1.588 7.413 ( 0.807 0.414 0.183) 0.926 7.474 ( 0.093 -2.073 0.540) 2.144 7.571 ( -0.501 4.116 -1.009) 4.267 7.839 ( 0.217 0.504 1.218) 1.336 9.628 ( -0.252 0.029 0.109) 0.276 9.654 ( -0.017 -0.340 -0.370) 0.503 10.494 ( -0.855 1.218 -1.655) 2.225 10.503 ( -0.271 0.654 2.486) 2.585 10.871 ( 0.240 0.112 -0.142) 0.301 10.952 ( 0.138 -0.074 0.378) 0.409 11.132 ( -0.107 0.129 -0.584) 0.607 11.225 ( -0.919 0.352 0.387) 1.058 11.277 ( -0.667 -0.156 0.033) 0.685 11.580 ( 1.468 0.695 -0.736) 1.783 11.682 ( 0.633 -0.258 -0.060) 0.686 11.785 ( 0.613 -0.439 0.142) 0.767 11.905 ( 0.364 -0.608 -0.823) 1.086 11.931 ( 0.251 -0.183 0.839) 0.895 12.246 ( 1.273 -0.188 2.590) 2.892 12.479 ( -0.950 -0.948 -2.702) 3.017 ======================= Grid point 8 (5/44) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( 21.001 -0.000 -0.639) 21.010 0.774 ( 19.690 -0.000 4.406) 20.177 1.217 ( 26.305 -0.000 12.411) 29.086 1.341 ( -7.363 0.000 -20.548) 21.828 1.368 ( 8.796 -0.000 4.437) 9.852 1.541 ( 11.914 -0.000 0.106) 11.915 1.637 ( 2.827 -0.000 13.666) 13.955 1.707 ( 3.940 -0.000 -8.850) 9.688 1.972 ( 4.002 -0.000 10.548) 11.282 1.980 ( 5.530 -0.000 -7.065) 8.972 2.242 ( -0.267 0.000 9.631) 9.634 2.277 ( -4.865 0.000 -0.850) 4.939 2.515 ( 0.423 -0.000 -3.574) 3.599 2.524 ( -7.671 0.000 -3.756) 8.541 2.548 ( 1.882 -0.000 -6.061) 6.347 2.626 ( -0.900 0.000 -5.630) 5.702 2.706 ( 1.972 -0.000 0.667) 2.082 2.706 ( -2.032 0.000 -0.180) 2.040 2.839 ( 1.149 -0.000 -8.658) 8.734 3.026 ( -5.382 0.000 3.425) 6.380 3.060 ( -7.340 0.000 -2.254) 7.678 3.115 ( 4.209 -0.000 -0.089) 4.210 3.158 ( 3.409 -0.000 -4.238) 5.439 3.227 ( 1.112 -0.000 6.402) 6.498 3.316 ( -4.561 0.000 1.196) 4.715 3.398 ( -4.459 0.000 1.347) 4.659 3.441 ( -0.890 0.000 -0.735) 1.154 3.466 ( -3.399 0.000 -6.556) 7.385 3.623 ( -2.542 0.000 4.084) 4.810 3.706 ( -4.773 0.000 4.790) 6.762 3.762 ( 0.816 -0.000 0.470) 0.941 3.774 ( 1.747 -0.000 3.636) 4.034 3.835 ( 1.507 -0.000 -4.175) 4.438 3.881 ( 9.070 -0.000 -1.285) 9.161 4.011 ( 0.986 -0.000 0.182) 1.002 4.072 ( 2.932 -0.000 -1.204) 3.170 4.113 ( 0.163 -0.000 -0.719) 0.737 4.149 ( -1.573 0.000 -2.206) 2.709 4.338 ( 0.500 -0.000 -2.702) 2.748 4.350 ( -3.116 0.000 1.263) 3.362 4.383 ( 0.502 -0.000 6.264) 6.284 4.483 ( 1.810 -0.000 4.274) 4.641 4.502 ( -8.970 0.000 -6.180) 10.893 4.720 ( -2.796 0.000 -1.681) 3.262 4.759 ( 0.025 -0.000 1.923) 1.923 4.796 ( -4.109 0.000 1.712) 4.451 4.888 ( -4.226 0.000 7.229) 8.373 4.920 ( -5.225 0.000 -6.588) 8.408 5.019 ( 7.011 -0.000 -0.280) 7.016 5.092 ( 2.827 -0.000 -0.943) 2.980 5.144 ( 7.646 -0.000 1.599) 7.812 5.298 ( 0.311 -0.000 -0.056) 0.316 5.326 ( -1.959 0.000 -7.673) 7.919 5.460 ( 3.742 -0.000 -5.929) 7.011 5.555 ( 0.419 -0.000 9.364) 9.374 5.569 ( 1.389 -0.000 -0.265) 1.415 5.851 ( 1.265 -0.000 -7.492) 7.598 5.853 ( 2.209 -0.000 3.122) 3.824 5.931 ( -3.485 0.000 -3.189) 4.724 5.976 ( 4.235 -0.000 0.032) 4.235 6.271 ( -2.401 0.000 3.277) 4.063 6.278 ( -1.539 0.000 3.648) 3.959 6.373 ( -1.822 0.000 2.955) 3.472 6.386 ( -4.125 0.000 -4.463) 6.077 6.609 ( 1.706 -0.000 5.115) 5.391 6.609 ( -1.369 0.000 -1.787) 2.251 6.632 ( 0.671 -0.000 1.927) 2.040 6.883 ( -1.033 0.000 -2.235) 2.462 7.219 ( 0.128 -0.000 5.553) 5.555 7.404 ( -4.486 0.000 -2.091) 4.949 7.407 ( 0.487 -0.000 -1.228) 1.321 7.510 ( 0.438 -0.000 0.818) 0.928 7.739 ( 0.231 -0.000 -1.843) 1.858 7.834 ( -4.371 0.000 6.628) 7.940 9.633 ( 0.178 -0.000 0.609) 0.634 9.640 ( -0.035 0.000 -1.205) 1.206 10.562 ( -5.753 0.000 14.478) 15.579 10.602 ( -3.687 0.000 -5.052) 6.255 10.879 ( 0.604 -0.000 -0.982) 1.153 10.937 ( 0.077 -0.000 0.393) 0.401 11.143 ( -0.874 0.000 -1.797) 1.998 11.249 ( 1.696 -0.000 -0.807) 1.878 11.317 ( -6.579 0.000 1.900) 6.848 11.602 ( 0.072 -0.000 5.374) 5.374 11.724 ( 1.444 -0.000 -4.565) 4.788 11.749 ( 1.130 -0.000 0.077) 1.132 11.876 ( 2.326 -0.000 0.658) 2.417 11.975 ( 2.850 -0.000 -2.083) 3.530 12.181 ( 5.863 -0.000 7.142) 9.240 12.285 ( 3.496 -0.000 -15.077) 15.477 ======================= Grid point 9 (6/44) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 14.877 0.633 3.999) 15.418 1.135 ( 12.195 -7.601 1.495) 14.448 1.207 ( 2.668 -0.594 -11.050) 11.383 1.396 ( 4.759 11.840 1.029) 12.802 1.549 ( 7.275 1.078 6.416) 9.760 1.678 ( 4.325 0.096 -2.816) 5.162 1.790 ( 8.253 -0.316 0.852) 8.303 1.823 ( 10.108 -7.520 3.780) 13.153 2.044 ( 4.808 -0.669 -4.542) 6.647 2.073 ( 4.066 3.325 7.287) 8.983 2.186 ( -3.243 3.901 1.894) 5.415 2.257 ( -0.732 5.330 5.428) 7.643 2.376 ( -0.020 2.267 -1.623) 2.788 2.423 ( -4.871 2.407 -0.738) 5.483 2.564 ( -2.348 -0.416 -4.018) 4.672 2.605 ( 0.680 2.221 -2.980) 3.778 2.703 ( 1.232 -0.620 0.055) 1.381 2.759 ( -0.635 3.498 -3.798) 5.202 2.780 ( 2.480 -1.447 0.247) 2.882 2.948 ( -2.969 -1.931 -2.213) 4.177 3.026 ( -2.486 -2.875 -1.879) 4.240 3.110 ( -1.810 4.891 -3.546) 6.306 3.139 ( -5.086 5.679 5.937) 9.663 3.203 ( 2.080 -1.337 -5.089) 5.658 3.271 ( -2.327 -4.327 -7.613) 9.060 3.335 ( -1.365 -0.701 -1.069) 1.871 3.430 ( -0.765 -2.108 -1.877) 2.925 3.459 ( -2.038 -4.757 1.642) 5.430 3.551 ( -2.333 1.662 7.548) 8.073 3.685 ( -4.516 -3.820 7.489) 9.543 3.789 ( 2.359 2.353 -0.563) 3.379 3.841 ( 1.637 -2.605 4.699) 5.616 3.874 ( 1.132 -2.013 -4.382) 4.953 3.977 ( 0.203 5.248 -0.847) 5.320 3.998 ( -2.730 -1.225 -2.730) 4.051 4.066 ( -2.628 3.302 -0.542) 4.255 4.097 ( 1.087 1.868 -2.255) 3.123 4.167 ( 3.018 -5.498 3.021) 6.961 4.299 ( -4.415 0.291 1.007) 4.538 4.317 ( -2.606 -2.699 -2.623) 4.577 4.348 ( -3.052 -0.927 -5.336) 6.217 4.468 ( 3.765 -2.347 6.771) 8.095 4.521 ( -0.181 0.657 5.284) 5.328 4.637 ( -0.178 3.842 -4.736) 6.101 4.757 ( -1.469 0.144 0.998) 1.782 4.803 ( -2.705 -3.278 5.569) 7.005 4.856 ( 0.997 -2.061 3.780) 4.419 4.883 ( -2.114 -2.591 -4.048) 5.251 5.077 ( 4.225 4.896 -1.053) 6.552 5.139 ( 5.474 3.635 -2.009) 6.871 5.224 ( -0.920 -0.436 -2.975) 3.145 5.312 ( -0.813 -3.598 -5.970) 7.017 5.341 ( 5.908 -1.630 2.869) 6.767 5.461 ( 3.172 3.874 1.020) 5.110 5.549 ( 1.025 1.468 -0.297) 1.815 5.632 ( 0.702 -0.531 6.396) 6.456 5.754 ( -0.509 5.790 -5.717) 8.153 5.901 ( -0.444 -2.479 1.492) 2.927 5.933 ( 1.516 -1.566 -3.903) 4.471 6.032 ( 0.428 -0.628 -0.691) 1.028 6.216 ( -2.341 1.432 2.515) 3.722 6.277 ( -1.982 -1.259 3.401) 4.133 6.305 ( -3.333 0.288 -0.615) 3.401 6.381 ( -1.651 -3.914 -0.470) 4.274 6.545 ( -1.155 3.539 -1.922) 4.190 6.588 ( -1.393 -0.371 -0.055) 1.442 6.721 ( 3.123 -0.882 4.498) 5.546 6.890 ( -3.250 -6.084 -3.998) 7.972 7.248 ( -0.002 -0.249 3.899) 3.907 7.354 ( -1.483 -0.757 0.667) 1.794 7.395 ( 0.517 1.130 -1.905) 2.274 7.505 ( 0.282 2.161 -0.100) 2.181 7.692 ( -1.878 3.559 -0.342) 4.039 7.804 ( -3.770 -2.453 1.155) 4.644 9.635 ( 0.425 0.350 -0.823) 0.990 9.647 ( 0.735 -0.192 0.630) 0.987 10.511 ( -3.753 0.657 -1.916) 4.265 10.528 ( -3.780 0.267 5.184) 6.421 10.881 ( 0.413 0.400 -0.533) 0.784 10.945 ( 0.269 -0.317 0.085) 0.424 11.118 ( -1.468 -0.636 -2.143) 2.675 11.241 ( -2.629 0.438 2.927) 3.959 11.272 ( 0.740 -0.081 -1.255) 1.459 11.611 ( -0.861 0.778 4.632) 4.776 11.718 ( 2.305 1.840 -3.169) 4.329 11.778 ( 2.090 -0.102 -0.618) 2.182 11.917 ( 3.820 1.338 -0.875) 4.141 11.982 ( 3.224 3.307 -0.480) 4.643 12.236 ( 1.306 0.657 1.450) 2.059 12.362 ( 0.037 -6.960 -2.911) 7.544 ======================= Grid point 10 (7/44) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 0.924 7.859 -0.556) 7.933 1.220 ( 8.026 7.792 3.057) 11.596 1.315 ( 4.502 7.360 -0.010) 8.628 1.449 ( 8.973 -7.143 -2.534) 11.745 1.578 ( 0.178 3.121 3.132) 4.425 1.733 ( 3.983 -2.228 -1.826) 4.916 1.891 ( 1.272 6.023 -0.780) 6.205 1.919 ( -1.665 2.808 -5.996) 6.827 2.033 ( -2.755 -1.039 -1.207) 3.182 2.076 ( 0.565 6.120 3.840) 7.247 2.143 ( 2.505 0.367 -1.174) 2.791 2.202 ( 2.209 8.391 9.681) 13.000 2.343 ( 0.001 -0.028 2.677) 2.677 2.411 ( 2.403 -0.750 -0.416) 2.552 2.548 ( -0.322 -1.271 -1.466) 1.967 2.597 ( 5.102 0.813 -0.983) 5.259 2.647 ( -2.794 2.305 -1.536) 3.934 2.704 ( -0.758 3.709 -0.642) 3.840 2.844 ( -0.338 0.445 -3.125) 3.175 2.894 ( -1.949 0.688 -0.634) 2.161 2.990 ( 0.599 2.271 0.614) 2.427 3.030 ( -4.790 -5.103 0.026) 6.999 3.050 ( 0.321 0.088 1.493) 1.530 3.273 ( -6.386 -1.737 -0.562) 6.642 3.316 ( 0.541 -4.937 -5.874) 7.692 3.365 ( 5.388 -5.910 -4.515) 9.184 3.425 ( -2.533 -2.554 -1.047) 3.747 3.466 ( 0.035 -0.843 -1.325) 1.571 3.581 ( -4.168 -3.751 7.131) 9.072 3.707 ( 0.209 -2.339 4.929) 5.460 3.755 ( -2.330 3.567 1.786) 4.620 3.817 ( -0.631 3.050 -1.740) 3.567 3.872 ( -4.160 1.240 1.351) 4.547 3.902 ( -2.755 -0.612 -1.589) 3.239 3.979 ( -0.585 0.869 5.078) 5.185 4.005 ( 0.780 -2.042 -1.899) 2.895 4.042 ( 0.898 3.702 -1.606) 4.134 4.251 ( 0.704 1.659 1.331) 2.240 4.311 ( 0.329 -4.671 0.424) 4.702 4.320 ( -2.381 -1.845 -1.415) 3.328 4.370 ( 1.849 -6.281 -2.304) 6.941 4.497 ( -2.957 0.591 3.424) 4.562 4.546 ( 2.381 2.858 -0.305) 3.733 4.615 ( 2.637 0.624 -2.965) 4.017 4.759 ( 1.373 -1.119 0.708) 1.907 4.852 ( -1.888 -3.102 -0.883) 3.737 4.871 ( -1.282 -4.219 0.137) 4.412 4.907 ( 0.205 -0.134 5.840) 5.845 5.059 ( 0.682 4.204 0.563) 4.296 5.120 ( 5.472 4.693 -5.021) 8.785 5.203 ( -0.356 2.108 0.892) 2.316 5.327 ( -0.207 -0.720 -4.189) 4.255 5.444 ( 2.078 -1.579 2.399) 3.544 5.449 ( 0.857 3.740 0.427) 3.861 5.561 ( 1.752 -3.089 0.365) 3.570 5.662 ( 4.043 5.251 -7.193) 9.780 5.683 ( 1.454 3.820 3.296) 5.250 5.907 ( -2.655 -0.026 1.189) 2.909 5.945 ( 0.367 -0.180 -0.357) 0.543 6.018 ( 0.114 -0.689 -1.544) 1.695 6.206 ( -3.141 -4.583 0.857) 5.622 6.249 ( -1.683 0.443 0.974) 1.995 6.323 ( 1.170 -2.057 3.964) 4.616 6.420 ( -0.779 -5.097 -0.499) 5.180 6.472 ( 0.726 4.676 -2.397) 5.305 6.606 ( -0.416 -4.515 -0.764) 4.598 6.771 ( 1.252 1.183 2.647) 3.158 6.897 ( -3.373 -4.358 -2.241) 5.950 7.261 ( -0.110 -0.603 1.408) 1.536 7.335 ( -0.635 1.479 0.174) 1.619 7.414 ( 0.704 -1.300 -0.293) 1.508 7.465 ( -1.168 1.093 0.469) 1.668 7.604 ( -2.437 3.712 0.325) 4.453 7.779 ( -4.451 -3.329 -1.269) 5.702 9.635 ( 0.730 0.456 -1.010) 1.327 9.665 ( 1.051 0.360 1.261) 1.680 10.453 ( -2.506 -1.169 -1.662) 3.226 10.497 ( -2.445 -0.230 2.587) 3.567 10.876 ( -0.131 0.377 0.023) 0.399 10.948 ( -0.271 -0.296 -0.733) 0.836 11.103 ( -1.240 -1.556 -1.363) 2.412 11.230 ( 0.165 0.451 2.875) 2.915 11.281 ( 1.206 0.203 -1.220) 1.727 11.594 ( -1.320 1.257 2.376) 2.995 11.719 ( 1.726 1.762 -1.061) 2.685 11.802 ( 1.644 0.771 -0.851) 2.005 11.945 ( 3.129 2.256 -0.642) 3.910 11.988 ( 2.954 3.291 -0.056) 4.423 12.230 ( -1.923 -0.816 -1.951) 2.859 12.429 ( -0.531 -4.191 1.783) 4.585 ======================= Grid point 11 (8/44) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( -5.152 5.806 -0.617) 7.787 1.116 ( -0.979 12.311 -6.297) 13.862 1.357 ( 4.944 6.040 4.069) 8.803 1.533 ( 1.122 7.455 4.367) 8.713 1.569 ( 1.220 4.118 1.176) 4.453 1.700 ( -1.445 2.760 -4.219) 5.245 1.774 ( -2.133 0.245 -2.221) 3.089 1.870 ( -1.989 7.080 -3.069) 7.969 1.951 ( -4.219 4.808 -1.092) 6.489 2.033 ( 0.774 -0.795 1.643) 1.982 2.109 ( -0.252 -0.930 3.181) 3.324 2.188 ( 2.610 4.031 1.152) 4.938 2.368 ( -5.752 8.261 4.030) 10.843 2.471 ( 5.919 -3.283 0.203) 6.771 2.519 ( 0.224 1.514 -2.004) 2.521 2.604 ( -0.505 -1.250 2.139) 2.528 2.624 ( 1.727 -0.222 0.158) 1.748 2.734 ( 0.829 -2.419 -3.950) 4.705 2.823 ( 1.510 0.574 3.551) 3.901 2.930 ( 3.929 -3.194 -0.848) 5.134 2.967 ( 0.129 0.912 -3.039) 3.176 3.052 ( 6.776 1.524 4.097) 8.064 3.118 ( -5.302 -1.071 -0.172) 5.411 3.161 ( 0.105 -6.568 -0.375) 6.579 3.302 ( -5.516 -2.664 0.540) 6.149 3.402 ( -0.497 -1.530 -7.456) 7.628 3.461 ( -1.691 -1.815 -3.001) 3.894 3.543 ( -0.978 -1.221 1.040) 1.879 3.555 ( -0.550 0.783 6.865) 6.932 3.690 ( -1.468 -4.333 2.800) 5.364 3.732 ( -3.866 0.407 -2.568) 4.659 3.816 ( -2.552 -4.418 -1.685) 5.373 3.851 ( 1.285 2.118 0.454) 2.519 3.889 ( 1.333 -5.036 0.991) 5.303 3.965 ( -1.405 1.353 3.730) 4.209 4.019 ( 0.174 -2.586 -2.861) 3.860 4.080 ( 2.565 -1.641 2.497) 3.938 4.243 ( -0.830 1.723 1.359) 2.346 4.285 ( -1.064 0.702 -1.182) 1.739 4.366 ( 0.577 -0.658 -0.599) 1.061 4.437 ( -1.512 2.369 -0.589) 2.872 4.451 ( -0.431 -3.831 0.793) 3.936 4.532 ( -0.230 2.320 0.966) 2.524 4.621 ( 2.093 0.991 -4.938) 5.454 4.783 ( -3.347 -0.206 -1.591) 3.712 4.832 ( 0.723 -1.703 1.217) 2.214 4.890 ( -0.698 -0.210 -0.679) 0.997 4.945 ( -2.577 2.186 -0.128) 3.382 5.037 ( 4.479 -0.957 5.197) 6.927 5.137 ( 4.213 5.319 -1.043) 6.865 5.185 ( 3.290 0.831 0.333) 3.410 5.348 ( 1.078 -0.181 -1.251) 1.662 5.364 ( -3.087 -0.627 0.411) 3.177 5.509 ( 0.619 -1.405 0.017) 1.535 5.575 ( -1.994 5.888 -0.966) 6.291 5.653 ( 4.912 6.100 -3.682) 8.654 5.671 ( 4.134 -1.152 1.862) 4.678 5.864 ( -1.669 -2.411 -1.249) 3.188 5.944 ( -1.756 1.896 2.870) 3.862 6.050 ( 3.278 0.586 -2.566) 4.204 6.192 ( -5.050 -3.643 -0.366) 6.238 6.280 ( -0.512 -5.814 0.610) 5.868 6.372 ( 1.964 0.697 1.523) 2.581 6.425 ( 2.952 5.439 -1.124) 6.290 6.509 ( 3.012 -4.666 1.205) 5.683 6.673 ( 0.573 -4.334 -1.677) 4.682 6.746 ( -0.718 3.786 0.309) 3.866 6.897 ( -3.974 -5.780 0.849) 7.065 7.275 ( -0.222 -1.411 0.317) 1.463 7.310 ( 0.369 2.193 0.402) 2.260 7.388 ( -1.674 0.341 -0.330) 1.740 7.492 ( 0.593 -0.761 0.028) 0.965 7.532 ( -2.141 -0.282 2.097) 3.010 7.744 ( -5.402 -4.445 -2.993) 7.609 9.636 ( 0.540 0.339 -1.099) 1.271 9.681 ( 1.424 1.000 1.700) 2.433 10.447 ( -1.682 -2.484 -1.897) 3.549 10.481 ( -1.418 -1.939 1.368) 2.764 10.870 ( -0.211 0.255 0.656) 0.734 10.942 ( -0.516 -0.425 -1.007) 1.209 11.110 ( -0.696 -2.005 -0.237) 2.136 11.235 ( 0.040 0.676 0.525) 0.857 11.310 ( 3.205 -0.170 -0.031) 3.209 11.555 ( -2.238 1.573 1.871) 3.314 11.708 ( 0.638 2.506 -0.260) 2.599 11.799 ( 0.879 1.934 -1.060) 2.374 11.948 ( 1.445 3.396 1.104) 3.852 11.977 ( 1.846 3.348 -0.118) 3.825 12.184 ( -3.370 -0.580 -5.057) 6.104 12.492 ( 0.676 -3.461 4.017) 5.345 ======================= Grid point 12 (9/44) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( -9.702 5.997 -1.532) 11.508 0.897 ( -1.138 11.951 -6.151) 13.489 1.184 ( -4.231 10.357 -4.188) 11.946 1.383 ( -6.140 11.341 0.505) 12.907 1.557 ( -2.164 6.959 -1.925) 7.538 1.574 ( -0.965 11.664 6.080) 13.189 1.699 ( -0.941 5.130 -5.648) 7.688 1.786 ( -7.572 4.199 5.136) 10.067 1.841 ( 4.850 -1.419 3.702) 6.264 1.921 ( -6.726 10.770 -2.139) 12.876 2.108 ( 1.600 -4.271 2.323) 5.119 2.283 ( 6.216 -3.605 0.590) 7.209 2.309 ( 4.693 -1.831 0.754) 5.094 2.473 ( -3.739 -2.971 0.202) 4.780 2.567 ( 1.558 2.011 1.559) 2.984 2.652 ( -0.819 -2.382 2.044) 3.244 2.687 ( 1.544 -4.270 -0.485) 4.566 2.749 ( 0.626 -4.750 -2.417) 5.366 2.881 ( 3.422 0.631 3.265) 4.772 2.929 ( 2.311 2.360 -0.812) 3.401 3.067 ( -2.963 3.879 2.666) 5.562 3.093 ( 4.544 -5.351 -5.743) 9.070 3.192 ( 4.735 -7.254 1.046) 8.725 3.277 ( 6.689 -1.147 5.346) 8.640 3.303 ( -4.625 -2.664 -4.177) 6.778 3.338 ( -1.250 -2.071 -0.242) 2.432 3.427 ( -1.782 0.748 0.543) 2.007 3.526 ( 0.749 0.382 -0.398) 0.930 3.558 ( 2.236 1.245 3.498) 4.335 3.672 ( -4.179 -0.387 -8.594) 9.564 3.748 ( -3.559 -1.106 1.775) 4.128 3.812 ( -1.134 -5.146 0.972) 5.358 3.840 ( -0.105 -2.966 -3.285) 4.427 3.944 ( -1.425 -4.184 0.196) 4.425 3.968 ( -1.017 0.939 1.730) 2.216 4.098 ( 3.242 -1.925 1.341) 4.002 4.150 ( -2.113 -5.835 3.825) 7.290 4.213 ( -0.220 -0.541 0.307) 0.660 4.268 ( 1.684 3.351 -0.113) 3.752 4.331 ( 0.285 4.189 -1.940) 4.625 4.373 ( -3.008 0.517 -1.811) 3.549 4.419 ( -2.999 2.972 0.156) 4.226 4.533 ( -0.722 -1.192 3.321) 3.602 4.616 ( -0.402 -0.289 -3.014) 3.054 4.721 ( -3.228 -0.451 -0.394) 3.283 4.856 ( 0.103 0.156 -3.302) 3.308 4.870 ( 0.474 4.310 -1.971) 4.763 4.888 ( -0.754 -1.507 5.327) 5.587 5.087 ( -0.820 5.095 0.107) 5.162 5.148 ( 5.170 -0.709 -0.962) 5.307 5.239 ( -1.445 4.342 1.463) 4.804 5.316 ( 5.536 -1.935 2.586) 6.409 5.417 ( -1.459 2.450 -0.189) 2.858 5.498 ( 1.199 -4.533 1.524) 4.930 5.513 ( 0.250 1.670 -1.284) 2.122 5.610 ( 4.536 8.250 -5.890) 11.105 5.763 ( 2.488 -1.870 8.259) 8.827 5.845 ( -4.907 0.939 -0.118) 4.997 5.938 ( 0.470 -5.598 -4.631) 7.281 6.041 ( 2.460 6.539 0.276) 6.992 6.178 ( -3.496 -5.405 -2.314) 6.841 6.358 ( 0.740 2.134 0.594) 2.336 6.370 ( 1.834 -2.825 -2.650) 4.286 6.405 ( 2.135 4.602 1.883) 5.411 6.615 ( 2.838 -1.400 2.384) 3.962 6.667 ( -0.399 5.040 -0.709) 5.105 6.704 ( 0.501 -0.873 -3.046) 3.208 6.958 ( -3.133 -9.584 3.114) 10.553 7.271 ( -0.547 2.629 -0.117) 2.688 7.301 ( 0.536 -1.484 -1.354) 2.079 7.378 ( -0.676 -0.845 -0.023) 1.083 7.485 ( 1.522 -0.126 1.142) 1.907 7.580 ( -0.763 -5.107 1.870) 5.491 7.707 ( -5.552 -5.145 -4.363) 8.737 9.636 ( 0.267 -0.032 -0.683) 0.734 9.697 ( 1.583 1.250 1.587) 2.566 10.419 ( -2.926 -1.374 -4.514) 5.552 10.537 ( 0.337 -5.038 2.431) 5.604 10.867 ( -0.027 0.314 0.664) 0.735 10.939 ( -0.262 -0.578 -0.422) 0.762 11.130 ( -0.214 -1.800 0.322) 1.841 11.219 ( -0.684 0.524 -0.523) 1.008 11.380 ( 3.834 -1.188 0.079) 4.015 11.498 ( -2.822 1.911 2.029) 3.966 11.665 ( -0.541 3.494 -0.133) 3.539 11.778 ( 1.088 2.089 -1.315) 2.698 11.901 ( -0.724 3.664 -0.114) 3.737 11.967 ( 1.246 3.008 3.811) 5.012 12.095 ( -3.869 1.476 -6.885) 8.034 12.582 ( 2.431 -3.484 4.386) 6.107 ======================= Grid point 13 (10/44) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.448 ( 0.000 14.885 -0.000) 14.885 0.656 ( 0.000 20.208 -0.000) 20.208 1.071 ( -0.000 -0.578 0.000) 0.578 1.080 ( 