----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 17:41:48]------------------------- Compiled with OpenMP support (max 48 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 8 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.920576140111237 0.000000000000000 0.000000000000000 b 0.000000000000000 16.225184469999995 0.000000000000000 c -6.968627480606773 0.000000000000000 11.251033229409826 Atomic positions (fractional): *1 Dy 0.33740530669981 0.45928990226150 0.96459321934026 162.500 *2 Dy 0.13930446679052 0.55823300486810 0.68614495771300 162.500 *3 Dy 0.28424255246997 0.81295903987966 0.44545110336823 162.500 *4 Dy 0.49398182623821 0.44356301839375 0.73609877716141 162.500 *5 Dy 0.51206354944967 0.16294839131606 0.72210070614970 162.500 6 Dy 0.28424255246997 0.68704096012034 0.94545110336823 162.500 7 Dy 0.33740530669981 0.04071009773851 0.46459321934026 162.500 8 Dy 0.49398182623821 0.05643698160625 0.23609877716141 162.500 9 Dy 0.51206354944967 0.33705160868394 0.22210070614970 162.500 10 Dy 0.13930446679052 0.94176699513190 0.18614495771300 162.500 11 Dy 0.50601817376179 0.55643698160625 0.26390122283860 162.500 12 Dy 0.66259469330019 0.54071009773850 0.03540678065974 162.500 13 Dy 0.66259469330019 0.95928990226150 0.53540678065974 162.500 14 Dy 0.86069553320948 0.05823300486810 0.81385504228700 162.500 15 Dy 0.71575744753003 0.18704096012034 0.55454889663177 162.500 16 Dy 0.86069553320948 0.44176699513190 0.31385504228700 162.500 17 Dy 0.48793645055033 0.83705160868394 0.27789929385030 162.500 18 Dy 0.48793645055033 0.66294839131606 0.77789929385030 162.500 19 Dy 0.71575744753003 0.31295903987966 0.05454889663177 162.500 20 Dy 0.50601817376179 0.94356301839375 0.76390122283859 162.500 *21 C 0.42744310223753 0.96957275882352 0.33000988412744 12.011 22 C 0.42744310223753 0.53042724117648 0.83000988412744 12.011 23 C 0.57255689776247 0.03042724117648 0.66999011587256 12.011 24 C 0.57255689776247 0.46957275882352 0.16999011587256 12.011 *25 C 0.62882443308860 0.08871294755842 0.61973348583864 12.011 26 C 0.37117556691141 0.58871294755842 0.88026651416136 12.011 27 C 0.62882443308860 0.41128705244158 0.11973348583864 12.011 28 C 0.37117556691141 0.91128705244158 0.38026651416136 12.011 *29 Br 0.19776311317278 0.93192179150718 0.55750959665176 79.904 *30 Br 0.40285120326054 0.80793770835814 0.86013171789168 79.904 *31 Br 0.99133509941697 0.81878721991834 0.24474092781916 79.904 *32 Br 0.40972823401825 0.06858043326970 0.84833342945777 79.904 33 Br 0.40972823401825 0.43141956673030 0.34833342945777 79.904 34 Br 0.80223688682722 0.43192179150718 0.94249040334824 79.904 *35 Br 0.78546094670123 0.67372855237465 0.96910647365790 79.904 *36 Br 0.80652072341147 0.18284702895487 0.94037584518893 79.904 *37 Br 0.58386465959189 0.80069794358685 0.67141628908946 79.904 *38 Br 0.97052437696896 0.93619862441709 0.73770868162950 79.904 *39 Br 0.81964677545107 0.94126168856610 0.96032927510433 79.904 40 Br 0.18035322454893 0.44126168856610 0.53967072489567 79.904 41 Br 0.19347927658853 0.68284702895487 0.55962415481107 79.904 42 Br 0.41613534040811 0.30069794358685 0.82858371091054 79.904 43 Br 0.00866490058303 0.18121278008166 0.75525907218084 79.904 44 Br 0.78546094670123 0.82627144762535 0.46910647365790 79.904 45 Br 0.00866490058303 0.31878721991834 0.25525907218084 79.904 46 Br 0.21453905329877 0.17372855237465 0.53089352634210 79.904 47 Br 0.80223688682722 0.06807820849282 0.44249040334824 79.904 48 Br 0.02947562303104 0.43619862441709 0.76229131837050 79.904 49 Br 0.59027176598175 0.93141956673030 0.15166657054223 79.904 50 Br 0.40285120326054 0.69206229164186 0.36013171789168 79.904 51 Br 0.58386465959189 0.69930205641315 0.17141628908946 79.904 52 Br 0.41613534040811 