0.000 35.423 -0.000) 35.423 1.194 ( 0.000 6.869 -0.000) 6.869 1.598 ( 0.000 3.846 -0.000) 3.846 1.611 ( 0.000 0.001 -0.000) 0.001 1.661 ( 0.000 2.733 -0.000) 2.733 1.802 ( -0.000 -0.119 0.000) 0.119 1.941 ( -0.000 -1.674 0.000) 1.674 2.210 ( -0.000 -3.195 0.000) 3.195 2.380 ( -0.000 -2.685 0.000) 2.685 2.434 ( -0.000 -9.747 0.000) 9.747 2.520 ( -0.000 -7.117 0.000) 7.117 2.521 ( 0.000 4.683 -0.000) 4.683 2.671 ( -0.000 -1.665 0.000) 1.665 2.690 ( 0.000 1.237 -0.000) 1.237 2.848 ( 0.000 7.297 -0.000) 7.297 2.881 ( -0.000 -8.519 0.000) 8.519 2.995 ( -0.000 -8.791 0.000) 8.791 3.028 ( 0.000 4.669 -0.000) 4.669 3.137 ( 0.000 0.282 -0.000) 0.282 3.213 ( -0.000 -0.256 0.000) 0.256 3.343 ( -0.000 -3.146 0.000) 3.146 3.344 ( -0.000 -2.631 0.000) 2.631 3.409 ( 0.000 4.311 -0.000) 4.311 3.410 ( -0.000 -2.972 0.000) 2.972 3.581 ( -0.000 -6.319 0.000) 6.319 3.589 ( -0.000 -0.419 0.000) 0.419 3.624 ( -0.000 -1.543 0.000) 1.543 3.715 ( -0.000 -1.007 0.000) 1.007 3.831 ( 0.000 2.602 -0.000) 2.602 3.880 ( -0.000 -3.601 0.000) 3.601 3.917 ( 0.000 1.650 -0.000) 1.650 4.011 ( -0.000 -1.810 0.000) 1.810 4.125 ( 0.000 1.324 -0.000) 1.324 4.166 ( 0.000 6.368 -0.000) 6.368 4.190 ( -0.000 -1.598 0.000) 1.598 4.216 ( 0.000 3.704 -0.000) 3.704 4.314 ( 0.000 1.860 -0.000) 1.860 4.344 ( -0.000 -8.756 0.000) 8.756 4.418 ( -0.000 -2.995 0.000) 2.995 4.558 ( 0.000 2.626 -0.000) 2.626 4.596 ( -0.000 -6.402 0.000) 6.402 4.697 ( 0.000 0.203 -0.000) 0.203 4.800 ( 0.000 5.275 -0.000) 5.275 4.851 ( 0.000 2.713 -0.000) 2.713 4.894 ( -0.000 -0.369 0.000) 0.369 5.022 ( 0.000 2.652 -0.000) 2.652 5.127 ( 0.000 3.937 -0.000) 3.937 5.230 ( 0.000 0.367 -0.000) 0.367 5.371 ( 0.000 3.117 -0.000) 3.117 5.397 ( -0.000 -1.240 0.000) 1.240 5.478 ( 0.000 3.129 -0.000) 3.129 5.502 ( 0.000 6.496 -0.000) 6.496 5.639 ( -0.000 -7.869 0.000) 7.869 5.776 ( -0.000 -0.380 0.000) 0.380 5.838 ( 0.000 0.903 -0.000) 0.903 5.955 ( 0.000 7.662 -0.000) 7.662 6.015 ( -0.000 -6.717 0.000) 6.717 6.215 ( -0.000 -4.368 0.000) 4.368 6.293 ( 0.000 6.043 -0.000) 6.043 6.356 ( 0.000 3.653 -0.000) 3.653 6.442 ( -0.000 -2.853 0.000) 2.853 6.592 ( 0.000 4.366 -0.000) 4.366 6.663 ( -0.000 -0.428 0.000) 0.428 6.696 ( 0.000 1.724 -0.000) 1.724 7.075 ( -0.000 -8.494 0.000) 8.494 7.212 ( 0.000 3.738 -0.000) 3.738 7.343 ( -0.000 -3.382 0.000) 3.382 7.372 ( 0.000 0.115 -0.000) 0.115 7.538 ( -0.000 -2.549 0.000) 2.549 7.646 ( -0.000 -4.652 0.000) 4.652 7.697 ( -0.000 -3.810 0.000) 3.810 9.641 ( -0.000 -0.519 0.000) 0.519 9.703 ( 0.000 0.832 -0.000) 0.832 10.378 ( 0.000 0.053 -0.000) 0.053 10.620 ( -0.000 -4.925 0.000) 4.925 10.865 ( 0.000 0.129 -0.000) 0.129 10.943 ( -0.000 -0.321 0.000) 0.321 11.149 ( -0.000 -0.959 0.000) 0.959 11.205 ( 0.000 0.142 -0.000) 0.142 11.431 ( 0.000 0.710 -0.000) 0.710 11.452 ( -0.000 -0.616 0.000) 0.616 11.609 ( 0.000 3.247 -0.000) 3.247 11.771 ( 0.000 0.442 -0.000) 0.442 11.848 ( 0.000 1.852 -0.000) 1.852 11.962 ( 0.000 2.877 -0.000) 2.877 11.981 ( 0.000 4.489 -0.000) 4.489 12.680 ( -0.000 -3.996 0.000) 3.996 ======================= Grid point 16 (11/44) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.225 ( 5.582 -0.000 4.311) 7.052 1.276 ( 12.291 -0.000 0.571) 12.304 1.283 ( 13.989 -0.000 -2.974) 14.302 1.540 ( -0.004 0.000 4.296) 4.296 1.647 ( -0.248 0.000 -1.960) 1.976 1.724 ( 6.008 -0.000 -6.886) 9.139 1.895 ( 7.113 -0.000 3.495) 7.925 1.949 ( 10.033 -0.000 0.379) 10.040 2.093 ( -0.181 0.000 0.361) 0.404 2.167 ( 0.507 -0.000 1.430) 1.518 2.211 ( -1.541 0.000 -8.857) 8.990 2.275 ( 2.814 -0.000 11.320) 11.665 2.410 ( 4.620 -0.000 9.589) 10.644 2.440 ( -1.272 0.000 -2.228) 2.565 2.448 ( -3.553 0.000 -5.771) 6.776 2.642 ( -1.163 0.000 3.651) 3.832 2.718 ( -3.354 0.000 -2.679) 4.293 2.736 ( 1.773 -0.000 3.254) 3.706 2.835 ( 2.139 -0.000 -5.616) 6.010 2.852 ( -3.570 0.000 -5.081) 6.209 3.004 ( -8.732 0.000 -5.339) 10.235 3.032 ( -10.673 0.000 -2.907) 11.062 3.059 ( 6.139 -0.000 4.426) 7.568 3.154 ( -3.601 0.000 -3.733) 5.187 3.254 ( -0.289 0.000 -1.032) 1.072 3.278 ( -0.441 0.000 2.269) 2.311 3.370 ( 1.026 -0.000 -5.776) 5.866 3.461 ( -1.005 0.000 2.618) 2.804 3.516 ( -5.315 0.000 3.143) 6.175 3.686 ( 4.224 -0.000 8.523) 9.512 3.789 ( -3.193 0.000 -4.217) 5.289 3.855 ( -1.010 0.000 4.346) 4.461 3.887 ( 2.590 -0.000 -1.967) 3.252 3.961 ( 0.808 -0.000 -3.954) 4.035 3.968 ( -7.096 0.000 5.282) 8.845 4.076 ( -1.678 0.000 -4.540) 4.840 4.085 ( -0.750 0.000 0.087) 0.755 4.182 ( -3.486 0.000 -4.125) 5.401 4.188 ( 1.044 -0.000 3.981) 4.116 4.285 ( 0.139 -0.000 1.200) 1.208 4.293 ( 0.133 -0.000 -0.968) 0.977 4.519 ( -3.085 0.000 3.851) 4.935 4.535 ( 3.162 -0.000 8.054) 8.653 4.649 ( 0.692 -0.000 -5.146) 5.192 4.769 ( 1.757 -0.000 -1.458) 2.284 4.804 ( 3.995 -0.000 2.443) 4.683 4.817 ( -2.019 0.000 -2.608) 3.299 4.905 ( 1.645 -0.000 3.565) 3.926 5.116 ( -0.817 0.000 -0.452) 0.934 5.182 ( 0.547 -0.000 -4.553) 4.586 5.269 ( 5.535 -0.000 -3.349) 6.469 5.297 ( 3.377 -0.000 -4.614) 5.718 5.427 ( 3.106 -0.000 -0.390) 3.131 5.516 ( 2.214 -0.000 1.679) 2.779 5.603 ( 0.009 -0.000 6.818) 6.818 5.633 ( -0.105 0.000 2.384) 2.387 5.763 ( -0.951 0.000 -4.343) 4.446 5.863 ( 1.848 -0.000 -3.032) 3.551 5.947 ( 0.346 -0.000 1.163) 1.214 6.050 ( 0.469 -0.000 -0.926) 1.038 6.176 ( -3.360 0.000 -1.030) 3.514 6.217 ( -4.045 0.000 -2.821) 4.932 6.247 ( -1.990 0.000 3.822) 4.309 6.355 ( 0.335 -0.000 3.190) 3.207 6.546 ( -0.686 0.000 -2.093) 2.203 6.577 ( -0.326 0.000 0.060) 0.331 6.773 ( -2.124 0.000 -4.953) 5.389 6.782 ( 1.658 -0.000 4.465) 4.763 7.260 ( -1.223 0.000 4.619) 4.778 7.340 ( 0.353 -0.000 1.119) 1.173 7.401 ( 0.655 -0.000 -2.372) 2.461 7.502 ( -2.251 0.000 -0.677) 2.351 7.682 ( -3.118 0.000 -0.095) 3.119 7.699 ( -5.781 0.000 -0.450) 5.798 9.644 ( 0.837 -0.000 -1.367) 1.603 9.670 ( 1.434 -0.000 1.572) 2.127 10.437 ( -3.918 0.000 -2.134) 4.462 10.492 ( -3.385 0.000 3.840) 5.119 10.884 ( -0.207 0.000 -0.277) 0.346 10.942 ( -0.309 0.000 -0.723) 0.786 11.077 ( -1.544 0.000 -2.142) 2.640 11.236 ( -0.050 0.000 4.355) 4.356 11.287 ( 1.583 -0.000 -1.925) 2.492 11.616 ( -1.224 0.000 3.502) 3.710 11.745 ( 1.145 -0.000 -0.411) 1.216 11.817 ( 3.219 -0.000 -1.446) 3.529 11.993 ( 4.159 -0.000 -1.597) 4.455 12.048 ( 2.589 -0.000 -2.390) 3.524 12.255 ( 0.198 -0.000 -5.040) 5.044 12.304 ( -1.395 0.000 6.610) 6.755 ======================= Grid point 17 (12/44) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( -0.356 10.450 -0.420) 10.464 1.399 ( -0.620 1.246 -1.490) 2.039 1.488 ( 5.682 6.726 0.414) 8.815 1.556 ( 12.380 -1.225 3.014) 12.801 1.637 ( 2.629 -0.242 2.055) 3.345 1.804 ( 6.971 2.024 -2.760) 7.766 1.920 ( -1.654 9.716 -5.709) 11.390 2.014 ( 1.592 3.092 5.540) 6.542 2.033 ( 0.909 5.519 -0.180) 5.597 2.168 ( 3.017 1.120 -2.983) 4.388 2.212 ( 0.803 6.732 1.713) 6.993 2.302 ( -1.345 -4.614 -1.395) 5.005 2.403 ( 1.357 1.748 5.732) 6.144 2.452 ( 2.283 4.768 5.319) 7.499 2.523 ( -2.243 -4.339 1.113) 5.010 2.568 ( 0.417 2.570 -3.279) 4.187 2.696 ( -3.154 3.106 0.794) 4.497 2.709 ( -2.224 -3.434 -2.675) 4.888 2.810 ( 1.267 -1.799 -6.854) 7.199 2.850 ( -3.012 0.795 -0.118) 3.117 2.863 ( 0.530 -6.749 -2.565) 7.239 2.952 ( -3.665 -3.538 0.914) 5.176 3.089 ( -3.447 0.208 3.467) 4.894 3.189 ( 3.066 0.075 5.155) 5.998 3.238 ( -1.627 -1.374 -2.677) 3.420 3.310 ( -1.900 -5.950 -3.029) 6.942 3.378 ( 1.989 -1.352 -1.712) 2.952 3.433 ( -3.176 -1.511 -2.997) 4.621 3.480 ( -3.304 -3.353 2.180) 5.187 3.709 ( -3.161 -1.452 -2.221) 4.127 3.759 ( -1.608 5.977 1.025) 6.274 3.800 ( -4.566 2.782 4.389) 6.918 3.815 ( -2.190 0.387 -0.306) 2.245 3.937 ( 0.878 0.212 6.108) 6.175 3.999 ( 1.608 -0.906 -2.408) 3.034 4.005 ( -0.331 3.525 0.424) 3.566 4.104 ( 0.473 2.770 -1.662) 3.265 4.156 ( -2.276 -8.382 -0.690) 8.713 4.245 ( 0.013 -3.785 -1.036) 3.925 4.292 ( 1.995 -0.243 2.115) 2.918 4.351 ( 1.599 -2.622 2.582) 4.012 4.472 ( -3.631 -0.258 -0.501) 3.674 4.593 ( 0.760 1.101 2.733) 3.043 4.653 ( 2.251 0.056 -4.679) 5.192 4.758 ( -4.072 -1.724 -2.347) 5.006 4.794 ( 1.174 1.933 1.154) 2.539 4.879 ( 4.165 0.674 0.529) 4.253 4.954 ( 4.458 -1.203 2.589) 5.294 5.099 ( -0.530 2.426 1.004) 2.678 5.198 ( 2.433 -0.075 -3.732) 4.456 5.280 ( 1.755 3.406 -1.550) 4.133 5.321 ( 1.666 1.266 -1.065) 2.347 5.441 ( 0.199 1.079 -0.620) 1.260 5.533 ( 2.043 3.061 0.508) 3.715 5.580 ( -0.011 0.421 1.979) 2.023 5.710 ( 1.532 -3.021 -2.768) 4.374 5.749 ( 1.165 1.467 1.132) 2.188 5.879 ( 0.057 -1.455 -4.400) 4.634 5.941 ( 0.633 0.452 2.048) 2.190 6.008 ( -2.626 1.671 1.252) 3.355 6.107 ( -3.819 1.553 -0.557) 4.160 6.220 ( -0.188 -5.297 0.605) 5.335 6.297 ( 0.724 -6.120 1.926) 6.457 6.388 ( 2.404 -0.028 1.476) 2.822 6.546 ( 2.527 1.686 -2.329) 3.828 6.550 ( -0.813 -0.019 0.911) 1.222 6.767 ( -2.595 -4.454 -3.141) 6.036 6.800 ( -0.829 0.526 2.439) 2.630 7.250 ( -1.438 -0.326 2.171) 2.625 7.352 ( 1.087 0.939 0.132) 1.443 7.408 ( -0.050 -0.216 -1.330) 1.348 7.451 ( -1.956 0.115 -0.087) 1.961 7.588 ( -4.706 1.556 0.245) 4.962 7.640 ( -5.676 -2.310 -0.658) 6.164 9.648 ( 0.713 0.389 -1.227) 1.472 9.699 ( 1.589 0.298 1.568) 2.252 10.387 ( -2.472 -1.292 -0.767) 2.893 10.455 ( -2.831 -0.366 1.155) 3.079 10.877 ( -0.290 0.197 0.683) 0.768 10.930 ( -0.902 -0.317 -1.038) 1.411 11.058 ( -0.964 -1.237 -1.485) 2.160 11.258 ( 0.480 0.590 3.364) 3.449 11.310 ( 2.662 0.138 -1.429) 3.025 11.602 ( -0.915 1.180 1.462) 2.090 11.758 ( 1.045 0.903 0.668) 1.534 11.856 ( 3.352 1.658 -1.539) 4.044 12.021 ( 2.367 1.775 -1.514) 3.324 12.071 ( 2.467 1.088 -2.337) 3.568 12.193 ( -2.373 3.492 -0.200) 4.227 12.356 ( -1.302 -5.884 2.956) 6.713 ======================= Grid point 18 (13/44) ======================= q-point: (-0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( -3.215 14.540 -0.828) 14.914 1.250 ( -1.861 10.403 -3.500) 11.132 1.451 ( -1.881 5.700 -0.272) 6.009 1.692 ( 3.070 5.660 0.691) 6.476 1.726 ( 6.018 7.553 -1.009) 9.710 1.772 ( 0.650 6.653 -0.579) 6.709 1.799 ( 5.385 4.325 4.565) 8.279 1.909 ( -3.744 7.500 -2.893) 8.868 2.004 ( -2.125 8.669 1.973) 9.141 2.088 ( 2.503 2.851 3.961) 5.485 2.142 ( -0.025 4.083 0.592) 4.125 2.307 ( -2.662 5.872 -3.297) 7.242 2.356 ( -0.840 3.410 3.709) 5.108 2.432 ( 2.874 -5.240 -4.669) 7.584 2.572 ( -3.530 0.458 -0.239) 3.568 2.602 ( 0.140 -5.013 2.631) 5.663 2.647 ( 2.664 -0.137 5.434) 6.053 2.722 ( 1.582 4.354 -6.173) 7.718 2.833 ( 3.487 -3.627 -1.607) 5.282 2.932 ( -0.032 -3.452 0.140) 3.455 2.941 ( 1.792 -5.275 -2.570) 6.136 2.996 ( -2.107 -7.571 3.036) 8.424 3.081 ( 0.390 -3.983 0.965) 4.116 3.177 ( 2.079 -1.476 2.713) 3.723 3.254 ( -3.348 2.778 2.936) 5.248 3.321 ( 2.370 -2.114 -5.544) 6.389 3.388 ( -3.060 -2.339 -3.629) 5.292 3.477 ( -1.140 -8.080 0.097) 8.160 3.532 ( -1.383 -5.965 3.616) 7.112 3.608 ( -4.164 2.269 -2.123) 5.196 3.676 ( -2.258 -2.441 -3.065) 4.522 3.692 ( -3.496 2.352 3.423) 5.429 3.875 ( 0.541 -1.059 2.828) 3.068 3.899 ( -1.324 5.298 -2.463) 5.991 3.980 ( -1.395 -0.502 0.259) 1.505 4.019 ( 3.167 -0.699 4.117) 5.241 4.108 ( 1.436 0.332 0.988) 1.774 4.177 ( -1.573 -0.994 -0.945) 2.087 4.296 ( -1.261 -4.659 -1.581) 5.079 4.338 ( -0.423 -1.599 -0.680) 1.789 4.420 ( -1.904 -0.778 -1.651) 2.637 4.428 ( 3.351 -0.580 2.549) 4.250 4.570 ( -0.109 3.309 -0.521) 3.352 4.660 ( 1.691 1.113 -2.806) 3.460 4.688 ( -5.469 -0.978 -1.530) 5.762 4.810 ( -0.801 -1.939 3.102) 3.745 4.902 ( 1.107 2.595 -0.388) 2.848 5.006 ( 3.477 5.343 -1.036) 6.458 5.098 ( 2.440 -0.837 0.700) 2.673 5.216 ( -3.741 2.437 1.868) 4.840 5.276 ( 5.467 -5.026 0.802) 7.469 5.337 ( 4.378 3.376 0.651) 5.566 5.416 ( 1.322 3.949 -0.290) 4.175 5.509 ( -1.041 3.777 0.671) 3.974 5.623 ( -0.018 -2.445 -4.046) 4.728 5.648 ( -0.419 2.195 1.886) 2.924 5.760 ( 0.108 0.902 -4.927) 5.010 5.868 ( 2.325 4.887 0.106) 5.413 5.966 ( -1.380 2.174 2.340) 3.480 6.018 ( -5.938 -5.751 -0.305) 8.272 6.045 ( 1.613 -7.467 -0.697) 7.671 6.291 ( 3.037 1.546 2.208) 4.061 6.389 ( 0.990 -2.892 0.393) 3.082 6.479 ( 4.263 -6.046 0.221) 7.401 6.541 ( 2.962 2.174 -1.919) 4.145 6.595 ( -1.129 -5.291 2.433) 5.933 6.726 ( -5.642 -1.349 -1.236) 5.931 6.789 ( -0.635 0.273 -0.229) 0.728 7.253 ( -0.213 -0.972 0.561) 1.142 7.361 ( 1.483 0.121 -1.120) 1.862 7.371 ( -0.763 2.404 0.640) 2.602 7.465 ( -1.216 -3.339 0.029) 3.554 7.508 ( -2.104 1.307 0.414) 2.511 7.580 ( -5.523 -2.998 -0.751) 6.329 9.645 ( 0.290 0.609 -0.790) 1.039 9.722 ( 1.244 0.548 1.117) 1.759 10.383 ( -1.359 -2.023 -0.691) 2.534 10.430 ( -1.617 -1.718 0.418) 2.396 10.877 ( 0.116 0.290 1.002) 1.049 10.919 ( -0.639 -0.684 -0.688) 1.161 11.066 ( -0.555 -2.298 -0.682) 2.460 11.252 ( -0.061 1.544 0.476) 1.617 11.355 ( 2.533 -0.588 0.155) 2.605 11.568 ( -0.724 2.431 0.657) 2.620 11.752 ( 0.544 2.343 0.521) 2.461 11.858 ( 2.202 3.400 -1.363) 4.274 12.027 ( 1.421 2.315 2.433) 3.647 12.053 ( 0.842 4.803 -1.170) 5.015 12.107 ( -3.020 0.451 -3.313) 4.505 12.439 ( -0.148 -6.284 2.165) 6.648 ======================= Grid point 19 (14/44) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 0.000 11.378 -0.000) 11.378 1.063 ( 0.000 13.141 -0.000) 13.141 1.305 ( 0.000 11.588 -0.000) 11.588 1.545 ( 0.000 16.289 -0.000) 16.289 1.662 ( 0.000 3.167 -0.000) 3.167 1.664 ( 0.000 9.625 -0.000) 9.625 1.762 ( 0.000 6.819 -0.000) 6.819 1.801 ( 0.000 9.062 -0.000) 9.062 1.893 ( -0.000 -1.160 0.000) 1.160 2.066 ( 0.000 12.542 -0.000) 12.542 2.116 ( 0.000 1.682 -0.000) 1.682 2.245 ( -0.000 -6.428 0.000) 6.428 2.394 ( 0.000 0.637 -0.000) 0.637 2.398 ( 0.000 3.621 -0.000) 3.621 2.567 ( -0.000 -3.016 0.000) 3.016 2.622 ( 0.000 0.297 -0.000) 0.297 2.691 ( -0.000 -0.222 0.000) 0.222 2.705 ( -0.000 -1.578 0.000) 1.578 2.902 ( -0.000 -2.004 0.000) 2.004 2.944 ( -0.000 -3.214 0.000) 3.214 3.048 ( -0.000 -5.297 0.000) 5.297 3.103 ( 0.000 1.632 -0.000) 1.632 3.152 ( -0.000 -6.782 0.000) 6.782 3.194 ( -0.000 -5.162 0.000) 5.162 3.240 ( 0.000 0.377 -0.000) 0.377 3.370 ( -0.000 -2.153 0.000) 2.153 3.399 ( -0.000 -3.523 0.000) 3.523 3.523 ( -0.000 -6.947 0.000) 6.947 3.570 ( 0.000 2.745 -0.000) 2.745 3.615 ( -0.000 -5.299 0.000) 5.299 3.688 ( 0.000 1.499 -0.000) 1.499 3.692 ( -0.000 -5.251 0.000) 5.251 3.782 ( -0.000 -2.111 0.000) 2.111 3.906 ( 0.000 2.399 -0.000) 2.399 3.964 ( -0.000 -2.238 0.000) 2.238 4.123 ( -0.000 -2.787 0.000) 2.787 4.139 ( 0.000 0.171 -0.000) 0.171 4.141 ( -0.000 -1.038 0.000) 1.038 4.320 ( -0.000 -2.069 0.000) 2.069 4.330 ( -0.000 -0.781 0.000) 0.781 4.403 ( 0.000 2.325 -0.000) 2.325 4.442 ( 0.000 8.001 -0.000) 8.001 4.508 ( -0.000 -0.745 0.000) 0.745 4.644 ( 0.000 2.474 -0.000) 2.474 4.665 ( -0.000 -2.548 0.000) 2.548 4.831 ( -0.000 -1.995 0.000) 1.995 4.874 ( 0.000 1.442 -0.000) 1.442 4.967 ( 0.000 4.975 -0.000) 4.975 5.113 ( 0.000 2.527 -0.000) 2.527 5.186 ( -0.000 -1.922 0.000) 1.922 5.330 ( 0.000 7.999 -0.000) 7.999 5.352 ( 0.000 0.613 -0.000) 0.613 5.420 ( 0.000 1.118 -0.000) 1.118 5.453 ( -0.000 -4.989 0.000) 4.989 5.575 ( 0.000 4.798 -0.000) 4.798 5.713 ( 0.000 2.390 -0.000) 2.390 5.716 ( -0.000 -5.903 0.000) 5.903 5.838 ( 0.000 3.361 -0.000) 3.361 5.898 ( 0.000 2.135 -0.000) 2.135 6.056 ( -0.000 -6.436 0.000) 6.436 6.158 ( 0.000 0.149 -0.000) 0.149 6.300 ( -0.000 -2.728 0.000) 2.728 6.401 ( 0.000 1.547 -0.000) 1.547 6.506 ( 0.000 4.982 -0.000) 4.982 6.648 ( 0.000 0.271 -0.000) 0.271 6.652 ( -0.000 -5.459 0.000) 5.459 6.691 ( -0.000 -4.286 0.000) 4.286 6.786 ( -0.000 -5.442 0.000) 5.442 7.268 ( -0.000 -1.532 0.000) 1.532 7.325 ( 0.000 3.827 -0.000) 3.827 7.375 ( 0.000 0.048 -0.000) 0.048 7.479 ( -0.000 -2.317 0.000) 2.317 7.526 ( -0.000 -2.701 0.000) 2.701 7.569 ( -0.000 -4.485 0.000) 4.485 9.638 ( 0.000 0.373 -0.000) 0.373 9.727 ( 0.000 0.742 -0.000) 0.742 10.378 ( -0.000 -0.181 0.000) 0.181 10.471 ( -0.000 -4.920 0.000) 4.920 10.876 ( 0.000 0.449 -0.000) 0.449 10.924 ( -0.000 -0.892 0.000) 0.892 11.095 ( -0.000 -2.660 0.000) 2.660 11.229 ( 0.000 1.575 -0.000) 1.575 11.392 ( -0.000 -1.310 0.000) 1.310 11.522 ( 0.000 3.200 -0.000) 3.200 11.714 ( 0.000 3.721 -0.000) 3.721 11.827 ( 0.000 3.252 -0.000) 3.252 11.962 ( 0.000 6.025 -0.000) 6.025 12.033 ( 0.000 2.224 -0.000) 2.224 12.058 ( 0.000 1.014 -0.000) 1.014 12.533 ( -0.000 -6.354 0.000) 6.354 ======================= Grid point 24 (15/44) ======================= q-point: ( 0.43 -0.57 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( -0.909 0.000 -0.027) 0.909 1.368 ( -1.956 0.000 -1.685) 2.582 1.517 ( -3.078 0.000 -4.084) 5.114 1.690 ( 8.681 -0.000 1.729) 8.851 1.801 ( 8.084 -0.000 6.312) 10.256 1.965 ( 10.706 -0.000 -1.457) 10.805 1.977 ( -0.697 0.000 -2.112) 2.224 2.098 ( 0.145 -0.000 1.744) 1.750 2.133 ( -1.981 0.000 -2.530) 3.213 2.160 ( -0.387 0.000 5.687) 5.700 2.225 ( 3.578 -0.000 -1.271) 3.797 2.309 ( -0.779 0.000 -2.243) 2.374 2.397 ( -5.305 0.000 4.011) 6.651 2.424 ( 0.792 -0.000 -2.481) 2.604 2.492 ( -5.462 0.000 -0.032) 5.463 2.578 ( -0.872 0.000 -2.950) 3.076 2.654 ( 1.952 -0.000 2.046) 2.827 2.693 ( -0.206 0.000 -0.380) 0.432 2.745 ( -1.326 0.000 -2.719) 3.025 2.802 ( 5.571 -0.000 0.440) 5.588 2.824 ( -2.243 0.000 0.330) 2.267 2.990 ( 3.041 -0.000 2.992) 4.266 3.072 ( -1.095 0.000 4.019) 4.165 3.147 ( -5.193 0.000 -4.916) 7.151 3.227 ( -0.699 0.000 -0.114) 0.709 3.273 ( 2.308 -0.000 1.990) 3.048 3.300 ( -6.213 0.000 -3.818) 7.292 3.391 ( 0.494 -0.000 3.665) 3.698 3.442 ( -0.446 0.000 -1.341) 1.413 3.634 ( -3.438 0.000 -1.361) 3.698 3.719 ( -4.393 0.000 -4.261) 6.120 3.800 ( 0.241 -0.000 2.121) 2.135 3.817 ( -2.292 0.000 0.894) 2.460 3.944 ( -2.633 0.000 0.865) 2.771 4.027 ( 3.400 -0.000 2.457) 4.195 4.044 ( -0.787 0.000 -2.960) 3.062 4.076 ( 2.984 -0.000 4.278) 5.216 4.130 ( 0.762 -0.000 -1.703) 1.866 4.225 ( 0.857 -0.000 -0.842) 1.202 4.296 ( -1.502 0.000 3.894) 4.174 4.383 ( -4.743 0.000 -3.625) 5.970 4.406 ( 4.600 -0.000 1.780) 4.932 4.624 ( 0.357 -0.000 0.823) 0.897 4.661 ( 0.622 -0.000 -0.467) 0.778 4.668 ( -3.726 0.000 -2.311) 4.384 4.812 ( -0.962 0.000 0.035) 0.962 4.972 ( 4.574 -0.000 -0.236) 4.580 5.044 ( 6.769 -0.000 -1.856) 7.019 5.138 ( 1.150 -0.000 8.241) 8.321 5.182 ( -1.665 0.000 -4.372) 4.678 5.315 ( 3.395 -0.000 0.006) 3.395 5.362 ( -0.626 0.000 -0.454) 0.773 5.481 ( 2.507 -0.000 -1.818) 3.097 5.506 ( -3.800 0.000 -4.374) 5.794 5.608 ( -4.054 0.000 4.554) 6.097 5.689 ( 5.654 -0.000 0.017) 5.654 5.770 ( 2.015 -0.000 -3.004) 3.617 5.851 ( -3.849 0.000 2.304) 4.486 5.926 ( -1.703 0.000 1.031) 1.991 6.047 ( 2.190 -0.000 -0.354) 2.218 6.122 ( -0.178 0.000 -2.132) 2.140 6.146 ( -0.235 0.000 0.958) 0.986 6.214 ( -1.798 0.000 -0.453) 1.854 6.445 ( 2.783 -0.000 1.807) 3.318 6.575 ( -0.750 0.000 -0.822) 1.112 6.579 ( 2.455 -0.000 2.902) 3.801 6.693 ( -0.873 0.000 -4.284) 4.372 6.788 ( -1.448 0.000 1.767) 2.284 7.240 ( 0.041 -0.000 0.872) 0.873 7.379 ( 0.435 -0.000 -1.155) 1.234 7.379 ( -2.659 0.000 -2.457) 3.620 7.423 ( 0.044 -0.000 1.604) 1.605 7.524 ( -2.772 0.000 0.856) 2.902 7.555 ( -4.460 0.000 0.155) 4.463 9.656 ( 0.398 -0.000 -0.790) 0.884 9.728 ( 1.069 -0.000 0.992) 1.458 10.345 ( -1.305 0.000 -0.188) 1.318 10.416 ( -1.866 0.000 0.104) 1.869 10.882 ( 0.125 -0.000 1.149) 1.156 10.909 ( -0.811 0.000 -0.621) 1.021 11.030 ( -0.622 0.000 -1.199) 1.351 11.278 ( 0.078 -0.000 1.542) 1.544 11.348 ( 2.194 -0.000 -0.505) 2.251 11.604 ( -0.375 0.000 0.440) 0.578 11.784 ( 0.887 -0.000 0.942) 1.294 11.924 ( 3.645 -0.000 -1.451) 3.923 12.035 ( -0.009 0.000 -2.971) 2.971 12.085 ( 0.312 -0.000 -0.173) 0.356 12.252 ( -3.033 0.000 2.611) 4.002 12.259 ( 1.014 -0.000 0.251) 1.044 ======================= Grid point 26 (16/44) ======================= q-point: (-0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( 0.000 13.598 -0.000) 13.598 1.320 ( 0.000 4.224 -0.000) 4.224 1.482 ( 0.000 1.212 -0.000) 1.212 1.804 ( -0.000 -0.382 0.000) 0.382 1.845 ( 0.000 7.547 -0.000) 7.547 1.856 ( 0.000 3.134 -0.000) 3.134 1.990 ( 0.000 13.520 -0.000) 13.520 1.993 ( 0.000 10.211 -0.000) 10.211 2.131 ( 0.000 6.509 -0.000) 6.509 2.178 ( 0.000 0.286 -0.000) 0.286 2.184 ( 0.000 4.936 -0.000) 4.936 2.260 ( -0.000 -3.971 0.000) 3.971 2.375 ( 0.000 5.330 -0.000) 5.330 2.422 ( -0.000 -3.556 0.000) 3.556 2.521 ( -0.000 -7.476 0.000) 7.476 2.532 ( -0.000 -0.240 0.000) 0.240 2.687 ( 0.000 1.276 -0.000) 1.276 2.734 ( -0.000 -4.086 0.000) 4.086 2.821 ( -0.000 -9.308 0.000) 9.308 2.841 ( -0.000 -4.565 0.000) 4.565 2.884 ( 0.000 4.865 -0.000) 4.865 2.979 ( -0.000 -4.391 0.000) 4.391 3.017 ( 0.000 0.219 -0.000) 0.219 3.175 ( -0.000 -4.499 0.000) 4.499 3.207 ( 0.000 2.000 -0.000) 2.000 3.284 ( -0.000 -5.089 0.000) 5.089 3.316 ( -0.000 -4.012 0.000) 4.012 3.422 ( -0.000 -0.856 0.000) 0.856 3.450 ( -0.000 -3.119 0.000) 3.119 3.575 ( 0.000 1.617 -0.000) 1.617 3.668 ( 0.000 0.747 -0.000) 0.747 3.723 ( 0.000 5.823 -0.000) 5.823 3.892 ( -0.000 -4.200 0.000) 4.200 3.900 ( 0.000 0.330 -0.000) 0.330 3.981 ( 0.000 5.350 -0.000) 5.350 4.048 ( -0.000 -0.102 0.000) 0.102 4.135 ( -0.000 -0.173 0.000) 0.173 4.194 ( 0.000 2.968 -0.000) 2.968 4.198 ( -0.000 -5.678 0.000) 5.678 4.311 ( -0.000 -0.650 0.000) 0.650 4.348 ( -0.000 -4.310 0.000) 4.310 4.467 ( -0.000 -1.729 0.000) 1.729 4.614 ( 0.000 2.505 -0.000) 2.505 4.625 ( 0.000 0.315 -0.000) 0.315 4.666 ( -0.000 -0.533 0.000) 0.533 4.799 ( 0.000 0.197 -0.000) 0.197 4.971 ( 0.000 4.638 -0.000) 4.638 5.094 ( -0.000 -0.113 0.000) 0.113 5.146 ( 0.000 0.673 -0.000) 0.673 5.195 ( 0.000 7.259 -0.000) 7.259 5.253 ( -0.000 -3.625 0.000) 3.625 5.433 ( -0.000 -2.591 0.000) 2.591 5.441 ( 0.000 2.925 -0.000) 2.925 5.543 ( -0.000 -4.706 0.000) 4.706 5.571 ( -0.000 -0.409 0.000) 0.409 5.677 ( 0.000 8.212 -0.000) 8.212 5.793 ( -0.000 -0.370 0.000) 0.370 5.881 ( -0.000 -6.322 0.000) 6.322 5.893 ( -0.000 -0.859 0.000) 0.859 6.019 ( 0.000 3.721 -0.000) 3.721 6.021 ( 0.000 6.666 -0.000) 6.666 6.264 ( -0.000 -10.079 0.000) 10.079 6.304 ( -0.000 -9.701 0.000) 9.701 6.491 ( -0.000 -2.002 0.000) 2.002 6.525 ( 0.000 2.898 -0.000) 2.898 6.606 ( 0.000 1.463 -0.000) 1.463 6.668 ( 0.000 0.350 -0.000) 0.350 6.789 ( -0.000 -0.488 0.000) 0.488 7.249 ( -0.000 -0.192 0.000) 0.192 7.343 ( -0.000 -0.624 0.000) 0.624 7.392 ( -0.000 -2.529 0.000) 2.529 7.431 ( 0.000 2.144 -0.000) 2.144 7.506 ( 0.000 0.210 -0.000) 0.210 7.508 ( -0.000 -0.566 0.000) 0.566 9.654 ( 0.000 0.509 -0.000) 0.509 9.739 ( 0.000 0.130 -0.000) 0.130 10.346 ( -0.000 -1.591 0.000) 1.591 10.402 ( -0.000 -0.379 0.000) 0.379 10.885 ( 0.000 0.202 -0.000) 0.202 10.904 ( -0.000 -0.474 0.000) 0.474 11.032 ( -0.000 -1.435 0.000) 1.435 11.273 ( 0.000 1.156 -0.000) 1.156 11.368 ( -0.000 -0.448 0.000) 0.448 11.592 ( 0.000 1.480 -0.000) 1.480 11.785 ( 0.000 1.292 -0.000) 1.292 11.926 ( 0.000 3.341 -0.000) 3.341 12.043 ( -0.000 -1.681 0.000) 1.681 12.078 ( 0.000 1.013 -0.000) 1.013 12.149 ( 0.000 6.994 -0.000) 6.994 12.348 ( -0.000 -6.881 0.000) 6.881 ======================= Grid point 51 (17/44) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( -7.019 0.000 22.736) 23.795 0.539 ( -7.630 0.000 23.327) 24.543 0.856 ( 10.014 -0.000 34.122) 35.561 0.990 ( 7.262 -0.000 -14.355) 16.087 1.038 ( 9.077 -0.000 -17.009) 19.279 1.250 ( -3.794 0.000 -2.725) 4.671 1.463 ( -4.982 0.000 -6.897) 8.508 1.670 ( -6.490 0.000 -20.663) 21.658 1.974 ( -5.135 0.000 12.344) 13.370 2.141 ( 2.035 -0.000 5.324) 5.699 2.237 ( 5.278 -0.000 2.497) 5.839 2.365 ( -0.095 0.000 0.389) 0.401 2.439 ( -3.286 0.000 -10.591) 11.089 2.501 ( -0.760 0.000 -8.081) 8.117 2.514 ( 2.095 -0.000 2.979) 3.642 2.605 ( -1.294 0.000 -5.109) 5.270 2.727 ( 2.873 -0.000 0.557) 2.926 2.741 ( -3.534 0.000 -1.381) 3.794 2.906 ( -6.819 0.000 6.426) 9.369 2.991 ( 5.298 -0.000 -1.072) 5.405 3.129 ( -2.659 0.000 5.437) 6.052 3.161 ( 4.230 -0.000 0.583) 4.270 3.205 ( -0.948 0.000 -2.877) 3.029 3.225 ( 1.290 -0.000 -0.283) 1.320 3.373 ( 1.520 -0.000 2.671) 3.073 3.420 ( 2.133 -0.000 0.733) 2.256 3.437 ( -2.754 0.000 -1.028) 2.940 3.490 ( -1.494 0.000 -5.248) 5.457 3.646 ( 2.023 -0.000 0.268) 2.040 3.679 ( 1.437 -0.000 -1.260) 1.911 3.702 ( -1.888 0.000 2.782) 3.362 3.768 ( -3.349 0.000 -2.034) 3.919 3.882 ( 5.250 -0.000 0.644) 5.289 3.891 ( -2.013 0.000 -0.014) 2.013 4.032 ( -0.657 0.000 2.649) 2.729 4.037 ( 3.435 -0.000 3.886) 5.187 4.136 ( -5.513 0.000 -0.464) 5.533 4.178 ( -3.491 0.000 -2.870) 4.519 4.257 ( 1.295 -0.000 2.125) 2.488 4.330 ( 3.917 -0.000 -0.327) 3.930 4.466 ( 5.842 -0.000 5.726) 8.180 4.509 ( -5.749 0.000 2.438) 6.244 4.586 ( -1.523 0.000 0.640) 1.652 4.682 ( -0.690 0.000 -2.199) 2.304 4.735 ( -7.101 0.000 2.356) 7.482 4.838 ( 8.111 -0.000 -3.911) 9.005 4.851 ( 1.067 -0.000 2.754) 2.953 4.925 ( -1.965 0.000 -8.113) 8.348 4.977 ( 3.184 -0.000 0.898) 3.309 5.012 ( -3.089 0.000 -2.195) 3.789 5.017 ( -0.184 0.000 4.351) 4.355 5.181 ( 1.318 -0.000 -8.691) 8.791 5.350 ( -2.601 0.000 4.225) 4.961 5.413 ( 1.872 -0.000 -0.560) 1.954 5.554 ( 0.011 -0.000 2.499) 2.499 5.626 ( 1.400 -0.000 -0.111) 1.405 5.776 ( 1.257 -0.000 1.037) 1.630 5.810 ( -1.056 0.000 -2.074) 2.328 5.973 ( -5.998 0.000 3.564) 6.977 6.062 ( 0.118 -0.000 0.545) 0.558 6.231 ( 1.858 -0.000 -1.867) 2.634 6.306 ( 3.135 -0.000 -5.157) 6.035 6.393 ( 0.547 -0.000 3.804) 3.843 6.479 ( -2.483 0.000 -2.229) 3.336 6.572 ( 3.447 -0.000 3.482) 4.899 6.627 ( -1.539 0.000 -1.567) 2.196 6.736 ( -2.043 0.000 4.298) 4.759 6.828 ( 1.472 -0.000 -3.032) 3.370 7.385 ( 0.080 -0.000 1.468) 1.470 7.423 ( -1.124 0.000 -1.571) 1.932 7.429 ( -2.001 0.000 2.608) 3.287 7.516 ( 2.801 -0.000 -4.769) 5.531 7.817 ( -6.735 0.000 5.424) 8.648 7.923 ( 16.149 -0.000 -3.418) 16.507 9.639 ( 0.103 -0.000 0.307) 0.324 9.647 ( -0.131 0.000 -0.326) 0.352 10.701 ( -6.846 0.000 0.629) 6.875 10.715 ( 17.923 -0.000 -0.475) 17.930 10.958 ( -1.696 0.000 1.292) 2.132 10.997 ( 11.756 -0.000 -1.865) 11.903 11.177 ( 1.447 -0.000 1.230) 1.899 11.199 ( -0.332 0.000 -0.568) 0.658 11.503 ( -0.396 0.000 1.073) 1.143 11.537 ( -0.093 0.000 -1.710) 1.712 11.789 ( -12.775 0.000 2.449) 13.008 11.807 ( -0.044 0.000 0.546) 0.548 11.828 ( -7.252 0.000 -0.866) 7.304 11.849 ( 7.450 -0.000 -1.971) 7.706 11.926 ( -13.054 0.000 1.359) 13.124 11.954 ( 2.863 -0.000 -0.963) 3.021 ======================= Grid point 52 (18/44) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( 12.682 -8.087 10.424) 18.300 0.735 ( 4.997 -9.881 17.311) 20.550 1.000 ( 9.755 7.496 -16.592) 20.655 1.032 ( -3.941 -3.245 -22.670) 23.238 1.268 ( 11.996 -4.701 10.066) 16.350 1.388 ( 14.171 -8.677 7.241) 18.125 1.515 ( 6.852 -5.594 5.857) 10.609 1.699 ( 9.043 -6.591 -10.843) 15.582 1.940 ( -3.286 0.691 10.854) 11.361 2.173 ( 5.477 5.879 5.740) 9.875 2.218 ( -2.792 9.157 -1.665) 9.717 2.326 ( -2.848 1.730 -6.523) 7.324 2.393 ( 0.537 -3.100 3.186) 4.477 2.420 ( -1.934 3.062 -3.298) 4.898 2.534 ( -1.381 -0.994 -1.930) 2.573 2.563 ( -0.904 -2.326 -2.666) 3.652 2.651 ( -3.783 1.019 -2.159) 4.474 2.742 ( 0.171 1.927 -1.708) 2.581 2.860 ( -5.688 -4.240 4.502) 8.402 2.999 ( -0.056 9.254 -0.322) 9.259 3.079 ( -3.005 1.078 -0.651) 3.258 3.105 ( -4.948 2.365 -3.491) 6.501 3.169 ( -1.179 -0.924 -0.616) 1.619 3.280 ( 3.636 1.988 1.205) 4.315 3.362 ( 0.949 2.325 -0.233) 2.522 3.398 ( -4.279 1.702 -4.265) 6.277 3.448 ( 0.295 0.284 -0.083) 0.417 3.515 ( 2.511 -6.581 1.426) 7.187 3.629 ( -2.548 1.939 2.106) 3.832 3.718 ( 1.999 -0.304 4.142) 4.609 3.773 ( 1.271 -3.902 1.013) 4.226 3.797 ( -3.589 -0.206 -0.442) 3.622 3.805 ( 2.565 -3.296 -1.175) 4.339 3.942 ( 0.862 -4.163 -0.836) 4.333 4.021 ( -1.393 -0.128 -0.928) 1.679 4.086 ( 3.413 -0.894 3.340) 4.858 4.123 ( -1.905 -0.820 -0.622) 2.166 4.162 ( -1.277 -1.389 2.434) 3.080 4.285 ( -3.650 2.865 -5.420) 7.135 4.315 ( 2.494 -3.127 0.560) 4.039 4.383 ( -2.845 3.298 -4.915) 6.567 4.507 ( 0.455 1.867 7.360) 7.606 4.591 ( 0.262 6.096 6.270) 8.749 4.690 ( 1.965 1.021 1.599) 2.732 4.757 ( 3.489 5.352 -5.264) 8.278 4.833 ( 6.663 2.644 -1.426) 7.309 4.869 ( -0.504 -0.783 -2.160) 2.352 4.917 ( 3.730 0.493 1.987) 4.254 4.987 ( -0.652 -2.318 3.134) 3.952 5.049 ( -4.676 -5.516 -1.416) 7.369 5.121 ( 5.060 -3.235 -2.930) 6.682 5.182 ( 1.140 -5.566 -4.324) 7.140 5.345 ( -2.763 -3.321 1.677) 4.634 5.432 ( -2.791 -4.829 0.986) 5.664 5.552 ( -0.978 2.877 2.672) 4.046 5.624 ( -2.940 -0.041 -4.961) 5.767 5.797 ( 2.095 0.804 -0.348) 2.271 5.825 ( 5.282 1.175 -0.475) 5.432 5.889 ( -3.366 1.777 7.617) 8.515 6.063 ( -2.426 -2.384 -1.253) 3.625 6.255 ( 0.976 -0.567 -1.103) 1.578 6.327 ( -0.177 -3.142 -4.375) 5.389 6.394 ( -2.793 1.710 -1.646) 3.666 6.406 ( 0.452 2.971 3.298) 4.462 6.609 ( -2.670 -2.783 -1.033) 3.993 6.640 ( -0.102 -1.250 2.373) 2.684 6.733 ( -0.142 -1.158 5.819) 5.935 6.845 ( 0.447 -1.671 -6.120) 6.359 7.372 ( -2.584 -0.361 3.504) 4.369 7.376 ( -0.420 2.097 0.180) 2.146 7.417 ( -0.559 0.494 -0.455) 0.874 7.483 ( -1.078 4.503 -2.367) 5.200 7.704 ( -3.069 3.685 0.140) 4.797 7.945 ( 0.033 5.815 -2.460) 6.314 9.634 ( -0.801 0.063 -0.334) 0.870 9.647 ( 0.037 -0.495 0.408) 0.642 10.562 ( -5.396 2.439 -4.358) 7.353 10.807 ( 3.440 5.245 -0.976) 6.348 10.932 ( -2.137 2.750 0.149) 3.486 10.960 ( -4.401 6.910 2.727) 8.634 11.179 ( -1.601 4.831 4.142) 6.562 11.211 ( 1.589 0.072 -0.914) 1.835 11.384 ( 2.074 0.085 -2.867) 3.539 11.446 ( -4.423 0.668 1.624) 4.759 11.657 ( 2.423 -0.686 3.286) 4.140 11.778 ( -1.614 -0.997 1.310) 2.306 11.854 ( 1.615 -0.913 0.739) 1.998 11.903 ( 5.645 4.816 -0.782) 7.461 12.063 ( -0.698 -13.945 -7.692) 15.941 12.242 ( 9.079 -9.441 4.081) 13.719 ======================= Grid point 53 (19/44) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( 7.980 2.768 -6.245) 10.505 0.986 ( 3.481 -6.118 -7.068) 9.975 1.035 ( 10.518 -0.089 -2.691) 10.857 1.148 ( 8.011 -13.964 4.508) 16.718 1.503 ( 7.372 0.424 3.191) 8.044 1.570 ( 6.352 -7.123 -5.595) 11.063 1.835 ( 4.421 -5.628 6.197) 9.467 1.867 ( 1.578 -0.793 0.790) 1.935 1.935 ( 2.294 0.884 0.505) 2.510 2.043 ( 1.854 2.072 0.292) 2.796 2.194 ( -2.976 3.620 -4.459) 6.469 2.230 ( 4.708 9.699 14.246) 17.866 2.384 ( 3.045 4.533 0.781) 5.517 2.457 ( -1.595 -3.785 0.199) 4.112 2.513 ( -4.274 3.324 -1.573) 5.638 2.558 ( -1.026 -0.687 -2.858) 3.114 2.597 ( 2.412 -2.907 -0.863) 3.875 2.751 ( 1.390 -1.677 -0.258) 2.193 2.832 ( -4.125 0.445 2.053) 4.629 2.870 ( 1.373 0.415 -2.768) 3.118 2.958 ( -4.670 3.893 -1.213) 6.200 3.075 ( 1.175 -3.241 -1.648) 3.821 3.155 ( -0.610 0.170 -6.573) 6.603 3.204 ( -4.259 3.171 -0.486) 5.332 3.286 ( -5.089 2.848 2.004) 6.167 3.409 ( 4.658 0.676 1.266) 4.874 3.463 ( 1.329 -0.605 1.623) 2.183 3.541 ( -3.080 -0.472 0.507) 3.157 3.607 ( -2.223 -1.490 -0.309) 2.694 3.708 ( -0.099 3.231 -0.624) 3.292 3.769 ( 1.577 -0.398 -0.133) 1.632 3.858 ( 0.110 0.074 1.642) 1.647 3.908 ( 4.897 1.908 0.743) 5.308 3.953 ( 0.456 -0.354 1.517) 1.623 4.040 ( -5.499 -3.851 0.437) 6.728 4.095 ( -4.348 -1.066 -0.351) 4.491 4.118 ( -1.154 1.592 0.761) 2.108 4.193 ( 4.842 -4.552 -4.566) 8.063 4.206 ( 1.219 1.872 -0.334) 2.259 4.322 ( 0.368 -1.359 -0.438) 1.475 4.400 ( 0.263 -3.432 0.652) 3.503 4.473 ( -3.844 4.241 2.778) 6.362 4.533 ( 0.444 1.452 2.438) 2.872 4.702 ( 0.383 2.795 0.963) 2.981 4.743 ( 4.637 0.483 -1.749) 4.979 4.835 ( 1.255 2.099 -1.582) 2.913 4.893 ( -1.757 1.691 -2.132) 3.239 4.963 ( 0.173 1.896 -0.308) 1.928 4.988 ( -0.761 -2.772 -0.247) 2.885 5.055 ( -1.514 -5.603 7.016) 9.105 5.210 ( 2.945 -4.890 -4.860) 7.497 5.325 ( 3.832 -5.057 -0.221) 6.349 5.342 ( -3.211 0.443 0.802) 3.339 5.463 ( -1.623 -3.690 1.302) 4.236 5.499 ( -0.472 0.426 -0.659) 0.916 5.538 ( -1.965 2.474 -1.188) 3.375 5.780 ( -0.453 6.752 6.930) 9.686 5.825 ( 1.877 0.047 -3.854) 4.287 5.940 ( 0.894 -1.484 -0.506) 1.805 6.054 ( -1.628 -2.420 -1.321) 3.202 6.240 ( -0.375 2.626 -1.431) 3.014 6.333 ( -0.435 -2.506 -2.331) 3.450 6.373 ( -1.153 0.895 2.287) 2.713 6.386 ( -0.387 -2.156 -0.459) 2.238 6.576 ( -3.585 -0.106 1.338) 3.829 6.627 ( -3.546 -1.540 -0.980) 3.989 6.798 ( 1.617 -1.703 5.547) 6.024 6.851 ( 0.715 -1.955 -6.210) 6.549 7.327 ( -1.288 0.891 0.424) 1.622 7.353 ( -1.787 3.567 2.653) 4.791 7.405 ( 0.684 -0.432 0.454) 0.927 7.437 ( 2.494 1.376 -0.834) 2.968 7.631 ( 0.381 4.895 -0.516) 4.937 7.860 ( -1.520 2.548 -2.457) 3.852 9.619 ( -0.611 -0.016 -0.557) 0.827 9.662 ( 0.309 -0.571 1.139) 1.311 10.465 ( -1.239 1.301 -3.831) 4.231 10.682 ( -4.068 7.523 3.484) 9.235 10.870 ( -0.058 0.077 0.824) 0.830 10.938 ( -0.239 -0.297 -1.063) 1.129 11.144 ( -1.281 -0.136 1.743) 2.167 11.225 ( 1.066 0.736 -1.328) 1.855 11.356 ( -3.009 1.136 1.973) 3.773 11.438 ( 3.425 0.634 -3.997) 5.302 11.718 ( 2.153 -0.495 2.397) 3.260 11.797 ( 0.486 -1.702 1.891) 2.590 11.892 ( 0.116 -1.315 2.485) 2.814 11.923 ( 3.139 2.034 -0.636) 3.794 12.147 ( -0.084 -5.129 -9.246) 10.574 12.439 ( 3.281 -3.070 5.218) 6.886 ======================= Grid point 54 (20/44) ======================= q-point: ( 0.43 0.00 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( 3.637 2.764 -2.369) 5.146 1.063 ( 0.281 -0.316 -5.465) 5.482 1.155 ( 6.798 -1.572 2.119) 7.292 1.428 ( 4.229 -6.741 1.417) 8.083 1.608 ( 3.883 -1.496 3.400) 5.373 1.701 ( -4.396 3.302 -8.305) 9.960 1.742 ( 1.414 -5.974 0.979) 6.216 1.935 ( 0.007 -1.344 2.233) 2.606 2.011 ( 1.263 4.930 0.458) 5.109 2.074 ( 0.603 2.689 -1.877) 3.334 2.099 ( -1.248 -6.091 -5.162) 8.081 2.233 ( 3.495 8.269 7.382) 11.623 2.306 ( -4.353 5.444 3.374) 7.744 2.371 ( 2.428 1.105 -1.571) 3.096 2.539 ( -0.463 -4.862 0.794) 4.948 2.581 ( 1.748 2.827 -1.860) 3.809 2.615 ( 0.118 -1.207 3.934) 4.116 2.778 ( -2.359 -2.934 5.610) 6.756 2.837 ( 0.484 0.018 -4.739) 4.764 2.883 ( 0.991 1.932 2.905) 3.627 2.925 ( 0.424 -3.331 -2.975) 4.486 3.043 ( -3.563 5.848 0.248) 6.853 3.156 ( 1.640 -4.290 -2.318) 5.145 3.224 ( 0.705 -3.164 2.242) 3.941 3.262 ( 5.965 -2.595 -3.688) 7.478 3.427 ( -0.430 -0.726 -2.007) 2.178 3.460 ( -4.766 -0.571 -2.062) 5.225 3.549 ( -7.274 -2.094 2.837) 8.084 3.607 ( 9.245 2.447 0.911) 9.607 3.664 ( 1.893 3.525 -3.466) 5.294 3.757 ( 0.351 5.265 3.252) 6.198 3.798 ( -0.888 -2.771 -0.069) 2.910 3.920 ( -0.859 1.356 -1.376) 2.114 3.979 ( -2.563 2.034 -0.902) 3.394 3.993 ( 1.403 -1.230 -0.353) 1.899 4.041 ( -3.774 0.009 0.729) 3.844 4.069 ( -1.509 3.396 6.676) 7.641 4.239 ( 2.949 0.900 3.704) 4.820 4.307 ( 1.926 -4.776 -4.437) 6.797 4.373 ( -0.478 -0.676 0.904) 1.225 4.396 ( -0.587 -3.086 2.260) 3.870 4.459 ( -1.400 -0.866 -1.446) 2.191 4.503 ( 0.213 0.491 0.559) 0.774 4.637 ( -0.938 3.759 -2.844) 4.806 4.745 ( -2.502 2.561 -6.284) 7.233 4.784 ( -1.811 1.284 -2.307) 3.202 4.902 ( 3.169 -4.074 2.222) 5.620 4.988 ( 3.431 2.058 0.070) 4.002 5.028 ( 0.679 -1.813 3.933) 4.384 5.121 ( -1.025 -2.904 5.032) 5.900 5.224 ( -3.836 3.764 0.632) 5.411 5.290 ( 0.253 -2.718 -5.479) 6.122 5.382 ( -0.548 0.402 2.867) 2.947 5.453 ( 0.903 1.043 -4.006) 4.236 5.536 ( 1.707 -3.752 -1.487) 4.382 5.590 ( 1.125 -7.164 4.376) 8.469 5.702 ( -2.953 5.651 4.878) 8.029 5.827 ( 2.412 1.073 -6.728) 7.227 5.906 ( -1.137 3.026 -0.366) 3.253 6.054 ( -0.852 -0.774 -1.293) 1.731 6.214 ( 0.755 0.788 -1.524) 1.874 6.336 ( -3.105 -2.303 2.637) 4.680 6.391 ( -1.902 0.083 1.647) 2.517 6.401 ( 4.346 -0.477 -0.891) 4.462 6.523 ( -2.759 1.767 3.381) 4.708 6.606 ( -0.745 -2.836 -4.282) 5.190 6.824 ( -1.684 2.837 3.797) 5.030 6.881 ( 2.423 -3.213 -3.500) 5.333 7.310 ( -0.745 0.051 2.143) 2.269 7.323 ( 0.355 0.685 0.995) 1.259 7.403 ( 0.854 1.314 -0.843) 1.779 7.470 ( 0.365 -0.864 -1.195) 1.519 7.582 ( 1.043 2.886 2.192) 3.771 7.808 ( -1.238 0.428 -3.254) 3.508 9.612 ( -0.124 -0.094 -0.518) 0.541 9.675 ( 0.133 -0.100 1.053) 1.066 10.451 ( 0.837 -0.694 -1.258) 1.663 10.560 ( -2.711 3.658 1.143) 4.694 10.878 ( 0.336 -0.020 0.785) 0.854 10.931 ( -0.420 -0.218 -1.743) 1.806 11.146 ( -0.686 -1.294 1.742) 2.276 11.213 ( 0.642 1.743 -1.502) 2.389 11.322 ( -1.841 -0.087 3.211) 3.702 11.462 ( 2.839 0.452 -4.995) 5.764 11.753 ( 0.302 -0.428 1.959) 2.027 11.841 ( 1.221 -0.626 2.769) 3.091 11.907 ( -1.526 -1.092 2.354) 3.010 11.937 ( 1.004 0.681 0.027) 1.213 12.148 ( -0.136 -0.969 -8.049) 8.108 12.511 ( 1.262 -0.698 3.293) 3.595 ======================= Grid point 55 (21/44) ======================= q-point: (-0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( -4.574 1.644 -1.301) 5.032 0.999 ( -3.814 -3.663 -2.330) 5.779 1.249 ( -3.818 4.191 -2.341) 6.134 1.454 ( 2.068 1.383 0.791) 2.610 1.533 ( -1.437 0.227 -1.559) 2.132 1.697 ( -1.722 8.052 2.568) 8.625 1.817 ( -3.821 -0.042 -0.512) 3.856 1.826 ( -3.810 0.446 0.557) 3.876 1.991 ( -0.159 -5.595 1.639) 5.832 2.040 ( -1.512 3.260 -0.129) 3.596 2.113 ( 0.045 0.021 -3.207) 3.207 2.229 ( 1.421 -1.942 5.843) 6.319 2.334 ( 4.713 -1.665 -0.449) 5.019 2.457 ( 1.348 -4.746 -1.823) 5.260 2.501 ( -3.115 1.098 0.091) 3.304 2.575 ( 1.567 0.354 0.399) 1.656 2.683 ( 0.298 -1.271 3.568) 3.800 2.769 ( -1.422 -4.278 -3.320) 5.599 2.875 ( 1.471 1.358 0.555) 2.077 2.890 ( 2.323 -0.063 1.326) 2.676 2.927 ( -2.531 5.787 1.651) 6.528 2.964 ( 1.462 -3.538 -1.733) 4.202 3.154 ( 1.180 3.388 -0.942) 3.709 3.240 ( -4.829 -1.864 -3.262) 6.118 3.309 ( -5.037 3.225 0.407) 5.995 3.386 ( 2.441 -5.763 -2.943) 6.916 3.454 ( 2.711 -1.358 -1.648) 3.451 3.536 ( -2.006 -3.025 2.328) 4.312 3.632 ( 4.970 1.726 -4.318) 6.806 3.686 ( -0.535 5.653 4.477) 7.231 3.779 ( 0.891 1.009 -2.167) 2.551 3.841 ( -1.637 -3.777 0.938) 4.222 3.884 ( 2.134 -0.170 -1.614) 2.681 3.919 ( -2.099 -2.077 1.710) 3.413 3.976 ( -0.214 2.614 2.316) 3.499 4.035 ( -1.394 -2.757 1.492) 3.431 4.106 ( 7.204 0.875 3.876) 8.227 4.269 ( -2.518 4.636 -3.989) 6.614 4.287 ( -1.314 -0.550 0.112) 1.429 4.354 ( -1.022 -1.810 5.406) 5.791 4.409 ( -0.152 -0.479 -2.440) 2.492 4.495 ( -1.226 -0.422 1.202) 1.768 4.535 ( 3.985 1.111 -1.850) 4.532 4.597 ( -1.231 -4.299 -2.485) 5.115 4.690 ( 1.951 1.122 0.376) 2.282 4.752 ( 3.749 1.497 -3.663) 5.451 4.922 ( -3.486 3.228 1.539) 4.994 4.984 ( -3.741 -1.138 0.347) 3.926 5.051 ( 1.619 3.449 2.800) 4.728 5.143 ( -0.770 -1.699 0.450) 1.919 5.202 ( 1.467 -1.161 4.942) 5.285 5.284 ( 1.325 1.533 -5.989) 6.322 5.367 ( -1.998 -1.318 1.620) 2.890 5.467 ( 2.294 0.431 -2.018) 3.086 5.534 ( -4.500 3.604 -1.484) 5.953 5.605 ( -1.495 1.053 4.004) 4.402 5.734 ( 1.589 -6.279 1.222) 6.591 5.832 ( 3.278 -1.127 -6.031) 6.956 5.889 ( 1.127 -0.520 0.658) 1.405 6.039 ( -1.896 -0.661 -0.627) 2.104 6.208 ( 0.794 1.086 -1.717) 2.182 6.303 ( -2.265 2.855 3.066) 4.763 6.382 ( 1.481 1.765 2.315) 3.266 6.450 ( -0.378 1.488 -2.346) 2.804 6.494 ( 1.609 -1.022 3.921) 4.360 6.628 ( 0.658 -2.207 -4.297) 4.875 6.752 ( -1.984 4.492 4.095) 6.394 6.950 ( 2.755 -2.362 -3.487) 5.033 7.308 ( -0.778 0.837 2.288) 2.557 7.334 ( 0.445 -1.014 0.712) 1.317 7.399 ( -1.063 -1.286 -0.689) 1.805 7.456 ( 0.307 1.417 -0.668) 1.596 7.612 ( 0.940 -2.625 1.424) 3.131 7.775 ( -1.598 -0.653 -2.321) 2.893 9.613 ( 0.180 -0.162 -0.504) 0.559 9.680 ( 0.280 0.380 0.778) 0.910 10.447 ( -1.558 1.071 -1.138) 2.207 10.548 ( 2.303 -2.468 1.854) 3.851 10.885 ( 0.050 -0.014 0.983) 0.984 10.920 ( -0.176 -0.125 -1.707) 1.720 11.165 ( -0.448 -1.235 1.862) 2.278 11.198 ( 1.253 1.105 -1.818) 2.469 11.318 ( -0.982 -0.408 3.026) 3.207 11.474 ( 2.211 0.454 -5.310) 5.770 11.758 ( -1.242 -0.424 1.584) 2.057 11.847 ( -2.179 0.832 3.417) 4.137 11.905 ( -1.213 -0.725 0.360) 1.458 11.940 ( 0.576 0.994 2.310) 2.580 12.108 ( -1.352 0.672 -6.543) 6.715 12.545 ( 1.564 0.071 1.010) 1.863 ======================= Grid point 56 (22/44) ======================= q-point: (-0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( -11.828 3.783 2.656) 12.699 0.852 ( -14.734 5.869 -0.598) 15.871 1.090 ( -5.953 -2.404 -5.426) 8.405 1.356 ( -6.972 7.630 -6.628) 12.278 1.474 ( -4.587 9.426 -0.834) 10.516 1.578 ( -4.839 -0.731 -1.265) 5.055 1.712 ( -6.132 9.640 10.273) 15.364 1.815 ( 0.139 -7.400 2.590) 7.842 1.931 ( 0.278 3.068 4.156) 5.173 2.086 ( -0.827 -0.255 -3.443) 3.551 2.165 ( -2.283 -4.516 3.116) 5.943 2.226 ( -3.682 4.096 6.592) 8.590 2.370 ( 4.480 -7.472 3.849) 9.524 2.508 ( -0.094 -2.916 -2.708) 3.980 2.559 ( -3.808 -7.562 -4.834) 9.749 2.609 ( 2.939 1.425 -3.318) 4.656 2.650 ( 2.802 3.730 -3.058) 5.578 2.812 ( -1.029 4.535 -3.189) 5.639 2.833 ( 1.900 -5.100 -1.994) 5.796 2.920 ( 4.684 -3.311 -0.535) 5.761 2.997 ( 3.124 -3.672 -1.273) 4.986 3.031 ( 3.426 -0.683 -4.254) 5.505 3.109 ( -5.862 -1.700 -0.897) 6.169 3.194 ( 5.429 -0.340 -0.078) 5.440 3.269 ( 0.708 0.962 -0.438) 1.272 3.426 ( -0.498 1.233 -0.377) 1.382 3.485 ( -4.843 1.332 1.338) 5.198 3.543 ( 1.538 -2.606 0.141) 3.030 3.612 ( -1.026 -1.125 4.382) 4.638 3.696 ( -2.251 -0.897 2.087) 3.198 3.723 ( 5.514 2.215 -4.392) 7.389 3.867 ( -1.226 0.778 2.275) 2.699 3.896 ( -3.742 0.038 2.372) 4.431 3.950 ( 3.856 -1.993 1.200) 4.504 4.059 ( 0.511 -3.726 -1.983) 4.252 4.067 ( 1.000 4.573 0.559) 4.714 4.096 ( 0.848 0.923 0.151) 1.263 4.203 ( 2.308 1.549 -1.814) 3.319 4.226 ( -1.565 2.486 -1.659) 3.373 4.360 ( -2.894 2.439 -2.251) 4.403 4.394 ( -1.868 2.227 0.217) 2.915 4.502 ( 1.623 -5.007 8.407) 9.919 4.560 ( -0.833 -2.385 0.475) 2.571 4.639 ( 2.146 -1.496 -7.533) 7.975 4.752 ( 0.687 -2.317 3.813) 4.514 4.791 ( -2.640 1.364 -0.079) 2.972 4.874 ( 6.333 -0.186 -0.750) 6.379 4.935 ( -3.815 -3.506 1.791) 5.482 5.037 ( 2.529 4.237 2.378) 5.477 5.107 ( -5.457 3.397 -1.073) 6.517 5.199 ( 1.444 3.743 -4.182) 5.795 5.304 ( 5.008 0.998 1.582) 5.346 5.352 ( -5.316 1.572 -2.513) 6.086 5.404 ( 0.875 0.811 2.835) 3.076 5.519 ( 0.018 -2.009 -1.606) 2.572 5.588 ( 1.062 1.916 1.918) 2.912 5.782 ( 0.244 -0.871 -1.823) 2.035 5.897 ( -0.621 -1.890 -2.397) 3.115 5.954 ( 1.776 -5.998 1.245) 6.378 6.007 ( -2.102 0.369 -0.470) 2.186 6.197 ( 1.555 1.598 0.175) 2.237 6.250 ( -0.316 3.028 3.359) 4.533 6.365 ( 1.032 5.789 1.257) 6.013 6.427 ( -0.376 -3.305 -1.084) 3.498 6.559 ( 3.493 1.536 0.934) 3.928 6.648 ( 1.641 -0.397 -2.456) 2.981 6.692 ( -0.881 2.883 5.598) 6.358 6.974 ( 1.648 2.227 -6.594) 7.153 7.284 ( -1.135 1.568 4.168) 4.595 7.372 ( -0.112 -3.136 1.413) 3.442 7.402 ( -0.688 -2.387 -0.370) 2.512 7.452 ( 0.304 -0.405 -1.510) 1.592 7.663 ( -0.695 -3.356 -2.694) 4.359 7.771 ( -0.624 -2.359 2.993) 3.862 9.619 ( 0.524 -0.253 -0.384) 0.697 9.678 ( 0.292 0.893 0.091) 0.944 10.406 ( -1.237 0.531 0.161) 1.356 10.659 ( 2.426 -4.937 3.777) 6.673 10.888 ( -0.152 -0.248 0.535) 0.608 10.923 ( 1.085 -0.179 -0.751) 1.332 11.177 ( -0.371 -0.735 1.384) 1.610 11.210 ( 0.790 -1.285 -1.926) 2.446 11.326 ( 1.039 0.331 1.961) 2.244 11.481 ( 2.019 0.171 -4.771) 5.184 11.741 ( -1.921 -0.312 0.342) 1.976 11.803 ( -3.299 0.495 3.697) 4.980 11.878 ( -4.541 -1.992 0.810) 5.025 11.944 ( 1.997 3.680 2.717) 4.991 12.033 ( -3.095 1.455 -4.908) 5.982 12.562 ( 1.826 1.603 -2.871) 3.761 ======================= Grid point 57 (23/44) ======================= q-point: (-0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( -8.221 3.065 16.530) 18.714 0.598 ( -14.107 1.052 15.557) 21.027 0.973 ( -3.925 -0.005 -11.638) 12.282 1.118 ( -4.968 7.984 -9.426) 13.315 1.147 ( -15.680 19.877 13.887) 28.876 1.350 ( -6.707 2.860 -1.624) 7.470 1.609 ( -8.667 -4.306 -6.449) 11.629 1.914 ( -4.427 3.520 -9.502) 11.058 1.957 ( -1.989 -4.915 10.855) 12.080 2.076 ( -3.231 -2.228 13.036) 13.614 2.094 ( 5.737 -1.282 -3.715) 6.954 2.332 ( 4.839 -2.146 -1.654) 5.546 2.471 ( -0.565 0.575 -0.728) 1.087 2.530 ( -1.560 -0.734 -7.184) 7.388 2.555 ( 0.544 0.161 -7.220) 7.243 2.613 ( 3.813 -0.530 -0.854) 3.944 2.638 ( -0.778 -6.220 -5.913) 8.617 2.735 ( 1.235 2.078 -0.463) 2.461 2.904 ( 2.576 0.369 2.604) 3.681 3.012 ( -1.299 0.800 -2.637) 3.047 3.072 ( 4.693 -5.064 -2.968) 7.516 3.122 ( 2.033 -2.563 -1.030) 3.430 3.140 ( 3.400 -4.190 2.118) 5.797 3.237 ( -1.757 2.902 2.688) 4.328 3.323 ( 2.431 -0.621 -0.384) 2.538 3.393 ( 2.951 -6.465 -2.175) 7.432 3.445 ( 0.422 2.265 0.203) 2.312 3.536 ( -3.449 3.259 0.251) 4.752 3.639 ( 2.068 1.688 3.661) 4.531 3.707 ( 0.253 -1.954 0.516) 2.036 3.778 ( -2.649 3.572 3.194) 5.476 3.794 ( -0.758 2.582 0.281) 2.706 3.853 ( 0.812 -1.643 -0.722) 1.970 3.881 ( -3.381 6.251 -0.492) 7.124 4.023 ( -0.544 1.929 -0.786) 2.153 4.057 ( -1.262 -0.062 1.300) 1.813 4.168 ( 1.793 -0.779 3.218) 3.765 4.225 ( 5.676 1.917 0.309) 5.999 4.258 ( -3.251 1.224 1.456) 3.767 4.286 ( 3.745 -2.961 -7.387) 8.796 4.337 ( -0.176 -0.061 -1.936) 1.945 4.541 ( -1.380 1.460 -0.610) 2.099 4.622 ( -6.176 -6.853 5.780) 10.886 4.688 ( 5.071 -3.727 0.543) 6.317 4.748 ( 2.457 0.640 -0.160) 2.544 4.825 ( -8.013 -8.033 -2.054) 11.530 4.862 ( -5.804 -2.466 1.139) 6.408 4.927 ( -2.574 3.169 -0.087) 4.084 5.011 ( -0.617 -0.344 -2.920) 3.004 5.034 ( 2.719 5.293 0.810) 6.005 5.136 ( -0.829 6.330 -1.674) 6.600 5.209 ( -0.574 2.741 -7.576) 8.077 5.371 ( 2.025 1.933 0.995) 2.971 5.419 ( 2.101 5.794 1.497) 6.343 5.523 ( 0.445 -3.168 1.274) 3.443 5.614 ( 1.356 0.755 1.291) 2.018 5.774 ( -1.470 -0.637 0.172) 1.611 5.856 ( -3.570 0.799 -4.429) 5.745 5.983 ( -0.445 -1.865 3.636) 4.110 6.045 ( 2.574 -1.402 -3.242) 4.371 6.224 ( 2.315 2.069 1.708) 3.543 6.277 ( 0.708 -2.306 1.727) 2.967 6.317 ( 4.067 2.552 3.150) 5.742 6.474 ( -0.427 -3.139 -0.824) 3.274 6.561 ( 1.390 3.558 2.236) 4.427 6.657 ( 1.333 2.445 0.196) 2.791 6.712 ( 1.868 -0.297 4.784) 5.145 6.887 ( -0.650 5.512 -7.565) 9.382 7.307 ( 4.556 0.050 6.228) 7.717 7.410 ( -2.073 -4.170 2.088) 5.103 7.442 ( -1.134 -2.491 -0.049) 2.737 7.465 ( 3.303 -0.510 -3.528) 4.860 7.679 ( 2.267 -2.138 0.831) 3.225 7.830 ( -1.426 -3.395 6.255) 7.258 9.633 ( 0.899 -0.123 -0.175) 0.924 9.660 ( -0.411 1.252 -0.752) 1.517 10.432 ( 4.735 -1.397 6.602) 8.243 10.742 ( -2.254 -3.191 3.950) 5.555 10.904 ( 0.539 -1.350 1.644) 2.195 10.952 ( 1.334 -0.725 0.911) 1.770 11.180 ( -1.144 -0.438 1.419) 1.874 11.221 ( -2.922 -2.310 -0.041) 3.726 11.397 ( 8.475 -0.934 -1.480) 8.654 11.502 ( 2.307 -0.727 -2.966) 3.827 11.719 ( 0.250 -0.169 -1.839) 1.864 11.776 ( -4.487 -3.304 4.933) 7.442 11.838 ( -4.805 -3.415 0.669) 5.933 11.908 ( -1.783 2.865 -1.876) 3.861 11.951 ( -0.622 3.047 0.244) 3.119 12.470 ( -5.221 8.834 -12.764) 16.378 ======================= Grid point 59 (24/44) ======================= q-point: ( 0.14 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( 8.049 -0.000 -0.158) 8.050 0.898 ( 16.727 -0.000 8.840) 18.919 0.925 ( 8.342 -0.000 -3.193) 8.932 1.240 ( 13.917 -0.000 -16.756) 21.781 1.440 ( 10.291 -0.000 -0.436) 10.301 1.537 ( 9.485 -0.000 -4.987) 10.716 1.676 ( 8.651 -0.000 17.281) 19.326 1.793 ( 11.234 -0.000 -5.867) 12.674 1.940 ( -2.866 0.000 8.750) 9.208 2.234 ( 0.259 -0.000 -5.002) 5.009 2.255 ( -3.445 0.000 -7.856) 8.578 2.350 ( 2.058 -0.000 14.972) 15.113 2.421 ( 5.256 -0.000 -12.979) 14.003 2.435 ( 3.148 -0.000 5.301) 6.165 2.502 ( 1.079 -0.000 -0.893) 1.401 2.508 ( -6.180 0.000 3.546) 7.125 2.596 ( 2.645 -0.000 -2.114) 3.386 2.735 ( -2.151 0.000 -0.076) 2.152 2.774 ( -2.039 0.000 0.491) 2.097 3.013 ( -3.484 0.000 1.022) 3.631 3.032 ( -8.357 0.000 0.578) 8.377 3.069 ( -0.236 0.000 -1.877) 1.892 3.128 ( -3.283 0.000 -0.797) 3.379 3.328 ( -1.520 0.000 -0.724) 1.684 3.337 ( -1.798 0.000 -3.193) 3.664 3.351 ( -5.734 0.000 0.526) 5.758 3.391 ( -2.048 0.000 3.987) 4.482 3.538 ( 3.909 -0.000 3.566) 5.291 3.697 ( 0.200 -0.000 -5.137) 5.141 3.704 ( -0.109 0.000 -1.082) 1.088 3.751 ( 2.742 -0.000 -1.671) 3.211 3.784 ( 4.214 -0.000 2.806) 5.063 3.862 ( 3.352 -0.000 4.021) 5.235 3.917 ( 0.468 -0.000 1.807) 1.867 4.022 ( -5.853 0.000 0.084) 5.853 4.052 ( 0.805 -0.000 1.646) 1.833 4.099 ( -5.718 0.000 -1.785) 5.990 4.112 ( 2.289 -0.000 1.130) 2.553 4.275 ( 1.533 -0.000 -4.031) 4.312 4.295 ( -1.183 0.000 -0.579) 1.317 4.377 ( -1.303 0.000 -4.678) 4.856 4.551 ( 1.653 -0.000 3.121) 3.532 4.615 ( -2.343 0.000 2.755) 3.617 4.738 ( -5.907 0.000 -6.075) 8.474 4.746 ( -2.851 0.000 7.805) 8.309 4.832 ( 1.264 -0.000 2.867) 3.133 4.936 ( -2.794 0.000 8.788) 9.221 4.952 ( -3.278 0.000 -4.072) 5.227 4.999 ( 7.173 -0.000 -8.913) 11.441 5.010 ( 4.096 -0.000 -0.677) 4.151 5.134 ( 0.429 -0.000 -2.275) 2.315 5.192 ( 8.535 -0.000 1.905) 8.745 5.288 ( -1.442 0.000 0.647) 1.581 5.407 ( 3.698 -0.000 0.130) 3.701 5.576 ( -0.482 0.000 -4.744) 4.769 5.616 ( 1.171 -0.000 3.518) 3.708 5.842 ( 1.371 -0.000 -1.690) 2.176 5.858 ( 2.322 -0.000 2.522) 3.429 5.947 ( -5.027 0.000 1.798) 5.339 5.957 ( 1.661 -0.000 1.290) 2.103 6.245 ( -2.330 0.000 -4.401) 4.979 6.264 ( -0.732 0.000 -2.213) 2.331 6.364 ( -1.683 0.000 -0.357) 1.721 6.444 ( -0.957 0.000 3.906) 4.022 6.542 ( -2.069 0.000 -2.930) 3.586 6.613 ( -1.988 0.000 -0.729) 2.117 6.769 ( 2.136 -0.000 5.812) 6.192 6.773 ( -3.528 0.000 -6.494) 7.390 7.352 ( -0.778 0.000 -2.336) 2.463 7.359 ( -0.933 0.000 3.666) 3.783 7.424 ( -0.656 0.000 2.957) 3.029 7.504 ( 0.171 -0.000 -1.595) 1.604 7.707 ( 0.050 -0.000 -1.139) 1.140 7.893 ( -6.757 0.000 -1.740) 6.977 9.625 ( -0.516 0.000 -0.235) 0.568 9.651 ( 0.801 -0.000 0.817) 1.144 10.489 ( -3.042 0.000 -4.978) 5.834 10.804 ( -8.741 0.000 0.884) 8.786 10.881 ( -3.492 0.000 2.622) 4.367 10.932 ( -0.074 0.000 -0.795) 0.799 11.145 ( -4.484 0.000 3.085) 5.443 11.232 ( 1.335 -0.000 -1.123) 1.744 11.376 ( -4.811 0.000 3.458) 5.925 11.520 ( 6.540 -0.000 -10.572) 12.431 11.720 ( 3.747 -0.000 2.997) 4.798 11.758 ( 0.020 -0.000 0.771) 0.771 11.894 ( 1.932 -0.000 2.439) 3.112 11.919 ( 2.416 -0.000 -2.578) 3.533 12.057 ( 6.286 -0.000 -3.411) 7.152 12.347 ( 6.027 -0.000 7.192) 9.383 ======================= Grid point 60 (25/44) ======================= q-point: ( 0.29 0.14 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( 12.409 -0.914 -4.962) 13.395 1.156 ( 11.027 1.803 4.186) 11.932 1.201 ( 12.585 -5.886 8.356) 16.212 1.294 ( 11.895 11.710 -8.687) 18.817 1.561 ( 4.432 -2.874 -5.368) 7.531 1.628 ( 3.629 0.103 1.759) 4.035 1.820 ( 1.223 -2.301 -4.153) 4.903 1.907 ( 0.399 1.722 3.300) 3.743 1.960 ( 4.836 -3.012 -4.333) 7.158 2.092 ( -1.646 5.726 2.897) 6.625 2.220 ( -0.283 3.263 -2.729) 4.263 2.396 ( -2.013 0.621 -3.943) 4.471 2.436 ( -0.751 0.265 3.417) 3.509 2.460 ( -0.531 -0.175 4.842) 4.874 2.536 ( 2.397 -0.980 4.833) 5.483 2.555 ( 5.974 6.614 2.421) 9.236 2.651 ( 5.348 -0.032 -2.181) 5.776 2.741 ( -0.100 0.420 0.367) 0.567 2.762 ( 2.152 -3.893 -0.719) 4.506 2.856 ( -6.703 1.994 0.445) 7.007 3.023 ( -3.863 2.226 -4.375) 6.247 3.049 ( 1.443 -0.280 -1.513) 2.110 3.099 ( 2.297 -3.535 2.510) 4.906 3.162 ( -3.862 1.962 0.395) 4.349 3.244 ( -4.273 3.860 1.351) 5.915 3.355 ( -3.716 -2.435 1.643) 4.737 3.434 ( -3.472 -3.890 1.546) 5.438 3.524 ( -3.071 2.825 5.057) 6.556 3.686 ( 5.756 2.675 -1.608) 6.548 3.693 ( -0.775 -1.096 -5.127) 5.300 3.815 ( -2.287 3.027 -1.014) 3.927 3.837 ( 1.684 -4.192 0.521) 4.548 3.910 ( -1.838 0.572 -0.070) 1.926 3.927 ( -3.006 -3.181 0.279) 4.385 3.974 ( 0.013 -2.369 3.644) 4.346 4.039 ( 1.350 -1.759 -4.263) 4.806 4.063 ( -2.025 -3.824 0.577) 4.365 4.194 ( -0.720 2.933 -1.152) 3.232 4.250 ( 3.560 -2.003 0.987) 4.202 4.299 ( -0.199 -1.593 0.857) 1.819 4.329 ( -4.124 -1.938 0.392) 4.573 4.521 ( -0.722 5.473 -1.194) 5.648 4.571 ( 0.399 3.268 0.358) 3.311 4.679 ( -4.977 -0.109 2.830) 5.726 4.732 ( -1.193 -5.068 -1.122) 5.326 4.849 ( -2.373 -0.285 0.082) 2.391 4.861 ( 0.064 2.557 -7.788) 8.197 4.957 ( -1.884 -4.019 5.882) 7.369 5.023 ( 6.664 2.797 1.482) 7.377 5.126 ( 3.339 5.309 1.186) 6.383 5.152 ( 4.522 -5.258 -1.343) 7.064 5.265 ( -2.915 -0.621 1.890) 3.529 5.360 ( 5.323 -3.698 -0.972) 6.554 5.469 ( 3.223 -0.197 -0.867) 3.343 5.529 ( 0.967 3.947 -3.708) 5.501 5.606 ( 0.918 3.901 0.360) 4.024 5.828 ( -1.210 0.348 3.550) 3.767 5.862 ( -0.584 3.806 0.969) 3.970 5.944 ( 1.410 -0.853 0.119) 1.653 6.001 ( 0.894 -2.012 1.036) 2.434 6.208 ( -2.445 -2.368 -2.708) 4.350 6.257 ( -2.741 -4.337 -2.633) 5.766 6.343 ( 0.908 0.308 -0.494) 1.078 6.404 ( -2.403 2.876 1.077) 3.900 6.513 ( -2.177 -1.052 1.066) 2.642 6.581 ( -1.284 -0.265 -0.039) 1.312 6.746 ( -1.168 -5.683 -6.416) 8.650 6.825 ( 0.517 -1.125 3.929) 4.119 7.330 ( 0.003 1.270 0.232) 1.291 7.368 ( -0.924 0.489 -0.631) 1.221 7.414 ( -0.553 0.218 4.590) 4.628 7.483 ( -0.023 1.790 -1.722) 2.484 7.684 ( -0.622 2.712 0.066) 2.783 