0.19930205641315 0.32858371091054 79.904 53 Br 0.19776311317278 0.56807820849282 0.05750959665176 79.904 54 Br 0.02947562303104 0.06380137558291 0.26229131837050 79.904 55 Br 0.97052437696896 0.56380137558291 0.23770868162950 79.904 56 Br 0.59714879673946 0.19206229164186 0.13986828210832 79.904 57 Br 0.99133509941697 0.68121278008166 0.74474092781916 79.904 58 Br 0.81964677545107 0.55873831143390 0.46032927510433 79.904 59 Br 0.19347927658853 0.81715297104513 0.05962415481107 79.904 60 Br 0.80652072341147 0.31715297104513 0.44037584518893 79.904 61 Br 0.59714879673946 0.30793770835814 0.63986828210832 79.904 62 Br 0.18035322454893 0.05873831143390 0.03967072489567 79.904 63 Br 0.21453905329877 0.32627144762535 0.03089352634210 79.904 64 Br 0.59027176598175 0.56858043326970 0.65166657054223 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.920576140111237 0.000000000000000 0.000000000000000 b 0.000000000000000 16.225184469999995 0.000000000000000 c -6.968627480606773 0.000000000000000 11.251033229409826 Atomic positions (fractional): *1 Dy 0.33740530669981 0.45928990226150 0.96459321934026 162.500 > 1 *2 Dy 0.13930446679052 0.55823300486810 0.68614495771300 162.500 > 2 *3 Dy 0.28424255246997 0.81295903987966 0.44545110336823 162.500 > 3 *4 Dy 0.49398182623821 0.44356301839375 0.73609877716141 162.500 > 4 *5 Dy 0.51206354944967 0.16294839131606 0.72210070614970 162.500 > 5 6 Dy 0.28424255246997 0.68704096012034 0.94545110336823 162.500 > 6 7 Dy 0.33740530669981 0.04071009773851 0.46459321934026 162.500 > 7 8 Dy 0.49398182623821 0.05643698160625 0.23609877716141 162.500 > 8 9 Dy 0.51206354944967 0.33705160868394 0.22210070614970 162.500 > 9 10 Dy 0.13930446679052 0.94176699513190 0.18614495771300 162.500 > 10 11 Dy 0.50601817376179 0.55643698160625 0.26390122283860 162.500 > 11 12 Dy 0.66259469330019 0.54071009773850 0.03540678065974 162.500 > 12 13 Dy 0.66259469330019 0.95928990226150 0.53540678065974 162.500 > 13 14 Dy 0.86069553320948 0.05823300486810 0.81385504228700 162.500 > 14 15 Dy 0.71575744753003 0.18704096012034 0.55454889663177 162.500 > 15 16 Dy 0.86069553320948 0.44176699513190 0.31385504228700 162.500 > 16 17 Dy 0.48793645055033 0.83705160868394 0.27789929385030 162.500 > 17 18 Dy 0.48793645055033 0.66294839131606 0.77789929385030 162.500 > 18 19 Dy 0.71575744753003 0.31295903987966 0.05454889663177 162.500 > 19 20 Dy 0.50601817376179 0.94356301839375 0.76390122283859 162.500 > 20 *21 C 0.42744310223753 0.96957275882352 0.33000988412744 12.011 > 21 22 C 0.42744310223753 0.53042724117648 0.83000988412744 12.011 > 22 23 C 0.57255689776247 0.03042724117648 0.66999011587256 12.011 > 23 24 C 0.57255689776247 0.46957275882352 0.16999011587256 12.011 > 24 *25 C 0.62882443308860 0.08871294755842 0.61973348583864 12.011 > 25 26 C 0.37117556691141 0.58871294755842 0.88026651416136 12.011 > 26 27 C 0.62882443308860 0.41128705244158 0.11973348583864 12.011 > 27 28 C 0.37117556691141 0.91128705244158 0.38026651416136 12.011 > 28 *29 Br 0.19776311317278 0.93192179150718 0.55750959665176 79.904 > 29 *30 Br 0.40285120326054 0.80793770835814 0.86013171789168 79.904 > 30 *31 Br 0.99133509941697 0.81878721991834 0.24474092781916 79.904 > 31 *32 Br 0.40972823401825 0.06858043326970 0.84833342945777 79.904 > 32 33 Br 0.40972823401825 0.43141956673030 0.34833342945777 79.904 > 33 34 Br 0.80223688682722 0.43192179150718 0.94249040334824 79.904 > 34 *35 Br 0.78546094670123 0.67372855237465 0.96910647365790 79.904 > 35 *36 Br 0.80652072341147 0.18284702895487 0.94037584518893 79.904 > 36 *37 Br 0.58386465959189 0.80069794358685 0.67141628908946 79.904 > 37 *38 Br 0.97052437696896 0.93619862441709 0.73770868162950 79.904 > 38 *39 Br 0.81964677545107 0.94126168856610 