7.790 ( -5.458 -1.214 -2.025) 5.947 9.618 ( 0.145 0.308 -0.256) 0.426 9.672 ( 1.068 -0.109 0.854) 1.372 10.436 ( -1.493 -0.223 -2.819) 3.198 10.643 ( -8.097 1.693 1.527) 8.412 10.880 ( 0.603 0.094 0.788) 0.997 10.927 ( -0.176 -0.038 -1.214) 1.227 11.107 ( -2.379 -0.993 1.530) 2.998 11.240 ( 0.639 0.321 -1.767) 1.907 11.334 ( -2.157 0.430 4.781) 5.263 11.518 ( 3.174 3.044 -7.890) 9.032 11.765 ( 1.596 0.814 1.391) 2.269 11.805 ( 2.407 -1.666 2.819) 4.064 11.911 ( 1.571 1.423 1.799) 2.780 11.976 ( 1.780 -0.713 0.049) 1.918 12.116 ( 4.033 0.677 -5.724) 7.035 12.444 ( 0.182 -3.236 4.351) 5.426 ======================= Grid point 61 (26/44) ======================= q-point: ( 0.43 0.14 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( 2.329 7.205 0.316) 7.579 1.187 ( 2.630 13.713 -6.311) 15.323 1.331 ( 12.457 1.833 3.357) 13.031 1.468 ( 7.789 -1.859 3.085) 8.581 1.602 ( -3.171 4.290 -5.653) 7.772 1.704 ( 5.165 -5.955 -1.850) 8.097 1.760 ( 2.770 1.852 3.661) 4.951 1.953 ( 2.159 2.590 0.259) 3.381 1.984 ( -2.657 0.216 -3.109) 4.096 2.092 ( 1.544 3.522 0.857) 3.940 2.132 ( -0.806 4.230 0.206) 4.311 2.274 ( -1.042 -0.721 -4.804) 4.969 2.389 ( -1.579 9.605 0.107) 9.735 2.486 ( -0.460 2.759 0.818) 2.914 2.536 ( 3.498 4.333 4.151) 6.946 2.578 ( -1.918 -0.416 -3.762) 4.243 2.650 ( 1.087 -2.707 7.345) 7.903 2.732 ( -2.252 2.343 0.674) 3.319 2.822 ( 1.594 -4.069 -1.731) 4.700 2.859 ( -0.818 -2.454 2.538) 3.624 3.004 ( 3.961 2.357 0.040) 4.609 3.062 ( -0.636 -6.788 2.266) 7.185 3.083 ( 1.125 3.991 -2.385) 4.784 3.131 ( -4.713 -3.382 -2.720) 6.407 3.299 ( -2.908 -0.197 2.126) 3.608 3.351 ( 0.082 -2.266 0.468) 2.316 3.389 ( 0.948 -4.404 -0.155) 4.508 3.467 ( -3.793 1.365 1.681) 4.368 3.667 ( -4.037 -4.479 -1.892) 6.320 3.694 ( -3.539 1.757 -4.131) 5.716 3.777 ( 3.864 -0.484 0.459) 3.921 3.850 ( 0.124 -0.000 0.046) 0.132 3.876 ( 0.832 5.247 4.484) 6.952 3.949 ( -1.453 -5.011 -1.663) 5.476 3.988 ( -3.760 2.933 3.270) 5.783 4.030 ( -1.294 1.696 -0.414) 2.174 4.082 ( 0.485 -1.603 2.252) 2.806 4.193 ( 1.305 -6.304 -5.227) 8.292 4.294 ( -3.945 -3.231 2.149) 5.534 4.329 ( -1.356 -2.806 1.779) 3.589 4.358 ( 2.400 -1.159 -2.890) 3.931 4.420 ( -3.351 1.578 -3.252) 4.929 4.556 ( 4.034 1.976 1.264) 4.667 4.621 ( -1.243 0.689 1.908) 2.379 4.740 ( -0.414 1.142 -5.836) 5.961 4.809 ( 1.133 2.000 -0.473) 2.347 4.907 ( 2.111 -3.703 1.904) 4.668 4.994 ( -0.475 0.249 0.110) 0.547 5.067 ( -0.789 -1.941 0.200) 2.105 5.116 ( 2.996 3.173 3.375) 5.517 5.216 ( 0.122 1.398 0.617) 1.533 5.277 ( 2.772 0.579 1.272) 3.104 5.427 ( 2.249 -1.059 -0.546) 2.545 5.484 ( 0.955 4.107 -2.300) 4.803 5.540 ( 3.274 -2.311 2.247) 4.594 5.598 ( 3.027 0.697 -0.197) 3.112 5.744 ( -4.455 6.768 0.270) 8.107 5.852 ( 1.914 -1.252 -0.540) 2.350 5.937 ( 0.475 2.992 -0.875) 3.153 6.034 ( -0.379 -0.228 1.355) 1.426 6.211 ( -0.218 -2.963 -1.473) 3.316 6.251 ( -3.398 -0.700 0.298) 3.482 6.352 ( -0.385 -3.861 -3.155) 5.001 6.395 ( 0.842 -2.649 -0.524) 2.829 6.514 ( -1.154 -0.900 6.383) 6.549 6.596 ( 2.089 -0.631 -0.914) 2.366 6.789 ( -1.146 -5.354 -6.145) 8.230 6.836 ( -1.980 -0.624 3.131) 3.757 7.316 ( -0.357 1.136 1.361) 1.809 7.329 ( -0.974 0.560 -0.109) 1.129 7.424 ( -0.821 0.935 0.794) 1.476 7.458 ( -0.030 -0.653 -1.192) 1.360 7.621 ( -2.355 2.599 0.681) 3.573 7.733 ( -4.189 -2.065 -1.147) 4.809 9.618 ( 0.531 0.441 -0.262) 0.738 9.690 ( 1.111 0.336 0.444) 1.243 10.426 ( -0.974 -1.824 -0.490) 2.125 10.528 ( -4.570 0.508 -0.207) 4.603 10.891 ( 0.552 0.300 1.206) 1.360 10.917 ( -0.366 -0.028 -1.326) 1.376 11.107 ( -1.409 -2.238 1.617) 3.100 11.228 ( 0.010 0.790 -2.407) 2.533 11.331 ( 0.325 0.912 4.427) 4.531 11.499 ( 2.196 1.493 -6.424) 6.951 11.776 ( 0.857 1.354 1.232) 2.021 11.858 ( -0.276 0.087 5.022) 5.031 11.929 ( 2.991 1.016 -0.731) 3.242 11.991 ( 1.699 2.447 1.661) 3.411 12.119 ( 0.797 0.953 -5.350) 5.492 12.490 ( -1.318 -3.635 1.492) 4.144 ======================= Grid point 62 (27/44) ======================= q-point: (-0.43 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( -3.888 5.245 5.247) 8.376 1.003 ( 1.868 14.396 -2.592) 14.746 1.268 ( -4.197 11.105 -7.798) 14.204 1.541 ( 3.652 4.262 -2.100) 5.992 1.589 ( 4.198 2.236 4.522) 6.562 1.753 ( -3.050 6.885 -6.111) 9.698 1.789 ( -5.568 4.229 1.800) 7.220 1.861 ( 2.428 1.860 9.986) 10.444 1.926 ( 0.128 0.709 0.232) 0.757 2.080 ( -1.037 0.708 -2.619) 2.905 2.117 ( 2.973 2.613 2.344) 4.600 2.252 ( -0.403 0.937 -0.841) 1.322 2.341 ( 1.902 -1.794 -3.223) 4.150 2.395 ( -1.110 -3.217 -4.457) 5.607 2.525 ( -0.627 5.938 1.266) 6.104 2.619 ( 3.591 -1.298 -0.176) 3.823 2.635 ( -1.551 -1.781 -0.657) 2.451 2.741 ( -0.286 2.203 6.609) 6.972 2.883 ( -0.472 -0.339 -3.239) 3.291 2.915 ( 0.516 -3.289 1.372) 3.601 2.996 ( -1.154 -0.037 2.881) 3.104 3.035 ( 4.210 5.130 -3.575) 7.538 3.119 ( 1.133 -0.547 -4.072) 4.262 3.155 ( 0.728 -3.174 0.354) 3.275 3.291 ( -2.480 -1.593 5.816) 6.520 3.317 ( 0.807 -5.299 -0.702) 5.406 3.417 ( -3.446 -2.448 -0.053) 4.227 3.513 ( 2.649 -0.056 0.042) 2.650 3.577 ( -5.652 -0.713 -5.805) 8.133 3.703 ( -4.532 -5.770 -5.409) 9.115 3.791 ( 3.262 -1.244 2.485) 4.286 3.798 ( -6.154 3.625 3.109) 7.790 3.840 ( -3.590 0.830 1.528) 3.989 3.948 ( 0.124 -1.436 1.949) 2.424 3.982 ( 3.060 -0.506 0.844) 3.215 4.026 ( 2.640 -1.408 0.938) 3.136 4.165 ( 0.252 -2.621 -1.196) 2.892 4.202 ( -2.144 -1.394 -0.015) 2.557 4.298 ( 0.194 0.537 -5.438) 5.468 4.339 ( -2.167 -4.041 0.541) 4.617 4.360 ( -1.302 -3.418 2.759) 4.581 4.458 ( 2.228 -2.947 0.264) 3.704 4.571 ( 0.667 4.087 -0.870) 4.231 4.575 ( -0.876 4.130 0.411) 4.242 4.741 ( 0.758 -1.990 0.273) 2.147 4.830 ( 3.020 0.642 -1.282) 3.343 4.912 ( -2.491 1.488 -0.128) 2.905 4.931 ( -1.702 3.330 0.949) 3.858 5.100 ( -0.995 -1.181 -0.619) 1.664 5.152 ( 4.694 1.770 2.858) 5.773 5.245 ( 3.396 -1.272 2.067) 4.175 5.302 ( 2.852 0.043 -1.491) 3.219 5.400 ( -0.806 5.585 0.724) 5.689 5.506 ( 3.699 -1.594 -1.067) 4.166 5.547 ( -2.792 6.803 -0.844) 7.402 5.619 ( -0.854 2.482 4.173) 4.930 5.689 ( 3.524 -6.738 -0.002) 7.604 5.861 ( -1.664 2.331 -0.684) 2.944 5.940 ( 6.610 2.342 -4.057) 8.101 6.010 ( -1.612 0.471 1.590) 2.312 6.198 ( -3.238 -0.868 0.175) 3.357 6.252 ( -2.159 -4.355 -0.458) 4.882 6.387 ( 0.864 -0.354 0.502) 1.060 6.467 ( 3.051 -2.145 -1.265) 3.939 6.553 ( 1.855 -1.548 4.834) 5.404 6.623 ( 2.418 1.258 -2.254) 3.537 6.761 ( -3.266 1.546 1.371) 3.865 6.867 ( -2.079 -7.822 -3.088) 8.663 7.301 ( -0.895 0.075 1.478) 1.729 7.330 ( 0.213 -0.595 0.112) 0.642 7.382 ( -1.375 1.535 0.183) 2.069 7.474 ( 0.737 -0.074 -1.202) 1.412 7.563 ( -3.056 -1.784 -1.327) 3.779 7.697 ( -4.475 -2.756 1.425) 5.445 9.620 ( 0.699 0.434 -0.122) 0.832 9.701 ( 1.024 0.708 -0.214) 1.263 10.415 ( -2.308 -0.260 -0.317) 2.344 10.512 ( -0.915 -4.410 0.793) 4.574 10.894 ( -0.002 0.399 0.150) 0.426 10.914 ( 0.157 -0.323 -0.020) 0.360 11.131 ( -0.994 -2.626 1.931) 3.408 11.204 ( -0.168 0.752 -2.507) 2.622 11.351 ( 2.094 1.192 2.723) 3.635 11.490 ( 1.329 0.713 -4.890) 5.117 11.764 ( 0.169 2.082 1.099) 2.360 11.836 ( -2.599 2.110 4.933) 5.962 11.927 ( 0.781 3.424 -2.742) 4.456 12.014 ( 2.962 1.648 1.806) 3.840 12.079 ( -0.863 1.650 -1.252) 2.244 12.523 ( -0.889 -3.712 -1.702) 4.179 ======================= Grid point 63 (28/44) ======================= q-point: (-0.29 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( -6.594 9.766 4.514) 12.619 0.835 ( 1.579 14.658 3.880) 15.245 1.070 ( 0.435 8.538 -1.742) 8.724 1.401 ( -4.451 13.648 -2.505) 14.573 1.513 ( -3.054 5.619 -3.369) 7.229 1.527 ( -4.797 9.782 -4.964) 11.972 1.726 ( -2.679 -0.447 7.400) 7.883 1.840 ( 0.743 7.819 2.081) 8.125 1.958 ( -4.644 -1.420 7.296) 8.765 2.033 ( -1.069 -0.362 -4.985) 5.111 2.086 ( -3.948 2.553 4.929) 6.812 2.265 ( -0.381 -5.342 -5.570) 7.727 2.383 ( 5.701 1.138 3.066) 6.573 2.486 ( 4.225 -1.725 -5.019) 6.783 2.492 ( 0.745 -0.655 2.866) 3.032 2.624 ( -3.649 -3.153 -3.633) 6.038 2.666 ( 1.457 1.447 -3.997) 4.493 2.759 ( 0.210 -3.530 6.587) 7.476 2.826 ( 0.292 2.365 -7.734) 8.092 2.940 ( 1.031 -2.394 1.904) 3.228 2.986 ( 0.812 0.674 -1.221) 1.613 3.028 ( 2.375 -0.815 -6.256) 6.741 3.178 ( 5.778 4.151 -0.978) 7.182 3.250 ( 5.622 -4.599 -2.665) 7.736 3.282 ( -3.124 -0.351 1.948) 3.698 3.368 ( -1.329 0.251 -2.530) 2.868 3.450 ( -0.902 -7.836 3.997) 8.843 3.503 ( -1.394 0.335 -1.409) 2.010 3.576 ( 2.705 -3.235 3.410) 5.423 3.686 ( -1.584 -3.478 -4.204) 5.681 3.728 ( -1.281 -2.814 1.565) 3.465 3.803 ( -4.228 -0.978 4.207) 6.044 3.881 ( 0.744 1.837 1.796) 2.675 3.947 ( -0.286 -4.114 1.346) 4.338 4.017 ( -3.114 -1.007 2.146) 3.913 4.104 ( 1.528 -3.100 -3.950) 5.249 4.148 ( 1.324 2.036 0.956) 2.610 4.212 ( 1.024 -1.900 -1.623) 2.700 4.289 ( 2.684 2.980 -0.788) 4.087 4.309 ( -2.937 0.013 -1.680) 3.383 4.401 ( -4.135 -1.326 -1.847) 4.719 4.435 ( -2.593 1.987 7.401) 8.090 4.538 ( -2.424 -4.330 -1.549) 5.199 4.569 ( 3.102 3.255 -0.589) 4.535 4.761 ( -2.162 -2.224 2.839) 4.205 4.773 ( -2.157 2.004 -3.246) 4.382 4.854 ( 0.354 3.145 0.866) 3.281 4.965 ( 1.649 -1.020 0.524) 2.009 5.081 ( -1.154 3.135 -0.409) 3.366 5.162 ( 2.081 4.496 2.934) 5.758 5.266 ( 2.143 3.260 -4.359) 5.850 5.309 ( -2.237 2.476 0.618) 3.394 5.404 ( 2.433 -2.529 -0.953) 3.636 5.484 ( 1.918 0.247 1.008) 2.181 5.534 ( 4.241 6.296 0.784) 7.631 5.622 ( 1.377 -1.107 4.397) 4.738 5.765 ( -3.964 -1.989 -4.556) 6.358 5.840 ( 2.631 0.581 -3.247) 4.220 5.940 ( 0.136 -1.157 4.142) 4.303 6.030 ( 1.792 2.550 0.473) 3.153 6.184 ( -1.450 -3.511 1.402) 4.049 6.280 ( 0.959 -2.387 -2.394) 3.514 6.405 ( 1.448 0.858 2.390) 2.923 6.462 ( 0.276 5.139 0.784) 5.206 6.639 ( 1.949 0.791 -1.519) 2.595 6.667 ( 4.961 -1.914 1.165) 5.444 6.701 ( -2.967 -0.133 4.516) 5.405 6.908 ( -3.167 -6.005 -6.488) 9.390 7.293 ( -0.748 0.129 2.011) 2.150 7.328 ( -1.028 -0.728 1.624) 2.055 7.379 ( 0.985 -1.032 0.335) 1.465 7.465 ( 0.657 0.667 -1.942) 2.156 7.580 ( 0.296 -4.852 -2.751) 5.585 7.690 ( -4.745 -5.407 3.929) 8.197 9.629 ( 0.911 0.172 0.184) 0.945 9.697 ( 0.151 1.094 -1.349) 1.744 10.400 ( 0.357 -0.750 2.312) 2.456 10.577 ( -2.203 -6.858 0.746) 7.241 10.890 ( 0.091 0.157 0.508) 0.540 10.924 ( 0.014 -0.941 -0.321) 0.994 11.155 ( -0.995 -1.841 1.804) 2.763 11.187 ( 0.215 0.247 -1.931) 1.959 11.391 ( 3.486 0.320 0.744) 3.578 11.479 ( -0.071 0.029 -2.716) 2.717 11.736 ( -0.943 2.560 2.325) 3.584 11.768 ( -2.867 2.818 2.533) 4.752 11.874 ( 0.563 3.459 -2.033) 4.051 11.967 ( -2.995 2.281 -4.179) 5.625 12.097 ( 4.040 3.562 7.826) 9.500 12.535 ( -1.473 -2.338 -7.263) 7.771 ======================= Grid point 64 (29/44) ======================= q-point: (-0.14 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( 6.808 12.757 7.127) 16.121 0.700 ( 0.630 8.582 11.031) 13.991 0.975 ( 3.223 8.186 -4.590) 9.923 1.204 ( 2.427 9.465 -3.905) 10.523 1.300 ( -5.867 5.773 -8.219) 11.632 1.363 ( 3.392 14.860 4.253) 15.824 1.550 ( -1.756 12.218 8.395) 14.928 1.806 ( -5.310 3.934 -2.828) 7.188 1.951 ( 0.061 -0.463 2.748) 2.787 1.982 ( -2.329 -6.233 9.376) 11.497 2.124 ( 2.069 -6.207 -2.478) 6.996 2.322 ( -1.947 -8.375 -9.355) 12.706 2.434 ( 1.349 2.712 0.876) 3.153 2.461 ( -2.218 1.628 -3.178) 4.203 2.548 ( 1.765 -0.961 -0.400) 2.049 2.616 ( -1.643 -3.097 -0.679) 3.571 2.634 ( 1.364 2.469 -1.820) 3.357 2.765 ( -0.547 1.161 -7.834) 7.938 2.870 ( -0.582 -7.077 2.909) 7.674 2.953 ( -1.476 -0.882 -0.099) 1.722 3.064 ( -0.293 -2.405 4.155) 4.810 3.112 ( 7.801 -4.083 -3.714) 9.556 3.197 ( -4.879 -0.654 -4.896) 6.943 3.210 ( 3.768 2.523 -3.391) 5.662 3.344 ( -1.638 -1.044 0.228) 1.956 3.372 ( 2.595 -3.506 -1.268) 4.542 3.467 ( -4.655 -1.967 2.349) 5.573 3.522 ( 3.275 1.494 -0.831) 3.694 3.664 ( -2.610 -2.569 3.348) 4.962 3.698 ( -0.060 0.581 2.049) 2.131 3.772 ( 0.587 -0.496 2.909) 3.009 3.817 ( 0.132 0.122 -0.782) 0.802 3.873 ( 7.424 -1.994 0.800) 7.729 3.904 ( -4.320 3.254 -1.734) 5.680 4.027 ( -0.980 -0.473 1.926) 2.213 4.085 ( -0.755 0.865 -3.383) 3.572 4.165 ( -1.090 2.207 3.039) 3.911 4.221 ( -3.200 1.688 -0.845) 3.716 4.275 ( 1.257 -0.260 0.745) 1.484 4.336 ( 0.497 -0.016 -3.066) 3.106 4.375 ( 7.245 -4.702 3.083) 9.171 4.444 ( -2.534 -0.818 8.530) 8.936 4.469 ( -7.201 -3.310 -4.400) 9.064 4.609 ( 3.626 -2.285 -1.392) 4.506 4.736 ( -3.495 -0.080 -0.144) 3.499 4.766 ( 2.834 -1.786 -4.507) 5.615 4.859 ( 2.735 3.188 3.893) 5.727 4.920 ( -3.020 1.989 -0.102) 3.618 5.022 ( 0.224 3.840 3.025) 4.893 5.133 ( 1.670 4.541 -1.469) 5.056 5.196 ( -2.786 4.853 -1.431) 5.775 5.252 ( 1.891 4.469 -4.247) 6.449 5.431 ( -3.285 2.370 2.424) 4.720 5.466 ( -0.045 -1.139 -0.760) 1.370 5.582 ( 3.846 3.991 4.055) 6.867 5.667 ( 2.699 0.467 -2.328) 3.595 5.731 ( -3.352 -3.492 -0.001) 4.841 5.785 ( -1.382 -0.137 -3.737) 3.987 5.958 ( -4.005 4.464 4.204) 7.324 6.044 ( 3.371 -3.524 -1.792) 5.196 6.257 ( 0.827 -3.614 1.809) 4.125 6.308 ( 2.064 0.594 0.075) 2.149 6.393 ( -0.638 3.034 -1.025) 3.265 6.422 ( 0.021 -0.161 -0.173) 0.237 6.633 ( 0.991 2.474 4.658) 5.367 6.687 ( -2.282 0.758 1.871) 3.047 6.735 ( 0.260 0.110 2.398) 2.414 6.879 ( -0.412 -0.070 -9.018) 9.028 7.328 ( -0.528 -4.078 3.082) 5.139 7.362 ( 1.995 -3.218 0.040) 3.786 7.398 ( -1.475 -0.455 2.527) 2.961 7.471 ( 0.425 -1.284 -3.715) 3.954 7.704 ( -5.159 -6.540 2.900) 8.820 7.733 ( 8.477 -7.726 0.957) 11.509 9.643 ( 0.682 -0.014 0.305) 0.747 9.664 ( -1.108 1.256 -1.653) 2.353 10.526 ( 8.587 -7.113 6.635) 12.975 10.608 ( -5.276 -5.817 -1.385) 7.974 10.899 ( -0.570 -1.299 2.207) 2.624 10.936 ( -0.125 -1.087 -0.850) 1.385 11.160 ( -1.139 -0.578 1.111) 1.693 11.191 ( 1.064 -0.191 -1.190) 1.608 11.446 ( -1.980 -1.727 0.826) 2.754 11.457 ( -1.149 -1.088 0.038) 1.583 11.665 ( -2.830 2.727 4.500) 5.974 11.755 ( 4.421 0.694 -2.107) 4.946 11.841 ( 0.251 1.912 -0.079) 1.930 11.872 ( -1.715 2.475 -3.040) 4.279 12.139 ( 5.006 6.411 9.531) 12.530 12.427 ( -4.803 6.050 -15.226) 17.073 ======================= Grid point 67 (30/44) ======================= q-point: ( 0.29 0.29 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( 12.880 -0.000 -3.905) 13.459 1.291 ( 2.300 -0.000 1.529) 2.761 1.422 ( 13.367 -0.000 10.913) 17.256 1.512 ( 6.585 -0.000 -8.252) 10.557 1.618 ( 1.858 -0.000 -0.655) 1.970 1.623 ( 4.119 -0.000 1.605) 4.421 1.843 ( 7.987 -0.000 -10.800) 13.432 1.936 ( 1.367 -0.000 -1.816) 2.273 2.022 ( 3.935 -0.000 -0.173) 3.939 2.145 ( 0.017 -0.000 1.865) 1.865 2.211 ( 0.963 -0.000 3.994) 4.109 2.352 ( -1.463 0.000 -3.541) 3.831 2.461 ( -1.581 0.000 2.359) 2.840 2.490 ( 5.022 -0.000 -1.228) 5.169 2.556 ( -2.641 0.000 -0.314) 2.660 2.589 ( -5.005 0.000 2.274) 5.497 2.647 ( -0.125 0.000 -10.216) 10.217 2.738 ( -6.602 0.000 3.136) 7.309 2.810 ( 0.860 -0.000 2.689) 2.823 2.859 ( 7.492 -0.000 9.949) 12.455 2.905 ( -7.149 0.000 -1.887) 7.394 3.042 ( 5.164 -0.000 -2.663) 5.810 3.073 ( -6.639 0.000 4.659) 8.111 3.232 ( 3.682 -0.000 3.435) 5.035 3.282 ( -4.818 0.000 0.700) 4.869 3.294 ( 2.040 -0.000 4.210) 4.678 3.355 ( -0.629 0.000 0.275) 0.686 3.484 ( -6.630 0.000 1.888) 6.894 3.615 ( -5.012 0.000 1.741) 5.305 3.678 ( -2.209 0.000 -4.370) 4.897 3.754 ( -7.481 0.000 -4.695) 8.832 3.811 ( 1.052 -0.000 -8.249) 8.315 3.921 ( 0.340 -0.000 7.218) 7.226 3.932 ( -2.275 0.000 1.508) 2.730 3.970 ( 8.650 -0.000 -7.115) 11.200 4.005 ( 2.042 -0.000 4.080) 4.563 4.064 ( 0.174 -0.000 -1.236) 1.248 4.160 ( -8.310 0.000 1.041) 8.375 4.244 ( -0.982 0.000 -0.506) 1.104 4.289 ( 2.519 -0.000 1.182) 2.782 4.319 ( 2.192 -0.000 0.477) 2.243 4.447 ( -9.381 0.000 -5.993) 11.132 4.639 ( 0.466 -0.000 1.411) 1.486 4.665 ( 1.532 -0.000 -4.773) 5.013 4.679 ( 2.568 -0.000 4.460) 5.146 4.822 ( -0.694 0.000 -3.259) 3.332 4.857 ( 2.536 -0.000 -2.970) 3.906 4.929 ( -0.849 0.000 6.421) 6.476 5.121 ( -1.093 0.000 -2.146) 2.409 5.206 ( 5.021 -0.000 7.741) 9.227 5.252 ( 5.615 -0.000 0.575) 5.645 5.260 ( 3.084 -0.000 4.263) 5.261 5.405 ( 3.155 -0.000 0.230) 3.163 5.497 ( 1.938 -0.000 -5.523) 5.853 5.564 ( 1.266 -0.000 -2.332) 2.653 5.618 ( 0.502 -0.000 -5.138) 5.163 5.834 ( -2.388 0.000 8.115) 8.459 5.875 ( -1.497 0.000 -1.202) 1.920 5.981 ( 1.622 -0.000 2.772) 3.212 6.018 ( 1.726 -0.000 -0.043) 1.727 6.132 ( -2.414 0.000 -1.773) 2.995 6.176 ( -1.237 0.000 -0.705) 1.424 6.330 ( -2.133 0.000 2.234) 3.089 6.405 ( -1.512 0.000 -0.805) 1.713 6.488 ( 0.294 -0.000 -2.483) 2.501 6.567 ( -0.735 0.000 0.024) 0.735 6.657 ( -0.042 0.000 -3.641) 3.642 6.835 ( -0.055 0.000 1.374) 1.375 7.344 ( 0.201 -0.000 -1.714) 1.725 7.347 ( -1.423 0.000 -1.680) 2.202 7.412 ( -2.267 0.000 5.807) 6.234 7.471 ( -1.529 0.000 -1.371) 2.054 7.680 ( -5.453 0.000 -0.786) 5.510 7.683 ( -2.327 0.000 0.326) 2.350 9.626 ( 0.623 -0.000 -0.140) 0.638 9.695 ( 1.430 -0.000 0.358) 1.474 10.399 ( -1.644 0.000 -1.015) 1.932 10.535 ( -6.362 0.000 -0.473) 6.380 10.896 ( 0.712 -0.000 1.457) 1.622 10.917 ( -0.546 0.000 -1.096) 1.225 11.073 ( -1.732 0.000 1.780) 2.484 11.238 ( 0.170 -0.000 -2.892) 2.897 11.346 ( 0.365 -0.000 5.267) 5.280 11.531 ( 0.982 -0.000 -7.520) 7.584 11.799 ( 2.218 -0.000 -0.255) 2.232 11.853 ( 2.173 -0.000 4.910) 5.369 11.957 ( 0.665 -0.000 1.173) 1.348 12.004 ( 3.648 -0.000 -1.135) 3.821 12.175 ( 3.149 -0.000 -2.427) 3.975 12.407 ( -2.890 0.000 1.841) 3.427 ======================= Grid point 68 (31/44) ======================= q-point: ( 0.43 0.29 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( 1.201 9.350 0.889) 9.469 1.308 ( 0.127 3.788 -3.754) 5.335 1.482 ( -1.094 3.632 -2.785) 4.706 1.638 ( 8.785 1.686 7.182) 11.471 1.721 ( 9.482 3.291 0.433) 10.046 1.736 ( 9.893 -1.318 -2.415) 10.268 1.835 ( 1.719 6.368 -2.015) 6.897 1.969 ( 1.624 0.350 -3.963) 4.297 2.065 ( 2.872 3.233 1.736) 4.660 2.132 ( -1.544 -0.657 -0.403) 1.726 2.221 ( 0.492 11.159 -2.389) 11.423 2.269 ( 1.134 0.811 -0.479) 1.474 2.408 ( -4.541 3.567 -1.532) 5.974 2.501 ( -6.107 1.177 -6.371) 8.904 2.524 ( 0.986 -2.107 -0.114) 2.329 2.552 ( 2.465 -0.134 2.391) 3.437 2.663 ( -0.577 -6.586 2.604) 7.106 2.752 ( 1.959 -3.893 0.574) 4.396 2.784 ( -1.753 -2.582 3.754) 4.882 2.848 ( -2.669 -0.024 2.455) 3.627 2.901 ( -2.415 2.131 2.139) 3.866 3.035 ( -0.563 -0.132 2.401) 2.470 3.130 ( 3.568 0.771 -1.906) 4.118 3.194 ( 0.970 1.733 3.043) 3.634 3.226 ( -2.958 0.284 3.642) 4.700 3.309 ( -1.651 -1.385 -1.774) 2.791 3.388 ( -4.008 0.592 -0.776) 4.125 3.435 ( -1.231 -3.621 3.046) 4.890 3.541 ( -1.474 -0.125 -0.209) 1.494 3.629 ( -4.022 1.699 -3.190) 5.407 3.696 ( -3.736 -6.753 3.119) 8.324 3.818 ( -2.172 -4.352 -7.629) 9.048 3.895 ( -1.116 -0.741 6.317) 6.457 3.972 ( -4.862 3.937 -4.745) 7.852 3.981 ( -0.924 3.271 0.905) 3.518 4.000 ( 2.469 -1.081 1.922) 3.310 4.096 ( 3.070 -3.017 -2.688) 5.075 4.134 ( 2.429 -4.565 -0.304) 5.180 4.203 ( -4.572 1.755 -2.348) 5.432 4.296 ( 0.194 -0.938 -2.760) 2.921 4.314 ( -1.782 0.172 -4.597) 4.933 4.391 ( 2.317 -2.831 1.299) 3.883 4.651 ( 1.898 2.046 2.778) 3.938 4.662 ( 0.589 -1.331 -1.895) 2.390 4.710 ( -1.004 1.833 2.173) 3.015 4.833 ( 0.371 -0.887 0.537) 1.101 4.905 ( 2.481 -0.115 0.317) 2.504 4.975 ( 2.183 -3.495 -0.192) 4.125 5.064 ( -1.227 3.523 -0.805) 3.816 5.237 ( 3.344 4.129 3.065) 6.134 5.309 ( 3.765 3.495 3.807) 6.394 5.356 ( 2.790 1.663 2.996) 4.419 5.423 ( -0.622 -1.484 -0.337) 1.644 5.521 ( -0.073 -3.295 -0.675) 3.364 5.565 ( 3.573 3.021 -2.174) 5.159 5.653 ( 3.752 -1.021 -1.500) 4.168 5.778 ( -2.712 6.745 -0.728) 7.306 5.839 ( -1.482 -2.112 1.966) 3.244 5.979 ( 0.750 1.045 0.973) 1.613 6.039 ( 0.072 0.409 0.156) 0.444 6.105 ( -4.564 -2.779 1.358) 5.514 6.207 ( 0.214 -3.471 -0.623) 3.533 6.350 ( 0.297 -0.738 -1.210) 1.448 6.357 ( 1.608 -0.870 -1.728) 2.515 6.506 ( 1.377 -1.584 0.445) 2.146 6.589 ( -0.574 -4.444 0.532) 4.512 6.678 ( 0.018 -2.313 -2.803) 3.634 6.822 ( -1.373 1.033 0.246) 1.736 7.310 ( -2.070 0.129 1.080) 2.338 7.331 ( 0.222 0.696 -1.592) 1.751 7.402 ( -1.913 -1.028 0.882) 2.344 7.446 ( -0.645 0.352 0.153) 0.751 7.589 ( -4.330 1.412 -0.126) 4.556 7.638 ( -4.773 -1.277 0.492) 4.965 9.635 ( 0.882 0.426 0.163) 0.993 9.715 ( 1.170 0.260 -0.355) 1.250 10.382 ( -1.456 -1.267 0.415) 1.974 10.452 ( -3.804 -0.589 -1.206) 4.034 10.901 ( -0.494 0.115 -0.948) 1.075 10.910 ( -0.072 0.023 1.480) 1.482 11.070 ( -0.944 -1.358 2.492) 2.991 11.223 ( 0.122 0.418 -3.784) 3.809 11.378 ( 1.338 0.597 4.570) 4.799 11.515 ( 1.533 0.752 -6.196) 6.427 11.825 ( 2.466 1.745 -0.394) 3.047 11.890 ( -0.737 1.144 7.094) 7.223 11.967 ( 1.726 -0.102 -2.652) 3.166 12.056 ( 3.172 0.573 1.531) 3.569 12.166 ( 1.016 4.867 -2.033) 5.371 12.392 ( -3.373 -5.012 -0.481) 6.060 ======================= Grid point 69 (32/44) ======================= q-point: (-0.43 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( -2.798 11.985 6.723) 14.024 1.218 ( 2.398 9.631 -0.938) 9.970 1.358 ( 0.625 9.169 -4.247) 10.124 1.691 ( 2.147 7.984 -0.721) 8.299 1.736 ( 6.204 9.234 1.061) 11.176 1.760 ( -2.030 5.180 -3.127) 6.382 1.854 ( 2.307 7.345 4.167) 8.754 1.932 ( -1.880 1.406 4.514) 5.088 1.995 ( 0.098 5.531 -2.019) 5.888 2.070 ( -2.356 5.949 -3.089) 7.105 2.164 ( 1.327 -3.687 -5.042) 6.385 2.250 ( -3.275 1.105 -4.551) 5.715 2.312 ( 0.162 0.767 3.464) 3.551 2.352 ( 1.048 1.898 -7.030) 7.357 2.587 ( 1.493 -1.479 3.138) 3.777 2.652 ( 1.821 1.068 2.942) 3.622 2.681 ( -1.404 3.486 2.867) 4.726 2.762 ( -0.083 -2.816 2.595) 3.830 2.853 ( 1.473 -2.141 2.471) 3.586 2.883 ( 2.223 -1.951 -0.745) 3.050 2.963 ( 4.006 -6.587 -0.461) 7.723 3.028 ( -2.882 -1.836 -5.912) 6.828 3.084 ( -1.112 1.601 -3.304) 3.837 3.203 ( -4.053 -2.433 10.480) 11.497 3.268 ( -0.146 -1.470 -0.888) 1.724 3.312 ( 5.587 0.302 0.095) 5.596 3.352 ( 0.424 -0.586 0.778) 1.063 3.438 ( -3.484 -5.383 -2.643) 6.936 3.506 ( -5.816 -4.029 -2.365) 7.460 3.597 ( 1.616 0.864 2.521) 3.117 3.688 ( -6.548 2.885 -6.210) 9.475 3.772 ( -1.030 -7.176 7.003) 10.080 3.869 ( -1.285 3.382 2.455) 4.372 3.936 ( -2.191 -1.471 -2.725) 3.793 3.949 ( -1.355 0.414 1.271) 1.903 4.031 ( -0.077 -2.082 -3.908) 4.429 4.144 ( 0.156 -2.584 -0.484) 2.633 4.167 ( 1.650 -1.005 0.466) 1.988 4.222 ( 0.019 -4.997 -1.544) 5.230 4.286 ( 0.226 -0.519 -1.725) 1.816 4.337 ( 2.488 -1.303 -2.582) 3.815 4.462 ( 1.805 -2.122 -0.261) 2.798 4.622 ( -3.116 4.542 1.526) 5.716 4.670 ( 2.896 2.562 2.328) 4.513 4.691 ( -1.726 -1.926 2.902) 3.887 4.832 ( -2.762 0.356 -0.861) 2.915 4.903 ( 0.423 1.401 -0.501) 1.547 4.982 ( 0.746 4.265 1.238) 4.504 5.080 ( 2.747 -3.052 -2.938) 5.049 5.264 ( 0.329 0.332 -1.893) 1.950 5.298 ( 3.284 4.946 3.493) 6.888 5.369 ( 1.925 1.171 2.596) 3.438 5.455 ( -0.638 3.758 1.109) 3.970 5.513 ( 1.891 -2.443 -2.652) 4.072 5.588 ( -0.147 3.071 1.404) 3.380 5.653 ( -0.760 2.212 -0.128) 2.343 5.702 ( 2.513 1.137 2.615) 3.801 5.874 ( 0.768 -1.180 -0.462) 1.481 5.995 ( -1.371 1.042 0.966) 1.975 6.025 ( 1.755 -1.240 -0.121) 2.152 6.075 ( -4.384 -3.767 3.068) 6.544 6.229 ( 1.611 0.968 -5.961) 6.250 6.382 ( 2.573 -3.283 -0.854) 4.258 6.465 ( 2.850 -6.088 -0.488) 6.740 6.564 ( 1.290 -1.994 2.419) 3.390 6.645 ( -3.767 -7.522 -1.533) 8.551 6.676 ( 0.445 1.091 0.260) 1.206 6.772 ( -1.643 1.661 -0.716) 2.443 7.294 ( -0.875 0.031 2.251) 2.415 7.345 ( 2.518 -0.409 -0.694) 2.644 7.372 ( -2.114 0.436 -0.558) 2.230 7.456 ( 0.466 -2.287 0.031) 2.334 7.505 ( -2.881 1.658 -0.687) 3.394 7.581 ( -5.562 -2.402 0.729) 6.102 9.644 ( 0.966 0.724 0.751) 1.422 9.719 ( 0.324 0.530 -1.301) 1.442 10.380 ( -0.828 -0.972 0.443) 1.352 10.432 ( -1.780 -3.249 -0.218) 3.711 10.894 ( 0.164 -0.093 -0.946) 0.965 10.906 ( -1.057 -0.258 0.802) 1.352 11.096 ( -0.373 -1.995 3.105) 3.709 11.204 ( 0.396 0.600 -3.538) 3.611 11.406 ( 1.154 0.637 3.201) 3.462 11.504 ( 1.278 1.239 -4.470) 4.811 11.827 ( 2.262 3.374 0.330) 4.075 11.854 ( -2.601 2.807 4.549) 5.944 11.973 ( 1.847 2.352 -3.308) 4.459 12.063 ( -1.377 5.309 -1.345) 5.647 12.133 ( 2.875 -0.201 5.242) 5.982 12.417 ( -2.284 -5.600 -3.728) 7.105 ======================= Grid point 70 (33/44) ======================= q-point: (-0.29 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( -1.805 10.857 9.888) 14.795 1.102 ( 3.474 12.137 -4.587) 13.432 1.266 ( 4.497 10.819 4.612) 12.591 1.511 ( -3.166 10.101 -11.278) 15.468 1.581 ( -4.884 15.690 1.173) 16.474 1.651 ( 6.263 11.505 -4.262) 13.774 1.776 ( 2.519 3.424 8.009) 9.067 1.907 ( -1.713 1.015 -0.900) 2.185 1.918 ( -4.698 1.321 8.040) 9.405 2.029 ( 1.279 3.184 0.847) 3.534 2.119 ( -1.561 5.092 -1.623) 5.568 2.184 ( 1.198 -0.357 -11.147) 11.217 2.342 ( -6.792 -5.374 3.679) 9.409 2.430 ( 4.462 -6.474 -3.765) 8.718 2.599 ( 0.509 5.831 4.374) 7.307 2.616 ( -0.072 3.365 0.606) 3.419 2.640 ( -0.763 -1.283 -0.179) 1.504 2.783 ( -0.357 3.403 0.345) 3.439 2.850 ( -2.108 1.186 -2.454) 3.445 2.960 ( 4.934 0.963 -1.565) 5.265 3.010 ( 1.450 -2.610 2.916) 4.174 3.046 ( 1.799 -1.763 -4.741) 5.369 3.135 ( 1.531 -7.058 -0.682) 7.254 3.163 ( -4.921 -1.289 0.311) 5.096 3.287 ( -3.266 -3.781 0.646) 5.037 3.360 ( -2.659 1.019 -6.184) 6.808 3.403 ( 3.346 -0.663 3.611) 4.967 3.456 ( 2.591 -4.905 -1.736) 5.812 3.580 ( -0.187 -5.123 -0.674) 5.170 3.608 ( -0.534 -3.514 -2.537) 4.367 3.665 ( 5.144 -4.651 8.197) 10.737 3.834 ( -1.069 0.833 1.813) 2.263 3.858 ( -3.636 -0.484 -0.556) 3.710 3.916 ( 0.863 -4.711 -1.832) 5.128 3.929 ( 1.266 -1.305 3.859) 4.266 4.000 ( -4.059 -1.803 -3.263) 5.511 4.186 ( -2.315 -1.265 3.982) 4.777 4.209 ( 0.744 -1.369 2.039) 2.566 4.278 ( 1.247 -3.261 -2.511) 4.300 4.307 ( 1.915 -1.187 -3.337) 4.027 4.367 ( 3.170 2.067 -0.746) 3.857 4.410 ( -4.530 1.924 -3.941) 6.305 4.593 ( 2.448 5.429 5.579) 8.161 4.682 ( 0.425 1.300 -0.462) 1.444 4.699 ( 0.823 0.463 3.313) 3.445 4.752 ( -1.510 0.737 -2.905) 3.356 4.903 ( 1.056 0.361 2.110) 2.387 4.958 ( -0.876 1.024 -1.562) 2.063 5.133 ( 2.198 1.878 1.406) 3.215 5.190 ( -4.457 -0.313 -1.655) 4.765 5.323 ( -0.056 2.003 -0.766) 2.145 5.340 ( 0.006 6.690 -0.262) 6.695 5.422 ( 1.462 -1.025 3.364) 3.808 5.483 ( -2.733 1.824 -0.617) 3.344 5.573 ( -1.401 0.069 0.623) 1.535 5.654 ( 1.909 -0.779 -4.530) 4.977 5.766 ( 3.773 1.844 5.936) 7.271 5.877 ( -1.650 3.258 -2.535) 4.445 5.937 ( -0.682 -0.629 5.721) 5.796 6.084 ( 0.695 -0.386 -5.253) 5.313 6.113 ( 0.402 -3.163 3.204) 4.520 6.214 ( 0.261 -4.334 -4.903) 6.549 6.454 ( 0.517 -0.901 3.577) 3.724 6.516 ( -1.198 2.405 -1.236) 2.957 6.617 ( -2.371 -4.011 1.712) 4.964 6.665 ( 1.687 -3.084 -1.721) 3.914 6.715 ( 1.175 -2.515 1.237) 3.039 6.750 ( -0.426 -2.960 -2.306) 3.776 7.293 ( -0.561 -0.092 2.023) 2.101 7.328 ( -0.234 1.419 -0.512) 1.527 7.399 ( 1.443 0.190 1.944) 2.429 7.450 ( -1.600 -0.628 -2.087) 2.704 7.540 ( -2.709 -4.360 0.788) 5.194 7.557 ( 4.020 -4.725 -0.752) 6.249 9.653 ( 0.813 0.675 1.334) 1.702 9.696 ( -0.983 0.990 -2.154) 2.566 10.413 ( 2.225 -2.274 2.333) 3.946 10.457 ( -1.954 -4.412 -1.275) 4.991 10.887 ( -1.302 -0.136 0.917) 1.598 10.911 ( 1.041 -0.753 -1.006) 1.632 11.128 ( -0.472 -1.626 2.589) 3.094 11.194 ( 0.804 0.239 -2.653) 2.783 11.420 ( -0.644 -0.136 2.124) 2.224 11.479 ( 0.094 1.735 -2.800) 3.295 11.772 ( -2.547 4.136 3.648) 6.075 11.825 ( 2.900 3.517 -0.625) 4.601 11.940 ( 1.171 4.820 -1.138) 5.089 11.953 ( -1.993 3.655 -2.453) 4.832 12.216 ( 2.513 -0.177 8.853) 9.204 12.425 ( -1.818 -3.649 -8.292) 9.240 ======================= Grid point 71 (34/44) ======================= q-point: (-0.14 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 3.283 4.748 3.044) 6.526 0.990 ( 6.551 11.457 -2.542) 13.440 1.169 ( -1.749 9.859 -3.671) 10.665 1.268 ( 0.302 13.393 -6.577) 14.924 1.417 ( 5.108 7.136 3.442) 9.427 1.600 ( 7.462 8.987 -6.665) 13.449 1.816 ( 3.776 5.198 7.915) 10.195 1.849 ( 1.381 5.348 5.940) 8.111 1.953 ( 2.521 -3.218 5.812) 7.105 1.967 ( -5.408 -1.485 -2.511) 6.145 2.031 ( 4.519 5.077 4.032) 7.902 2.244 ( 3.150 -3.119 -4.658) 6.430 2.302 ( -8.069 -5.491 2.242) 10.015 2.493 ( -4.129 -5.823 -0.856) 7.190 2.547 ( -0.862 4.418 3.951) 5.989 2.575 ( 1.647 1.838 -2.337) 3.399 2.678 ( 0.580 2.058 -2.990) 3.676 2.710 ( -0.104 0.053 -4.698) 4.700 2.805 ( -1.639 -0.687 3.898) 4.284 2.946 ( -0.775 1.091 -6.383) 6.522 3.044 ( -4.674 -1.164 2.148) 5.275 3.102 ( -0.085 0.209 -5.539) 5.544 3.159 ( 3.455 -2.274 -1.357) 4.353 3.211 ( -4.157 -1.934 -2.582) 5.262 3.266 ( 1.499 -3.846 1.245) 4.312 3.307 ( -1.806 -2.013 0.817) 2.825 3.456 ( 1.094 -0.276 2.775) 2.996 3.572 ( 4.461 -1.704 -1.369) 4.968 3.581 ( -2.335 -2.281 1.792) 3.724 3.677 ( 0.113 -3.690 -2.463) 4.438 3.781 ( -3.127 -3.195 -3.574) 5.723 3.835 ( 0.862 -1.278 2.914) 3.296 3.857 ( 3.288 1.219 2.062) 4.068 3.934 ( -3.853 -1.150 1.853) 4.428 4.013 ( 7.245 -3.736 2.895) 8.650 4.067 ( 2.468 -6.112 -1.175) 6.696 4.145 ( -4.431 0.518 3.171) 5.473 4.195 ( -2.945 0.832 -0.801) 3.163 4.268 ( -1.712 3.066 -1.716) 3.909 4.333 ( 1.452 0.950 -1.963) 2.620 4.395 ( 4.051 -1.549 -1.337) 4.538 4.424 ( 2.466 -2.764 2.085) 4.250 4.525 ( -1.318 5.072 4.375) 6.826 4.644 ( 1.821 1.562 -5.843) 6.316 4.725 ( 2.278 1.649 1.691) 3.282 4.784 ( 3.143 -1.423 -0.407) 3.474 4.889 ( -2.227 1.389 -1.315) 2.936 4.942 ( 1.242 0.422 2.846) 3.134 5.099 ( -3.664 1.276 -1.853) 4.299 5.134 ( -1.994 3.086 2.780) 4.607 5.236 ( 0.411 4.778 -0.891) 4.877 5.303 ( -1.431 -0.840 2.107) 2.682 5.397 ( -0.279 1.647 -1.314) 2.125 5.486 ( 1.074 3.250 1.101) 3.596 5.579 ( -3.491 -2.320 -2.374) 4.817 5.637 ( -2.774 -2.735 2.349) 4.549 5.709 ( -3.542 7.772 1.374) 8.651 5.811 ( 2.586 1.292 -1.249) 3.149 5.972 ( -2.264 0.456 -1.378) 2.689 6.052 ( 2.168 -0.993 0.948) 2.566 6.209 ( 0.163 -4.526 -0.346) 4.542 6.287 ( 2.552 -4.023 -2.982) 5.620 6.422 ( -2.504 4.452 0.445) 5.127 6.448 ( -1.788 1.863 2.655) 3.704 6.606 ( -4.102 -2.765 1.429) 5.149 6.700 ( -0.653 1.489 0.931) 1.873 6.759 ( 1.383 -0.408 3.347) 3.645 6.828 ( 3.088 -4.467 -6.298) 8.317 7.301 ( -0.080 -1.179 2.050) 2.366 7.340 ( 0.622 -2.607 -0.104) 2.682 7.385 ( -2.301 -0.094 0.815) 2.443 7.437 ( 0.466 1.500 -1.073) 1.902 7.562 ( -1.117 -5.403 -0.485) 5.539 7.755 ( 6.508 -6.872 -0.755) 9.495 9.649 ( -1.501 0.935 -1.443) 2.282 9.661 ( 0.341 0.702 1.171) 1.407 10.472 ( -1.824 -3.392 -3.221) 5.021 10.544 ( 3.736 -7.117 4.206) 9.072 10.874 ( -1.097 -0.251 1.073) 1.555 10.936 ( 1.045 -0.368 -0.642) 1.281 11.143 ( -0.527 -0.627 1.462) 1.676 11.203 ( 1.147 -0.529 -1.789) 2.190 11.395 ( -3.340 0.072 1.069) 3.508 11.444 ( -0.441 1.321 -1.105) 1.778 11.710 ( 0.221 3.074 2.364) 3.885 11.818 ( 0.149 2.245 1.962) 2.985 11.879 ( 2.641 2.787 -3.498) 5.194 11.909 ( 0.707 2.991 0.430) 3.103 12.251 ( -2.081 1.459 2.344) 3.457 12.407 ( 2.444 1.040 -4.477) 5.205 ======================= Grid point 75 (35/44) ======================= q-point: ( 0.43 0.43 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( 1.036 -0.000 -3.541) 3.689 1.308 ( -0.512 0.000 3.539) 3.576 1.481 ( 0.633 -0.000 0.749) 0.980 1.815 ( 5.379 -0.000 6.603) 8.517 1.837 ( 2.749 -0.000 -1.622) 3.192 1.868 ( 11.513 -0.000 -5.890) 12.933 1.959 ( 0.727 -0.000 0.580) 0.930 1.996 ( 3.374 -0.000 -8.313) 8.972 2.023 ( -4.084 0.000 -1.015) 4.208 2.195 ( -3.553 0.000 -2.646) 4.430 2.206 ( 2.831 -0.000 2.067) 3.505 2.332 ( -4.906 0.000 -2.983) 5.742 2.416 ( 5.056 -0.000 0.547) 5.085 2.442 ( -0.396 0.000 -0.589) 0.710 2.491 ( -4.237 0.000 -5.131) 6.654 2.534 ( 1.038 -0.000 3.176) 3.342 2.622 ( -4.168 0.000 5.353) 6.784 2.677 ( 0.402 -0.000 -3.583) 3.606 2.761 ( 1.025 -0.000 6.687) 6.765 2.853 ( 6.998 -0.000 3.309) 7.741 3.004 ( -0.712 0.000 -0.559) 0.906 3.040 ( -1.633 0.000 -0.545) 1.721 3.056 ( -4.587 0.000 1.514) 4.830 3.205 ( -4.112 0.000 7.988) 8.984 3.232 ( -3.014 0.000 -2.194) 3.728 3.283 ( 3.377 -0.000 2.001) 3.926 3.314 ( -3.010 0.000 4.821) 5.684 3.364 ( -2.062 0.000 -5.739) 6.098 3.555 ( -1.513 0.000 -2.412) 2.847 3.579 ( -2.822 0.000 5.746) 6.402 3.629 ( -0.116 0.000 3.157) 3.159 3.737 ( -0.517 0.000 -7.438) 7.456 3.859 ( -6.704 0.000 -4.518) 8.084 3.903 ( 1.892 -0.000 5.246) 5.577 4.008 ( -0.280 0.000 -8.654) 8.659 4.015 ( 0.813 -0.000 0.347) 0.884 4.095 ( 0.852 -0.000 -3.168) 3.280 4.155 ( 2.143 -0.000 2.660) 3.416 4.160 ( -0.919 0.000 -2.772) 2.921 4.274 ( 0.709 -0.000 -2.408) 2.510 4.305 ( 1.392 -0.000 -0.055) 1.393 4.433 ( 2.374 -0.000 0.913) 2.543 4.613 ( -0.649 0.000 -3.017) 3.086 4.691 ( -0.635 0.000 4.951) 4.992 4.713 ( -2.399 0.000 2.594) 3.534 4.824 ( -0.336 0.000 -0.370) 0.500 4.967 ( 2.367 -0.000 -0.961) 2.555 4.997 ( 4.600 -0.000 -1.125) 4.736 5.106 ( 1.881 -0.000 -0.942) 2.104 5.304 ( -3.787 0.000 2.027) 4.296 5.328 ( -1.950 0.000 0.562) 2.030 5.406 ( 2.034 -0.000 4.517) 4.953 5.456 ( 2.707 -0.000 -0.065) 2.708 5.482 ( 3.143 -0.000 2.731) 4.163 5.664 ( 3.197 -0.000 -3.088) 4.445 5.691 ( -1.867 0.000 2.109) 2.817 5.730 ( -0.769 0.000 0.397) 0.866 5.840 ( -0.527 0.000 -2.300) 2.360 5.968 ( -2.122 0.000 2.370) 3.181 6.045 ( 0.706 -0.000 -2.363) 2.466 6.069 ( 0.972 -0.000 0.188) 0.990 6.181 ( -1.096 0.000 1.577) 1.921 6.277 ( -2.315 0.000 5.984) 6.416 6.429 ( 3.880 -0.000 -4.748) 6.132 6.511 ( -2.284 0.000 -1.935) 2.994 6.514 ( 1.999 -0.000 -5.743) 6.080 6.696 ( 2.153 -0.000 2.443) 3.256 6.807 ( -1.798 0.000 -0.112) 1.802 7.293 ( -0.696 0.000 3.112) 3.189 7.331 ( 1.003 -0.000 -2.726) 2.905 7.361 ( -2.208 0.000 0.799) 2.348 7.453 ( 0.672 -0.000 0.950) 1.164 7.541 ( -3.072 0.000 0.569) 3.124 7.542 ( -5.490 0.000 -1.394) 5.665 9.656 ( 1.006 -0.000 0.800) 1.285 9.726 ( 0.304 -0.000 -1.144) 1.184 10.356 ( -1.087 0.000 1.146) 1.580 10.397 ( -1.634 0.000 -1.463) 2.193 10.890 ( -0.129 0.000 -0.890) 0.899 10.905 ( -1.255 0.000 0.667) 1.421 11.066 ( -0.134 0.000 3.970) 3.972 11.213 ( 0.420 -0.000 -4.722) 4.741 11.417 ( 0.564 -0.000 4.175) 4.213 11.524 ( 1.766 -0.000 -5.215) 5.506 11.884 ( 3.406 -0.000 -1.997) 3.948 11.896 ( -3.151 0.000 6.089) 6.856 12.000 ( 3.501 -0.000 0.289) 3.513 12.113 ( 2.446 -0.000 2.206) 3.294 12.232 ( 1.264 -0.000 -2.363) 2.680 12.258 ( -5.596 0.000 -1.811) 5.882 ======================= Grid point 76 (36/44) ======================= q-point: (-0.43 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.206 ( -0.520 10.097 3.955) 10.857 1.311 ( 1.047 2.885 -3.467) 4.630 1.518 ( 5.298 5.499 6.369) 9.944 1.733 ( -5.702 5.295 -9.452) 12.243 1.855 ( -1.935 1.309 2.357) 3.319 1.877 ( -0.736 5.707 0.858) 5.818 1.949 ( 1.259 2.598 2.111) 3.577 2.033 ( 2.941 2.561 -0.899) 4.002 2.061 ( -1.046 10.577 -0.320) 10.633 2.094 ( 2.052 -4.373 -6.678) 8.242 2.142 ( 1.641 6.714 -1.305) 7.034 2.188 ( -2.885 7.003 -2.231) 7.896 2.371 ( -0.890 3.332 -2.120) 4.049 2.406 ( 3.395 4.051 -6.440) 8.331 2.540 ( -1.681 -5.002 5.601) 7.695 2.600 ( -2.635 -3.755 2.194) 5.085 2.665 ( 1.319 -8.591 3.053) 9.213 2.764 ( 1.336 -8.462 -4.258) 9.567 2.861 ( 1.154 1.247 5.645) 5.895 2.875 ( 0.114 1.434 3.499) 3.784 2.927 ( -3.618 -0.531 0.790) 3.741 3.006 ( 3.241 -1.682 5.118) 6.286 3.061 ( -4.003 2.053 -4.786) 6.568 3.201 ( -1.675 -2.592 6.613) 7.298 3.215 ( 0.017 0.285 -5.949) 5.956 3.266 ( -2.630 -4.345 2.309) 5.579 3.362 ( 1.715 -2.541 0.959) 3.212 3.397 ( 3.712 -3.098 3.784) 6.139 3.478 ( 1.845 5.041 -1.454) 5.562 3.599 ( 0.048 3.480 -5.940) 6.885 3.655 ( -1.590 -7.195 5.211) 9.025 3.676 ( -0.469 2.123 -0.060) 2.175 3.814 ( -1.398 -2.044 -2.914) 3.825 3.945 ( -0.604 -0.811 -8.485) 8.545 3.973 ( -0.161 -1.229 3.090) 3.330 4.010 ( 1.934 5.108 1.648) 5.705 4.079 ( -0.585 -2.030 -1.313) 2.488 4.156 ( 0.508 -2.942 -5.904) 6.616 4.200 ( 0.086 -0.888 3.798) 3.902 4.285 ( 0.494 -1.227 -2.363) 2.708 4.370 ( 3.580 -1.467 2.400) 4.553 4.432 ( -2.950 -0.950 -2.568) 4.025 4.633 ( 2.042 0.137 0.848) 2.215 4.647 ( -2.465 -0.876 0.380) 2.644 4.734 ( 1.240 0.072 4.677) 4.839 4.803 ( -1.199 1.577 -0.495) 2.042 4.970 ( 1.873 3.732 0.285) 4.185 5.023 ( -1.639 1.979 -4.179) 4.906 5.130 ( 6.165 0.664 1.057) 6.290 5.172 ( -7.465 -0.579 -1.936) 7.733 5.362 ( -2.139 -0.312 5.779) 6.170 5.449 ( 0.633 4.350 4.340) 6.177 5.480 ( 3.199 -1.628 -4.340) 5.632 5.526 ( -1.129 4.249 0.734) 4.458 5.635 ( 2.452 -5.057 3.857) 6.816 5.667 ( -4.400 4.501 0.003) 6.294 5.770 ( 2.036 3.792 -1.679) 4.620 5.797 ( 1.970 -5.295 -3.538) 6.665 5.985 ( -1.871 -4.568 3.632) 6.129 6.012 ( -2.072 2.115 0.314) 2.978 6.083 ( 2.470 4.796 4.114) 6.784 6.204 ( -0.591 -4.164 -4.956) 6.500 6.336 ( -0.888 -5.836 2.646) 6.469 6.431 ( 2.123 0.003 -5.098) 5.522 6.494 ( -2.454 -3.894 0.918) 4.694 6.560 ( 1.530 -3.951 -3.469) 5.475 6.724 ( 1.037 2.183 2.814) 3.710 6.772 ( -0.745 0.711 -1.400) 1.738 7.291 ( -1.829 -0.154 2.893) 3.426 7.348 ( 1.171 -0.009 -1.394) 1.820 7.384 ( 4.308 -1.625 1.470) 4.833 7.431 ( -4.042 0.192 -1.224) 4.227 7.496 ( 1.605 0.221 -0.073) 1.622 7.505 ( -1.333 0.021 -0.409) 1.395 9.672 ( 0.721 0.479 1.486) 1.720 9.714 ( -0.771 0.300 -1.859) 2.035 10.360 ( -0.125 -1.435 1.103) 1.814 10.388 ( 0.279 -0.838 -1.122) 1.428 10.884 ( -1.349 -0.050 0.244) 1.372 10.896 ( 1.040 -0.316 -0.596) 1.240 11.090 ( -0.046 -0.867 4.263) 4.351 11.199 ( 0.381 0.074 -4.748) 4.763 11.427 ( -1.078 0.356 3.663) 3.835 11.521 ( 1.031 0.929 -4.365) 4.580 11.853 ( -3.121 1.512 3.689) 5.063 11.912 ( 2.896 2.092 -1.476) 3.866 12.040 ( 2.030 3.199 1.775) 4.184 12.108 ( -1.827 5.878 -3.032) 6.861 12.168 ( 0.738 -2.393 5.334) 5.893 12.291 ( -0.830 -5.570 -4.603) 7.273 ======================= Grid point 77 (37/44) ======================= q-point: (-0.29 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( 0.627 12.192 7.060) 14.102 1.240 ( 2.132 7.397 -7.345) 10.640 1.448 ( -6.188 9.685 -3.986) 12.165 1.558 ( 2.291 7.249 1.386) 7.728 1.724 ( -4.282 12.886 -0.273) 13.581 1.800 ( -3.219 -1.825 -0.967) 3.825 1.894 ( 2.402 8.752 6.466) 11.144 1.955 ( 0.812 3.690 0.747) 3.851 1.977 ( 0.526 1.471 3.957) 4.254 2.028 ( -1.807 5.169 -1.201) 5.606 2.139 ( -0.475 2.782 -9.746) 10.146 2.176 ( 5.310 2.234 2.054) 6.116 2.298 ( -1.893 2.210 -4.650) 5.485 2.401 ( 1.858 -0.456 -4.559) 4.944 2.590 ( -0.642 -4.514 3.599) 5.809 2.653 ( 1.705 0.650 6.102) 6.369 2.681 ( -4.450 2.847 3.692) 6.445 2.803 ( -1.244 2.236 -4.444) 5.128 2.840 ( -0.202 1.091 2.945) 3.147 2.920 ( -2.113 -5.355 -1.394) 5.923 2.960 ( -0.535 -2.330 -3.345) 4.111 3.008 ( 2.374 -4.428 1.697) 5.303 3.070 ( -2.599 -3.625 -0.646) 4.507 3.165 ( -3.384 -1.732 1.582) 4.117 3.241 ( 2.593 1.371 3.487) 4.557 3.316 ( 2.922 -0.293 0.526) 2.983 3.434 ( 3.384 -1.444 -1.134) 3.849 3.456 ( 0.197 -0.053 -0.247) 0.320 3.531 ( 2.537 -4.393 -4.308) 6.656 3.599 ( 4.936 -2.142 -1.990) 5.737 3.662 ( 0.394 -0.008 -0.122) 0.413 3.782 ( 1.826 -4.103 1.684) 4.797 3.802 ( -1.934 -3.796 6.341) 7.639 3.912 ( -1.713 -1.855 -2.206) 3.353 3.960 ( 0.892 2.096 0.936) 2.462 3.992 ( 2.676 2.635 -0.051) 3.756 4.121 ( -0.948 -2.564 0.997) 2.910 4.200 ( -0.926 -0.181 0.602) 1.119 4.249 ( 3.588 -6.515 -3.725) 8.318 4.304 ( 0.619 -2.647 -3.548) 4.470 4.341 ( -4.657 0.861 -2.901) 5.554 4.431 ( 1.516 0.481 1.308) 2.059 4.638 ( -1.477 -1.623 1.489) 2.652 4.715 ( 3.871 1.796 -0.728) 4.329 4.738 ( -0.446 0.986 -1.206) 1.620 4.771 ( 1.533 0.882 4.546) 4.878 4.910 ( -2.303 1.371 -0.844) 2.810 4.978 ( 0.377 1.715 0.399) 1.801 5.068 ( -5.582 0.160 -2.168) 5.990 5.215 ( 2.821 2.326 1.450) 3.933 5.329 ( -2.258 1.227 2.627) 3.675 5.363 ( -4.287 3.644 2.838) 6.302 5.433 ( -4.565 1.708 1.280) 5.039 5.496 ( 2.604 2.845 -0.763) 3.932 5.587 ( 1.771 1.723 -2.502) 3.517 5.711 ( -3.098 1.684 2.250) 4.183 5.774 ( 3.671 -0.905 -4.138) 5.606 5.889 ( 2.161 -1.432 -2.445) 3.564 5.936 ( -4.823 1.829 4.686) 6.969 6.054 ( -0.718 -1.110 -0.574) 1.441 6.094 ( 2.348 -4.358 5.172) 7.160 6.169 ( 0.403 0.000 -5.839) 5.853 6.383 ( -3.118 -5.080 -0.688) 6.000 6.457 ( -2.391 -2.372 -0.277) 3.379 6.581 ( 0.991 -7.684 1.340) 7.863 6.596 ( -0.734 -0.527 1.025) 1.366 6.712 ( 1.008 0.189 -1.705) 1.990 6.777 ( 2.955 0.074 -0.937) 3.101 7.283 ( -1.214 -0.835 2.676) 3.055 7.349 ( -0.365 1.386 -1.356) 1.973 7.378 ( -0.480 -0.022 -0.244) 0.539 7.461 ( 0.568 -1.120 0.145) 1.264 7.495 ( 2.334 1.638 -0.376) 2.876 7.594 ( 7.039 -4.296 -0.004) 8.246 9.673 ( -0.807 0.792 0.230) 1.155 9.683 ( -0.566 0.664 -0.453) 0.983 10.394 ( 0.605 -2.142 -0.319) 2.249 10.423 ( 1.967 -2.419 0.271) 3.130 10.871 ( -0.432 0.022 0.564) 0.710 10.923 ( 1.546 -0.497 -0.394) 1.671 11.117 ( -0.130 -0.993 3.362) 3.508 11.187 ( 0.175 -0.537 -4.020) 4.059 11.403 ( -2.872 0.611 3.440) 4.522 11.494 ( 0.229 1.712 -3.961) 4.321 11.795 ( -1.851 2.474 2.315) 3.861 11.898 ( -0.645 3.022 1.925) 3.641 11.983 ( 0.501 3.978 -3.213) 5.138 12.031 ( 1.050 5.878 0.080) 5.972 12.217 ( -2.407 -3.112 2.366) 4.591 12.352 ( 2.593 -4.076 -2.378) 5.385 ======================= Grid point 78 (38/44) ======================= q-point: (-0.14 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( 0.509 9.765 2.778) 10.166 1.134 ( 0.627 5.125 -7.669) 9.245 1.202 ( -3.176 8.870 -3.829) 10.170 1.483 ( 1.213 8.827 2.440) 9.237 1.579 ( 2.915 6.272 3.780) 7.882 1.794 ( -3.421 -2.100 -7.446) 8.459 1.829 ( 2.416 10.613 1.731) 11.021 1.907 ( -0.855 -2.348 -0.946) 2.672 1.961 ( 1.326 4.123 3.902) 5.830 2.045 ( 3.333 -2.205 2.850) 4.909 2.061 ( 0.358 0.087 3.062) 3.084 2.218 ( -3.226 0.700 -1.856) 3.787 2.269 ( 2.799 -1.214 0.938) 3.192 2.382 ( -0.626 2.679 -3.296) 4.293 2.553 ( -3.666 0.285 1.205) 3.869 2.610 ( -1.607 0.962 1.519) 2.411 2.671 ( -1.218 4.473 -4.153) 6.224 2.760 ( 2.201 -1.392 6.777) 7.260 2.837 ( 1.048 3.597 1.135) 3.915 2.911 ( -1.811 0.981 -4.689) 5.121 2.968 ( -1.607 -2.052 1.708) 3.116 3.052 ( -5.139 -1.696 2.324) 5.889 3.113 ( 3.039 -3.867 -4.524) 6.682 3.188 ( 4.493 -0.426 1.965) 4.922 3.259 ( 0.904 1.020 -2.130) 2.529 3.392 ( 6.155 0.940 0.735) 6.269 3.446 ( 1.364 -1.313 -1.723) 2.560 3.538 ( -0.579 -2.792 2.372) 3.709 3.578 ( -0.089 -7.005 -4.895) 8.546 3.636 ( 3.930 1.901 -6.478) 7.812 3.731 ( -5.238 0.553 7.510) 9.173 3.779 ( 4.486 -3.647 0.343) 5.791 3.873 ( -0.972 0.863 -0.729) 1.490 3.944 ( 0.175 -4.540 2.824) 5.350 3.986 ( 0.058 -3.408 4.880) 5.952 4.050 ( 0.494 -2.455 -1.425) 2.881 4.096 ( -3.508 0.259 2.077) 4.085 4.194 ( 1.822 1.041 -1.297) 2.467 4.284 ( 1.669 -0.806 -1.885) 2.643 4.344 ( 1.709 -1.874 -0.986) 2.721 4.405 ( 2.711 -3.820 -0.897) 4.769 4.446 ( 0.779 -1.765 1.195) 2.270 4.550 ( -4.007 4.778 0.725) 6.278 4.671 ( -0.101 4.437 -5.635) 7.173 4.765 ( -0.600 -2.512 -0.365) 2.609 4.817 ( 0.083 -0.942 -0.970) 1.355 4.881 ( 0.777 1.165 1.624) 2.144 4.965 ( -0.929 3.700 -1.961) 4.289 5.003 ( -0.681 -3.172 5.510) 6.394 5.176 ( -2.609 2.584 2.570) 4.482 5.242 ( -4.211 0.692 2.800) 5.104 5.307 ( 2.211 2.958 -2.988) 4.750 5.419 ( -0.970 -0.634 1.051) 1.564 5.484 ( -2.820 0.175 -1.069) 3.021 5.567 ( 2.196 4.331 -1.259) 5.017 5.649 ( -1.037 1.249 0.644) 1.747 5.741 ( -2.650 7.300 2.590) 8.186 5.822 ( -1.384 -0.754 -3.655) 3.981 5.908 ( -2.512 -0.817 -0.710) 2.736 6.063 ( 0.947 -0.836 -1.667) 2.091 6.179 ( 1.652 -1.924 0.239) 2.547 6.271 ( 4.158 -5.696 -0.121) 7.053 6.391 ( -3.596 -4.055 1.230) 5.558 6.428 ( -1.900 0.950 -0.429) 2.167 6.538 ( -3.429 0.816 3.458) 4.937 6.673 ( -0.901 -0.258 -2.761) 2.916 6.755 ( 0.996 -5.083 2.220) 5.635 6.848 ( 4.766 -0.743 -2.546) 5.454 7.297 ( 0.048 -1.121 1.927) 2.229 7.319 ( -0.750 0.538 0.524) 1.062 7.384 ( 1.679 1.051 -0.403) 2.021 7.476 ( -0.843 -1.674 -1.047) 2.147 7.520 ( 3.335 0.909 1.095) 3.626 7.759 ( 4.558 -4.384 -1.902) 6.604 9.634 ( -1.212 0.905 -1.240) 1.956 9.677 ( -0.297 0.493 1.505) 1.611 10.431 ( 1.562 -1.152 -1.499) 2.452 10.506 ( 0.861 -4.705 1.446) 4.997 10.872 ( 0.231 0.199 0.766) 0.825 10.942 ( 0.365 -0.060 -0.987) 1.054 11.141 ( 0.379 -0.498 2.299) 2.382 11.190 ( 0.219 -1.481 -2.617) 3.015 11.357 ( -3.023 0.867 3.196) 4.484 11.460 ( 0.729 1.443 -3.839) 4.166 11.758 ( 0.098 2.005 1.684) 2.620 11.848 ( -1.326 2.099 2.784) 3.730 11.944 ( 1.102 2.685 -2.441) 3.792 11.960 ( -1.098 4.251 2.016) 4.831 12.198 ( -2.084 -0.980 -5.654) 6.105 12.449 ( 3.206 -2.154 2.726) 4.728 ======================= Grid point 83 (39/44) ======================= q-point: (-0.43 -0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( -1.634 0.000 -0.646) 1.757 1.374 ( 4.399 -0.000 -1.045) 4.521 1.595 ( -9.666 0.000 -9.169) 13.322 1.672 ( 3.710 -0.000 8.435) 9.215 1.732 ( -9.908 0.000 4.645) 10.943 1.933 ( -1.697 0.000 -1.540) 2.292 1.962 ( -1.580 0.000 -3.453) 3.797 2.074 ( -0.606 0.000 -4.437) 4.478 2.092 ( -1.118 0.000 -8.219) 8.294 2.093 ( 1.293 -0.000 4.870) 5.039 2.244 ( 3.498 -0.000 3.469) 4.926 2.259 ( -0.876 0.000 -4.512) 4.596 2.342 ( -0.547 0.000 1.371) 1.477 2.437 ( 0.139 -0.000 -0.124) 0.187 2.527 ( -1.759 0.000 0.704) 1.895 2.580 ( 2.435 -0.000 -0.964) 2.619 2.617 ( 4.279 -0.000 -1.053) 4.407 2.699 ( 3.683 -0.000 -2.427) 4.411 2.863 ( -4.073 0.000 11.011) 11.740 2.863 ( -3.240 0.000 1.907) 3.760 2.964 ( -1.879 0.000 -1.290) 2.279 2.988 ( 1.496 -0.000 -0.144) 1.503 3.057 ( 0.259 -0.000 -5.489) 5.495 3.058 ( -3.375 0.000 11.147) 11.646 3.257 ( 3.939 -0.000 3.625) 5.353 3.290 ( 0.317 -0.000 -1.573) 1.605 3.356 ( 1.904 -0.000 -2.437) 3.092 3.453 ( 4.040 -0.000 3.772) 5.527 3.542 ( -2.158 0.000 5.110) 5.547 3.637 ( 6.165 -0.000 1.589) 6.366 3.641 ( 2.859 -0.000 -8.369) 8.843 3.741 ( 4.894 -0.000 -4.016) 6.331 3.772 ( 0.452 -0.000 4.248) 4.272 3.871 ( -2.601 0.000 -8.888) 9.260 3.998 ( 0.874 -0.000 5.582) 5.650 4.028 ( -1.168 0.000 -1.257) 1.716 4.102 ( 1.428 -0.000 -9.210) 9.320 4.109 ( 1.878 -0.000 2.174) 2.873 4.209 ( -0.648 0.000 3.712) 3.768 4.226 ( -3.269 0.000 -2.616) 4.187 4.347 ( -4.351 0.000 -2.853) 5.203 4.431 ( 3.270 -0.000 1.664) 3.669 4.572 ( -3.744 0.000 -0.976) 3.870 4.723 ( 6.216 -0.000 1.350) 6.361 4.759 ( -0.435 0.000 4.556) 4.577 4.802 ( -0.829 0.000 -2.407) 2.546 4.971 ( -4.596 0.000 -3.218) 5.611 4.987 ( -3.548 0.000 0.543) 3.590 5.095 ( -1.291 0.000 0.899) 1.573 5.244 ( 7.920 -0.000 2.382) 8.270 5.386 ( -0.458 0.000 1.983) 2.036 5.419 ( -5.688 0.000 2.866) 6.369 5.493 ( -1.602 0.000 -2.685) 3.127 5.544 ( -2.218 0.000 -2.624) 3.436 5.561 ( -0.749 0.000 4.518) 4.579 5.697 ( -5.485 0.000 0.511) 5.509 5.779 ( 8.255 -0.000 -2.748) 8.700 5.817 ( 0.615 -0.000 0.302) 0.686 5.952 ( -0.849 0.000 3.683) 3.780 6.028 ( -0.226 0.000 -2.306) 2.317 6.115 ( 0.458 -0.000 -2.170) 2.217 6.174 ( 0.816 -0.000 2.283) 2.425 6.288 ( -3.133 0.000 5.614) 6.429 6.395 ( -1.918 0.000 -2.182) 2.905 6.501 ( 1.932 -0.000 -5.642) 5.963 6.509 ( 1.852 -0.000 -1.721) 2.528 6.742 ( -1.632 0.000 -1.824) 2.447 6.779 ( 1.437 -0.000 2.472) 2.860 7.266 ( -1.738 0.000 2.613) 3.138 7.364 ( -2.480 0.000 -2.639) 3.622 7.389 ( 3.405 -0.000 -1.114) 3.583 7.446 ( 1.517 -0.000 2.262) 2.723 7.511 ( 4.348 -0.000 0.262) 4.356 7.549 ( 3.876 -0.000 -0.204) 3.881 9.688 ( -0.008 0.000 1.803) 1.804 9.690 ( -1.382 0.000 -1.945) 2.386 10.363 ( 1.382 -0.000 1.287) 1.888 10.392 ( 1.318 -0.000 -1.688) 2.142 10.873 ( -0.104 0.000 0.428) 0.440 10.915 ( 1.617 -0.000 -0.130) 1.622 11.102 ( 0.005 -0.000 4.459) 4.459 11.179 ( -0.206 0.000 -5.268) 5.272 11.415 ( -2.672 0.000 3.999) 4.809 11.520 ( 0.350 -0.000 -4.769) 4.781 11.830 ( -2.625 0.000 2.751) 3.803 11.946 ( -0.585 0.000 0.388) 0.702 12.083 ( -1.140 0.000 -3.283) 3.475 12.120 ( -0.651 0.000 3.139) 3.206 12.184 ( 0.283 -0.000 -0.173) 0.332 12.231 ( 2.648 -0.000 -1.126) 2.877 ======================= Grid point 84 (40/44) ======================= q-point: (-0.29 -0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( -2.388 4.355 0.331) 4.978 1.345 ( -2.676 7.685 -6.518) 10.427 1.419 ( -2.025 5.279 1.185) 5.777 1.598 ( -10.408 -2.918 5.068) 11.938 1.686 ( -4.370 4.879 3.073) 7.235 1.823 ( -3.156 3.871 -1.568) 5.235 1.883 ( -4.246 1.436 -6.985) 8.300 2.001 ( -1.914 -0.955 -4.460) 4.947 2.071 ( 5.018 4.036 4.071) 7.619 2.130 ( -1.501 5.755 0.096) 5.948 2.144 ( -0.484 1.523 -0.873) 1.821 2.242 ( -3.690 5.753 -2.355) 7.229 2.327 ( 3.812 2.709 2.229) 5.181 2.459 ( -0.048 3.139 1.486) 3.473 2.531 ( -0.425 -5.363 0.340) 5.391 2.611 ( -1.193 -0.582 -2.831) 3.127 2.685 ( 1.671 -2.197 2.724) 3.878 2.764 ( -0.007 -0.265 0.028) 0.267 2.829 ( -1.630 -6.246 -3.485) 7.336 2.902 ( 3.486 -1.631 2.497) 4.588 2.961 ( 3.985 5.197 -0.198) 6.552 2.993 ( 1.645 0.984 0.587) 2.005 3.084 ( -2.364 -1.472 4.146) 4.995 3.093 ( 4.759 0.287 4.466) 6.533 3.278 ( -0.237 -0.359 1.033) 1.119 3.347 ( 2.588 -3.755 -0.920) 4.652 3.404 ( 0.583 -5.794 -4.146) 7.148 3.513 ( 0.001 0.776 1.123) 1.365 3.548 ( 3.051 1.321 6.305) 7.128 3.633 ( 4.183 0.426 -6.741) 7.945 3.690 ( -2.380 -0.032 -5.106) 5.634 3.762 ( -1.478 2.351 3.981) 4.853 3.814 ( 5.821 -0.535 6.285) 8.583 3.885 ( 2.775 -2.530 -0.444) 3.781 3.999 ( -0.180 2.869 -0.650) 2.947 4.026 ( -0.123 -1.535 0.135) 1.545 4.118 ( 1.591 0.772 -0.904) 1.986 4.170 ( 3.409 -6.130 -6.351) 9.462 4.197 ( -0.379 0.644 -0.222) 0.780 4.238 ( 0.420 -5.748 0.660) 5.801 4.293 ( -0.114 0.293 -0.971) 1.021 4.438 ( -1.346 0.684 -2.087) 2.576 4.570 ( -1.860 -4.887 2.503) 5.797 4.726 ( -2.889 2.618 -2.871) 4.842 4.782 ( -1.208 -0.784 3.847) 4.108 4.807 ( 2.594 0.767 -2.934) 3.990 4.892 ( -2.376 1.083 1.166) 2.860 4.925 ( -3.764 -0.556 2.985) 4.836 5.083 ( 1.082 2.233 -0.834) 2.618 5.262 ( -3.186 6.387 0.795) 7.182 5.369 ( -3.313 3.475 2.971) 5.646 5.379 ( 4.462 0.735 2.265) 5.058 5.421 ( -2.314 3.375 -2.176) 4.634 5.500 ( -1.607 -0.834 -1.261) 2.207 5.539 ( -4.829 -3.088 0.291) 5.739 5.679 ( -5.709 -6.805 -2.433) 9.210 5.772 ( 3.302 5.353 -0.823) 6.343 5.899 ( 1.327 0.352 -1.391) 1.955 5.977 ( 1.292 2.153 -0.452) 2.551 6.000 ( 0.436 -2.865 3.549) 4.582 6.140 ( 0.425 2.357 1.815) 3.005 6.176 ( 3.812 -1.123 -0.512) 4.007 6.277 ( -2.944 -1.934 -0.307) 3.536 6.375 ( -2.234 -2.910 0.651) 3.726 6.536 ( 2.411 -4.139 -1.130) 4.922 6.571 ( 0.746 -2.372 0.102) 2.489 6.700 ( -1.435 0.120 -3.981) 4.233 6.816 ( 2.359 -0.863 1.024) 2.712 7.265 ( -0.641 -0.844 2.912) 3.099 7.330 ( -0.761 -0.062 -1.184) 1.409 7.434 ( 3.627 1.618 -0.747) 4.041 7.445 ( -0.686 0.228 0.401) 0.826 7.585 ( 4.291 2.173 0.105) 4.811 7.649 ( 6.051 -3.139 -0.150) 6.818 9.656 ( -1.342 0.532 -1.546) 2.115 9.687 ( -0.716 0.234 1.693) 1.853 10.406 ( 2.359 -0.467 -0.741) 2.517 10.421 ( 2.221 -1.644 0.337) 2.783 10.880 ( 0.700 0.278 0.694) 1.025 10.937 ( 0.846 -0.182 -0.512) 1.006 11.126 ( 0.513 -0.363 3.858) 3.909 11.157 ( -0.162 -0.709 -4.321) 4.381 11.382 ( -2.860 0.672 4.519) 5.390 11.495 ( 0.095 0.810 -5.351) 5.413 11.799 ( -1.589 0.742 1.924) 2.604 11.902 ( -3.472 1.369 2.308) 4.388 12.030 ( -0.517 3.473 -2.344) 4.221 12.111 ( -2.943 3.145 1.741) 4.645 12.137 ( 0.544 -0.512 -4.768) 4.826 12.344 ( 3.677 -4.734 2.524) 6.504 ======================= Grid point 85 (41/44) ======================= q-point: (-0.14 -0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( -5.961 6.748 0.663) 9.028 1.141 ( -2.847 8.012 -4.516) 9.628 1.319 ( -0.231 9.079 4.004) 9.925 1.475 ( -8.297 -1.706 -1.109) 8.543 1.601 ( -4.428 -3.021 2.344) 5.850 1.674 ( -6.506 0.629 -5.102) 8.292 1.847 ( -1.406 -2.504 -1.450) 3.217 1.940 ( -2.603 6.329 -2.597) 7.319 2.043 ( -1.557 -0.432 -2.341) 2.844 2.073 ( 0.034 5.646 -1.501) 5.842 2.128 ( -0.297 0.970 1.227) 1.592 2.156 ( 3.336 1.337 5.998) 6.992 2.333 ( 2.344 4.316 2.067) 5.329 2.459 ( -1.215 -1.445 3.277) 3.782 2.546 ( 3.891 6.183 -0.222) 7.309 2.570 ( -1.914 -0.987 -0.721) 2.271 2.737 ( -0.635 5.196 0.225) 5.240 2.770 ( 1.949 -4.052 3.024) 5.419 2.833 ( 0.171 2.154 -4.325) 4.834 2.891 ( -1.590 0.070 1.989) 2.547 2.985 ( -1.425 1.398 -2.194) 2.967 3.007 ( -1.077 0.340 1.191) 1.641 3.061 ( 0.003 -3.170 1.094) 3.354 3.235 ( 4.542 -3.482 -4.246) 7.126 3.325 ( 7.115 -0.543 -3.002) 7.741 3.405 ( 0.779 -2.196 -2.856) 3.686 3.437 ( -3.696 -0.076 -1.726) 4.080 3.522 ( 1.652 -1.366 1.531) 2.634 3.580 ( 2.411 1.608 6.484) 7.102 3.633 ( -1.121 -1.271 -3.134) 3.562 3.710 ( 1.467 -2.708 0.955) 3.225 3.826 ( 3.094 -6.377 5.627) 9.050 3.912 ( 0.152 2.278 0.184) 2.290 3.916 ( 3.261 1.204 3.394) 4.858 3.948 ( -1.065 0.650 -0.834) 1.500 4.020 ( -0.381 0.300 -0.045) 0.487 4.097 ( -0.142 4.193 0.876) 4.285 4.230 ( -0.710 -5.243 -2.875) 6.022 4.266 ( 3.705 -1.165 0.612) 3.932 4.346 ( 4.029 -3.898 -0.618) 5.640 4.386 ( 5.674 -6.017 -2.848) 8.746 4.400 ( -1.566 -0.145 0.083) 1.575 4.550 ( -4.635 1.917 1.734) 5.307 4.697 ( 0.462 -3.163 -4.505) 5.524 4.721 ( -2.674 4.918 -3.911) 6.829 4.736 ( -4.609 2.253 3.417) 6.164 4.897 ( -2.550 -5.988 2.209) 6.873 4.958 ( 2.944 0.228 3.772) 4.790 5.058 ( 0.384 3.037 0.148) 3.065 5.169 ( -0.941 1.583 -1.278) 2.241 5.243 ( -3.254 5.040 3.220) 6.809 5.315 ( -2.943 1.663 -4.611) 5.717 5.426 ( -1.093 1.218 0.659) 1.764 5.464 ( 0.032 1.600 0.405) 1.651 5.550 ( -3.313 -5.137 1.177) 6.225 5.622 ( -3.734 -0.049 -2.428) 4.454 5.774 ( 1.863 1.000 -3.449) 4.045 5.863 ( 0.274 5.855 4.930) 7.658 5.913 ( 0.741 5.526 -3.369) 6.514 6.058 ( 0.217 -1.199 0.088) 1.222 6.169 ( 0.884 -2.558 -0.186) 2.713 6.274 ( 2.450 -4.561 0.595) 5.212 6.277 ( -0.915 -3.849 1.371) 4.187 6.402 ( 1.196 -2.119 -1.162) 2.697 6.546 ( -1.654 3.221 3.128) 4.785 6.653 ( 0.247 -2.654 1.801) 3.217 6.678 ( -0.869 -4.859 -3.804) 6.232 6.896 ( 4.334 -2.048 -1.605) 5.055 7.286 ( -0.338 -1.452 2.616) 3.011 7.330 ( 0.819 0.179 0.144) 0.851 7.432 ( -0.685 0.705 0.789) 1.261 7.446 ( 1.588 1.723 -0.954) 2.530 7.609 ( 3.107 2.836 0.865) 4.294 7.763 ( 2.877 -2.538 -2.282) 4.464 9.625 ( -0.691 0.681 -0.897) 1.322 9.678 ( -0.701 0.140 1.330) 1.510 10.439 ( 0.602 -1.746 -1.736) 2.534 10.497 ( 3.917 -0.508 1.965) 4.412 10.885 ( 0.237 0.538 0.772) 0.970 10.935 ( -0.484 0.050 -1.600) 1.672 11.158 ( 1.246 -0.518 1.938) 2.362 11.164 ( 0.577 -1.138 -1.656) 2.090 11.347 ( -2.234 1.270 4.364) 5.064 11.468 ( 1.057 0.562 -5.535) 5.663 11.780 ( -0.551 0.880 1.279) 1.648 11.849 ( -2.210 0.200 2.733) 3.520 11.958 ( -2.389 2.023 -0.838) 3.241 12.001 ( -3.433 5.315 2.619) 6.848 12.136 ( -0.101 -1.419 -7.378) 7.514 12.471 ( 3.117 -3.522 2.900) 5.525 ======================= Grid point 91 (42/44) ======================= q-point: (-0.29 -0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( -8.327 0.000 -1.023) 8.390 1.309 ( -4.741 0.000 0.719) 4.795 1.358 ( -10.388 0.000 4.385) 11.275 1.543 ( -0.509 0.000 6.183) 6.204 1.630 ( -8.246 0.000 -2.227) 8.541 1.741 ( -8.571 0.000 -11.157) 14.069 1.754 ( -7.956 0.000 -6.005) 9.968 1.884 ( -2.760 0.000 -0.033) 2.760 2.121 ( -2.732 0.000 -3.824) 4.700 2.143 ( 0.572 -0.000 1.600) 1.699 2.200 ( -1.612 0.000 7.366) 7.540 2.290 ( -4.293 0.000 0.095) 4.294 2.310 ( 1.938 -0.000 2.078) 2.842 2.490 ( 0.583 -0.000 2.187) 2.264 2.534 ( 5.057 -0.000 -0.188) 5.060 2.612 ( 1.956 -0.000 -2.525) 3.194 2.675 ( 0.358 -0.000 -0.686) 0.774 2.764 ( 4.446 -0.000 1.443) 4.674 2.852 ( 2.263 -0.000 -1.563) 2.750 2.890 ( 0.297 -0.000 -0.733) 0.791 3.037 ( -5.586 0.000 -0.942) 5.665 3.109 ( -0.290 0.000 -7.039) 7.045 3.125 ( 8.739 -0.000 2.641) 9.129 3.174 ( 5.532 -0.000 6.163) 8.282 3.253 ( 0.760 -0.000 1.102) 1.339 3.308 ( 3.679 -0.000 1.399) 3.936 3.391 ( 1.287 -0.000 -0.085) 1.290 3.519 ( -0.854 0.000 3.608) 3.708 3.555 ( -6.516 0.000 -2.370) 6.934 3.591 ( -1.397 0.000 9.468) 9.570 3.681 ( 5.117 -0.000 -7.971) 9.472 3.855 ( -1.313 0.000 0.877) 1.579 3.878 ( 4.500 -0.000 -5.718) 7.276 3.940 ( 4.949 -0.000 0.811) 5.015 3.968 ( 1.302 -0.000 2.122) 2.489 4.032 ( -1.247 0.000 0.370) 1.301 4.115 ( 0.462 -0.000 -3.673) 3.702 4.189 ( 0.186 -0.000 3.868) 3.872 4.209 ( 7.647 -0.000 -5.407) 9.365 4.275 ( 1.950 -0.000 3.391) 3.911 4.344 ( 6.888 -0.000 3.353) 7.661 4.365 ( -4.408 0.000 -5.475) 7.030 4.519 ( -1.586 0.000 5.988) 6.194 4.701 ( -1.733 0.000 -3.904) 4.271 4.734 ( -2.983 0.000 2.116) 3.658 4.788 ( -2.803 0.000 -5.353) 6.042 4.827 ( -4.996 0.000 2.442) 5.561 4.955 ( 2.747 -0.000 4.861) 5.584 5.110 ( 0.328 -0.000 -1.286) 1.327 5.290 ( -5.232 0.000 -0.254) 5.238 5.332 ( -4.749 0.000 2.474) 5.355 5.379 ( -7.008 0.000 -1.506) 7.168 5.400 ( -0.428 0.000 -1.018) 1.104 5.441 ( 0.912 -0.000 -4.304) 4.399 5.521 ( -4.807 0.000 -0.040) 4.808 5.526 ( 3.434 -0.000 0.294) 3.446 5.842 ( 0.762 -0.000 0.937) 1.208 5.948 ( 1.382 -0.000 -1.240) 1.857 5.954 ( 0.309 -0.000 3.707) 3.720 6.034 ( 1.087 -0.000 -0.096) 1.092 6.164 ( 1.074 -0.000 -3.038) 3.222 6.192 ( 0.182 -0.000 -0.270) 0.326 6.315 ( -1.602 0.000 0.510) 1.681 6.321 ( 4.302 -0.000 5.107) 6.677 6.525 ( 2.807 -0.000 -5.027) 5.758 6.573 ( 1.306 -0.000 0.216) 1.324 6.647 ( -3.050 0.000 -3.313) 4.504 6.845 ( 2.133 -0.000 1.076) 2.389 7.263 ( -0.751 0.000 3.760) 3.834 7.323 ( 0.645 -0.000 0.060) 0.648 7.447 ( -0.031 0.000 1.348) 1.348 7.495 ( 2.464 -0.000 -1.510) 2.890 7.678 ( 4.107 -0.000 -0.412) 4.128 7.695 ( 3.670 -0.000 -0.595) 3.718 9.637 ( -0.866 0.000 -1.054) 1.364 9.681 ( -1.033 0.000 1.477) 1.802 10.409 ( 0.653 -0.000 -2.307) 2.398 10.492 ( 5.836 -0.000 2.529) 6.360 10.897 ( 0.500 -0.000 0.719) 0.876 10.935 ( -0.517 0.000 -1.362) 1.457 11.142 ( 1.356 -0.000 -3.799) 4.034 11.154 ( 0.989 -0.000 4.044) 4.163 11.368 ( -2.175 0.000 5.621) 6.027 11.479 ( 0.440 -0.000 -6.285) 6.300 11.786 ( -1.198 0.000 1.308) 1.773 11.857 ( -3.994 0.000 1.692) 4.337 12.000 ( -4.929 0.000 -0.436) 4.949 12.085 ( 0.121 -0.000 -2.652) 2.655 12.144 ( -1.585 0.000 -3.438) 3.785 12.378 ( 3.394 -0.000 4.204) 5.403 ======================= Grid point 92 (43/44) ======================= q-point: (-0.14 -0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 74 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( -14.160 0.517 -0.946) 14.201 1.110 ( -17.166 2.237 2.967) 17.563 1.277 ( -4.364 4.259 -5.735) 8.371 1.447 ( -8.710 -1.861 -2.092) 9.149 1.490 ( -3.787 2.861 -2.562) 5.393 1.586 ( -1.002 0.634 4.799) 4.943 1.688 ( -8.579 -8.070 -1.480) 11.871 1.876 ( -2.727 -1.748 2.268) 3.955 1.991 ( -5.756 4.889 -2.146) 7.851 2.132 ( -3.149 2.740 2.924) 5.096 2.166 ( 4.127 3.104 -1.798) 5.468 2.237 ( -5.102 -3.392 7.706) 9.845 2.418 ( 4.620 -1.075 0.090) 4.744 2.470 ( 4.741 7.233 2.600) 9.030 2.586 ( 2.725 1.257 -1.963) 3.586 2.632 ( -4.166 -2.066 -0.550) 4.682 2.737 ( -6.056 -1.622 -0.872) 6.330 2.762 ( 4.794 0.898 -0.332) 4.888 2.842 ( -0.759 0.619 0.027) 0.980 2.926 ( 4.453 1.517 -3.531) 5.881 2.948 ( 1.950 5.619 -5.196) 7.898 3.030 ( 1.722 -0.563 -1.331) 2.248 3.164 ( 4.316 6.396 -0.649) 7.743 3.249 ( 1.611 1.168 -1.473) 2.476 3.271 ( -5.923 1.099 -4.975) 7.813 3.380 ( 0.442 -3.998 0.204) 4.028 3.461 ( 7.315 -5.017 -0.110) 8.871 3.533 ( -2.851 -2.431 7.261) 8.170 3.587 ( -3.491 -0.368 6.806) 7.658 3.612 ( 5.875 -2.116 1.930) 6.536 3.724 ( 2.901 0.762 -3.127) 4.333 3.811 ( 0.583 -3.019 2.462) 3.938 3.914 ( -0.219 4.414 -2.316) 4.989 3.958 ( -0.763 -2.872 0.544) 3.021 4.006 ( -1.516 -1.540 -1.983) 2.933 4.059 ( 5.233 1.449 -2.378) 5.928 4.110 ( 2.049 -0.881 -1.527) 2.703 4.163 ( -1.306 3.219 1.825) 3.924 4.270 ( -3.193 -0.802 -1.091) 3.468 4.332 ( 2.120 -4.342 -0.900) 4.915 4.370 ( 1.045 -5.435 -1.805) 5.821 4.477 ( 6.998 0.374 3.104) 7.664 4.522 ( -1.115 2.589 6.578) 7.156 4.667 ( -1.303 1.719 -1.641) 2.711 4.717 ( 6.423 -0.759 -1.220) 6.581 4.756 ( -1.795 -2.580 -1.151) 3.347 4.805 ( -0.511 -0.323 3.904) 3.950 5.001 ( -0.365 0.349 3.148) 3.188 5.063 ( -2.676 2.870 -1.881) 4.352 5.167 ( -7.173 -2.301 0.122) 7.534 5.213 ( -3.377 3.007 -5.459) 7.088 5.286 ( -0.208 3.785 1.539) 4.091 5.385 ( -2.465 -2.342 -4.034) 5.276 5.463 ( -3.826 -0.165 -2.828) 4.761 5.516 ( 1.871 -2.320 5.742) 6.470 5.544 ( 0.968 1.560 -1.614) 2.445 5.827 ( -0.334 2.866 0.182) 2.891 5.919 ( -0.189 1.956 0.931) 2.174 6.004 ( 1.142 2.123 -1.434) 2.805 6.035 ( -0.463 -1.292 0.624) 1.507 6.151 ( 0.189 0.410 -0.795) 0.914 6.206 ( -0.080 -2.712 -0.967) 2.880 6.298 ( 0.944 -0.383 0.664) 1.216 6.417 ( 3.761 -0.867 0.801) 3.942 6.557 ( -2.339 0.866 -1.346) 2.834 6.608 ( 2.806 -3.583 1.000) 4.660 6.625 ( 0.244 -2.515 -0.505) 2.577 6.905 ( 2.449 -3.611 -2.141) 4.860 7.269 ( -1.432 -0.971 4.330) 4.663 7.354 ( 2.521 -0.093 0.394) 2.553 7.443 ( -0.443 1.510 1.806) 2.396 7.491 ( -0.065 2.267 -1.622) 2.789 7.696 ( 2.135 2.764 -0.125) 3.495 7.761 ( 1.838 -1.530 -1.012) 2.597 9.622 ( -0.191 0.331 -0.563) 0.681 9.672 ( -0.638 -0.154 0.967) 1.169 10.412 ( -0.267 -0.879 -1.672) 1.908 10.603 ( 6.437 0.970 3.660) 7.468 10.897 ( -0.228 0.677 0.752) 1.037 10.920 ( -0.270 -0.169 -1.631) 1.661 11.169 ( 2.920 -0.261 -2.724) 4.001 11.183 ( 0.851 -0.148 2.481) 2.627 11.349 ( -2.509 1.197 5.454) 6.122 11.468 ( 1.674 -0.035 -6.126) 6.351 11.778 ( -1.036 0.233 0.575) 1.207 11.807 ( -2.805 -1.238 1.465) 3.398 11.924 ( -3.349 0.044 0.393) 3.372 12.023 ( -4.634 5.434 2.864) 7.695 12.086 ( -1.191 -0.119 -7.843) 7.934 12.476 ( 2.805 -4.151 2.352) 5.534 ======================= Grid point 99 (44/44) ======================= q-point: (-0.14 -0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.87e-04 5.87e-04 5.87e-04 5.87e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( -18.126 0.000 -0.573) 18.135 0.870 ( -19.042 0.000 13.800) 23.517 1.173 ( -7.926 0.000 -12.785) 15.043 1.197 ( -14.995 0.000 -5.654) 16.025 1.291 ( -17.992 0.000 -0.114) 17.993 1.456 ( -8.200 0.000 -0.258) 8.204 1.758 ( 9.641 -0.000 12.568) 15.840 1.809 ( -4.812 0.000 -3.738) 6.094 2.006 ( 0.998 -0.000 2.763) 2.937 2.105 ( -4.372 0.000 6.016) 7.437 2.110 ( -7.660 0.000 4.037) 8.658 2.279 ( 6.772 -0.000 -1.870) 7.025 2.501 ( 7.487 -0.000 -1.383) 7.614 2.545 ( -0.520 0.000 -4.682) 4.711 2.551 ( -7.451 0.000 -4.248) 8.577 2.626 ( -0.352 0.000 -5.423) 5.434 2.678 ( 5.760 -0.000 3.299) 6.638 2.752 ( -4.816 0.000 -7.550) 8.956 2.848 ( 5.503 -0.000 -7.042) 8.938 3.003 ( -0.667 0.000 4.250) 4.302 3.059 ( 4.653 -0.000 2.913) 5.490 3.069 ( 7.083 -0.000 -1.119) 7.170 3.118 ( -3.289 0.000 -5.673) 6.558 3.275 ( -3.637 0.000 3.869) 5.310 3.331 ( 0.262 -0.000 -2.003) 2.020 3.377 ( 3.972 -0.000 2.614) 4.755 3.465 ( 2.261 -0.000 -1.623) 2.783 3.514 ( 0.827 -0.000 -1.728) 1.916 3.594 ( 1.548 -0.000 3.209) 3.563 3.665 ( 0.824 -0.000 3.548) 3.643 3.746 ( -1.399 0.000 -0.906) 1.666 3.828 ( 3.268 -0.000 4.160) 5.290 3.853 ( -5.663 0.000 -1.681) 5.907 3.885 ( -3.014 0.000 0.848) 3.131 4.044 ( 3.951 -0.000 1.178) 4.123 4.102 ( -4.940 0.000 1.496) 5.161 4.120 ( -0.814 0.000 -1.672) 1.860 4.145 ( 2.369 -0.000 -2.262) 3.275 4.262 ( 0.687 -0.000 -0.589) 0.905 4.319 ( -1.545 0.000 0.520) 1.630 4.321 ( 4.241 -0.000 -6.993) 8.179 4.539 ( 0.968 -0.000 -0.472) 1.077 4.607 ( 4.045 -0.000 9.276) 10.120 4.697 ( 0.999 -0.000 -3.588) 3.725 4.712 ( 0.874 -0.000 2.950) 3.077 4.851 ( 8.752 -0.000 3.342) 9.368 4.858 ( 4.293 -0.000 2.577) 5.007 4.975 ( -2.737 0.000 -0.376) 2.763 4.992 ( -8.186 0.000 -2.468) 8.550 5.093 ( 2.356 -0.000 -2.026) 3.107 5.118 ( -7.034 0.000 -0.192) 7.037 5.268 ( -3.786 0.000 -8.596) 9.393 5.349 ( -0.936 0.000 4.178) 4.281 5.422 ( 0.198 -0.000 -7.172) 7.174 5.555 ( 0.009 -0.000 -1.642) 1.642 5.565 ( 0.560 -0.000 6.490) 6.514 5.824 ( -2.882 0.000 1.110) 3.088 5.929 ( -2.455 0.000 -1.768) 3.026 5.982 ( -0.831 0.000 -7.565) 7.611 6.011 ( 1.337 -0.000 1.987) 2.395 6.190 ( 1.917 -0.000 -2.165) 2.892 6.202 ( 2.977 -0.000 7.286) 7.871 6.296 ( -0.780 0.000 -0.375) 0.866 6.473 ( 2.578 -0.000 1.989) 3.256 6.530 ( -1.148 0.000 -1.222) 1.677 6.614 ( 1.675 -0.000 -0.843) 1.875 6.647 ( 3.360 -0.000 3.223) 4.656 6.872 ( -0.771 0.000 -2.820) 2.924 7.256 ( -1.460 0.000 6.108) 6.280 7.411 ( 4.319 -0.000 -1.447) 4.555 7.455 ( -0.826 0.000 2.340) 2.481 7.487 ( -1.464 0.000 -1.591) 2.163 7.706 ( -1.534 0.000 -2.352) 2.808 7.809 ( 2.966 -0.000 4.205) 5.146 9.624 ( 0.357 -0.000 -0.172) 0.396 9.662 ( -0.645 0.000 0.136) 0.659 10.398 ( -0.377 0.000 0.953) 1.025 10.724 ( 4.173 -0.000 5.337) 6.775 10.906 ( -0.066 0.000 1.307) 1.309 10.919 ( 1.692 -0.000 -0.970) 1.950 11.192 ( -0.613 0.000 2.175) 2.260 11.236 ( 6.394 -0.000 -3.179) 7.141 11.333 ( -3.121 0.000 4.855) 5.772 11.477 ( 2.596 -0.000 -5.120) 5.741 11.748 ( -2.796 0.000 -0.197) 2.803 11.775 ( 0.193 -0.000 0.054) 0.200 11.871 ( -2.674 0.000 1.058) 2.876 11.995 ( -4.209 0.000 -2.752) 5.029 12.036 ( -3.269 0.000 -2.750) 4.272 12.470 ( 0.082 -0.000 -1.117) 1.120 =================== 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 3/13230 10.0 38.655 23.780 34.369 -0.000 -0.175 -0.000 3/13230 20.0 9.997 7.463 8.696 -0.000 0.640 -0.000 3/13230 30.0 4.746 3.806 4.239 -0.000 0.396 -0.000 3/13230 40.0 2.954 2.464 2.696 -0.000 0.260 -0.000 3/13230 50.0 2.117 1.810 1.962 -0.000 0.186 -0.000 3/13230 60.0 1.648 1.433 1.545 -0.000 0.143 -0.000 3/13230 70.0 1.352 1.191 1.278 -0.000 0.115 -0.000 3/13230 80.0 1.150 1.022 1.095 -0.000 0.096 -0.000 3/13230 90.0 1.003 0.899 0.961 -0.000 0.082 -0.000 3/13230 100.0 0.892 0.804 0.859 -0.000 0.072 -0.000 3/13230 110.0 0.805 0.728 0.779 -0.000 0.064 -0.000 3/13230 120.0 0.734 0.667 0.714 -0.000 0.058 -0.000 3/13230 130.0 0.676 0.616 0.661 -0.000 0.053 -0.000 3/13230 140.0 0.627 0.573 0.616 -0.000 0.049 -0.000 3/13230 150.0 0.585 0.536 0.577 -0.000 0.045 -0.000 3/13230 160.0 0.549 0.504 0.543 -0.000 0.042 -0.000 3/13230 170.0 0.517 0.476 0.514 -0.000 0.039 -0.000 3/13230 180.0 0.489 0.450 0.488 -0.000 0.037 -0.000 3/13230 190.0 0.464 0.428 0.464 -0.000 0.035 -0.000 3/13230 200.0 0.442 0.408 0.443 -0.000 0.033 -0.000 3/13230 210.0 0.421 0.389 0.424 -0.000 0.032 -0.000 3/13230 220.0 0.403 0.373 0.407 -0.000 0.030 -0.000 3/13230 230.0 0.386 0.358 0.391 -0.000 0.029 -0.000 3/13230 240.0 0.371 0.343 0.376 -0.000 0.028 -0.000 3/13230 250.0 0.356 0.331 0.362 -0.000 0.027 -0.000 3/13230 260.0 0.343 0.319 0.350 -0.000 0.026 -0.000 3/13230 270.0 0.331 0.307 0.338 -0.000 0.025 -0.000 3/13230 280.0 0.320 0.297 0.327 -0.000 0.024 -0.000 3/13230 290.0 0.309 0.287 0.317 -0.000 0.023 -0.000 3/13230 300.0 0.299 0.278 0.307 -0.000 0.022 -0.000 3/13230 310.0 0.290 0.270 0.298 -0.000 0.021 -0.000 3/13230 320.0 0.281 0.262 0.289 -0.000 0.021 -0.000 3/13230 330.0 0.273 0.254 0.281 -0.000 0.020 -0.000 3/13230 340.0 0.265 0.247 0.274 -0.000 0.020 -0.000 3/13230 350.0 0.258 0.240 0.266 -0.000 0.019 -0.000 3/13230 360.0 0.251 0.234 0.260 -0.000 0.018 -0.000 3/13230 370.0 0.245 0.228 0.253 -0.000 0.018 -0.000 3/13230 380.0 0.238 0.222 0.247 -0.000 0.018 -0.000 3/13230 390.0 0.233 0.217 0.241 -0.000 0.017 -0.000 3/13230 400.0 0.227 0.212 0.235 -0.000 0.017 -0.000 3/13230 410.0 0.222 0.207 0.230 -0.000 0.016 -0.000 3/13230 420.0 0.216 0.202 0.225 -0.000 0.016 -0.000 3/13230 430.0 0.212 0.197 0.220 -0.000 0.015 -0.000 3/13230 440.0 0.207 0.193 0.215 -0.000 0.015 -0.000 3/13230 450.0 0.202 0.189 0.211 -0.000 0.015 -0.000 3/13230 460.0 0.198 0.185 0.206 -0.000 0.014 -0.000 3/13230 470.0 0.194 0.181 0.202 -0.000 0.014 -0.000 3/13230 480.0 0.190 0.178 0.198 -0.000 0.014 -0.000 3/13230 490.0 0.186 0.174 0.194 -0.000 0.014 -0.000 3/13230 500.0 0.183 0.171 0.191 -0.000 0.013 -0.000 3/13230 510.0 0.179 0.167 0.187 -0.000 0.013 -0.000 3/13230 520.0 0.176 0.164 0.184 -0.000 0.013 -0.000 3/13230 530.0 0.173 0.161 0.180 -0.000 0.013 -0.000 3/13230 540.0 0.170 0.158 0.177 -0.000 0.012 -0.000 3/13230 550.0 0.167 0.156 0.174 -0.000 0.012 -0.000 3/13230 560.0 0.164 0.153 0.171 -0.000 0.012 -0.000 3/13230 570.0 0.161 0.150 0.168 -0.000 0.012 -0.000 3/13230 580.0 0.158 0.148 0.166 -0.000 0.011 -0.000 3/13230 590.0 0.156 0.145 0.163 -0.000 0.011 -0.000 3/13230 600.0 0.153 0.143 0.160 -0.000 0.011 -0.000 3/13230 610.0 0.151 0.141 0.158 -0.000 0.011 -0.000 3/13230 620.0 0.148 0.139 0.155 -0.000 0.011 -0.000 3/13230 630.0 0.146 0.136 0.153 -0.000 0.011 -0.000 3/13230 640.0 0.144 0.134 0.151 -0.000 0.010 -0.000 3/13230 650.0 0.142 0.132 0.148 -0.000 0.010 -0.000 3/13230 660.0 0.139 0.130 0.146 -0.000 0.010 -0.000 3/13230 670.0 0.137 0.128 0.144 -0.000 0.010 -0.000 3/13230 680.0 0.135 0.127 0.142 -0.000 0.010 -0.000 3/13230 690.0 0.134 0.125 0.140 -0.000 0.010 -0.000 3/13230 700.0 0.132 0.123 0.138 -0.000 0.010 -0.000 3/13230 710.0 0.130 0.121 0.136 -0.000 0.009 -0.000 3/13230 720.0 0.128 0.120 0.135 -0.000 0.009 -0.000 3/13230 730.0 0.126 0.118 0.133 -0.000 0.009 -0.000 3/13230 740.0 0.125 0.117 0.131 -0.000 0.009 -0.000 3/13230 750.0 0.123 0.115 0.129 -0.000 0.009 -0.000 3/13230 760.0 0.121 0.114 0.128 -0.000 0.009 -0.000 3/13230 770.0 0.120 0.112 0.126 -0.000 0.009 -0.000 3/13230 780.0 0.118 0.111 0.124 -0.000 0.009 -0.000 3/13230 790.0 0.117 0.109 0.123 -0.000 0.008 -0.000 3/13230 800.0 0.115 0.108 0.121 -0.000 0.008 -0.000 3/13230 810.0 0.114 0.107 0.120 -0.000 0.008 -0.000 3/13230 820.0 0.113 0.105 0.119 -0.000 0.008 -0.000 3/13230 830.0 0.111 0.104 0.117 -0.000 0.008 -0.000 3/13230 840.0 0.110 0.103 0.116 -0.000 0.008 -0.000 3/13230 850.0 0.109 0.102 0.115 -0.000 0.008 -0.000 3/13230 860.0 0.108 0.101 0.113 -0.000 0.008 -0.000 3/13230 870.0 0.106 0.099 0.112 -0.000 0.008 -0.000 3/13230 880.0 0.105 0.098 0.111 -0.000 0.008 -0.000 3/13230 890.0 0.104 0.097 0.110 -0.000 0.007 -0.000 3/13230 900.0 0.103 0.096 0.108 -0.000 0.007 -0.000 3/13230 910.0 0.102 0.095 0.107 -0.000 0.007 -0.000 3/13230 920.0 0.101 0.094 0.106 -0.000 0.007 -0.000 3/13230 930.0 0.100 0.093 0.105 -0.000 0.007 -0.000 3/13230 940.0 0.099 0.092 0.104 -0.000 0.007 -0.000 3/13230 950.0 0.098 0.091 0.103 -0.000 0.007 -0.000 3/13230 960.0 0.097 0.090 0.102 -0.000 0.007 -0.000 3/13230 970.0 0.096 0.089 0.101 -0.000 0.007 -0.000 3/13230 980.0 0.095 0.088 0.100 -0.000 0.007 -0.000 3/13230 990.0 0.094 0.088 0.099 -0.000 0.007 -0.000 3/13230 1000.0 0.093 0.087 0.098 -0.000 0.007 -0.000 3/13230 Thermal conductivity related properties were written into "kappa-m773.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:38:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|