0.96032927510433 79.904 > 39 40 Br 0.18035322454893 0.44126168856610 0.53967072489567 79.904 > 40 41 Br 0.19347927658853 0.68284702895487 0.55962415481107 79.904 > 41 42 Br 0.41613534040811 0.30069794358685 0.82858371091054 79.904 > 42 43 Br 0.00866490058303 0.18121278008166 0.75525907218084 79.904 > 43 44 Br 0.78546094670123 0.82627144762535 0.46910647365790 79.904 > 44 45 Br 0.00866490058303 0.31878721991834 0.25525907218084 79.904 > 45 46 Br 0.21453905329877 0.17372855237465 0.53089352634210 79.904 > 46 47 Br 0.80223688682722 0.06807820849282 0.44249040334824 79.904 > 47 48 Br 0.02947562303104 0.43619862441709 0.76229131837050 79.904 > 48 49 Br 0.59027176598175 0.93141956673030 0.15166657054223 79.904 > 49 50 Br 0.40285120326054 0.69206229164186 0.36013171789168 79.904 > 50 51 Br 0.58386465959189 0.69930205641315 0.17141628908946 79.904 > 51 52 Br 0.41613534040811 0.19930205641315 0.32858371091054 79.904 > 52 53 Br 0.19776311317278 0.56807820849282 0.05750959665176 79.904 > 53 54 Br 0.02947562303104 0.06380137558291 0.26229131837050 79.904 > 54 55 Br 0.97052437696896 0.56380137558291 0.23770868162950 79.904 > 55 56 Br 0.59714879673946 0.19206229164186 0.13986828210832 79.904 > 56 57 Br 0.99133509941697 0.68121278008166 0.74474092781916 79.904 > 57 58 Br 0.81964677545107 0.55873831143390 0.46032927510433 79.904 > 58 59 Br 0.19347927658853 0.81715297104513 0.05962415481107 79.904 > 59 60 Br 0.80652072341147 0.31715297104513 0.44037584518893 79.904 > 60 61 Br 0.59714879673946 0.30793770835814 0.63986828210832 79.904 > 61 62 Br 0.18035322454893 0.05873831143390 0.03967072489567 79.904 > 62 63 Br 0.21453905329877 0.32627144762535 0.03089352634210 79.904 > 63 64 Br 0.59027176598175 0.56858043326970 0.65166657054223 79.904 > 64 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.841152280222474 0.000000000000000 0.000000000000000 b 0.000000000000000 16.225184469999995 0.000000000000000 c -6.968627480606773 0.000000000000000 11.251033229409826 Atomic positions (fractional): *1 Dy 0.16870265334990 0.45928990226150 0.96459321934026 162.500 > 1 2 Dy 0.66870265334990 0.45928990226150 0.96459321934026 162.500 > 1 *3 Dy 0.06965223339526 0.55823300486810 0.68614495771300 162.500 > 2 4 Dy 0.56965223339526 0.55823300486810 0.68614495771300 162.500 > 2 *5 Dy 0.14212127623498 0.81295903987966 0.44545110336823 162.500 > 3 6 Dy 0.64212127623498 0.81295903987966 0.44545110336823 162.500 > 3 *7 Dy 0.24699091311911 0.44356301839375 0.73609877716141 162.500 > 4 8 Dy 0.74699091311911 0.44356301839375 0.73609877716141 162.500 > 4 *9 Dy 0.25603177472484 0.16294839131606 0.72210070614970 162.500 > 5 10 Dy 0.75603177472484 0.16294839131606 0.72210070614970 162.500 > 5 11 Dy 0.14212127623498 0.68704096012034 0.94545110336823 162.500 > 6 12 Dy 0.64212127623498 0.68704096012034 0.94545110336823 162.500 > 6 13 Dy 0.16870265334990 0.04071009773851 0.46459321934026 162.500 > 7 14 Dy 0.66870265334990 0.04071009773851 0.46459321934026 162.500 > 7 15 Dy 0.24699091311911 0.05643698160625 0.23609877716141 162.500 > 8 16 Dy 0.74699091311911 0.05643698160625 0.23609877716141 162.500 > 8 17 Dy 0.25603177472484 0.33705160868394 0.22210070614970 162.500 > 9 18 Dy 0.75603177472484 0.33705160868394 0.22210070614970 162.500 > 9 19 Dy 0.06965223339526 0.94176699513190 0.18614495771300 162.500 > 10 20 Dy 0.56965223339526 0.94176699513190 0.18614495771300 162.500 > 10 21 Dy 0.25300908688089 0.55643698160625 0.26390122283860 162.500 > 11 22 Dy 0.75300908688089 0.55643698160625 0.26390122283860 162.500 > 11 23 Dy 0.33129734665010 0.54071009773850 0.03540678065974 162.500 > 12 24 Dy 0.83129734665010 0.54071009773850 0.03540678065974 162.500 > 12 25 Dy 0.33129734665010 0.95928990226150 0.53540678065974 162.500 > 13 26 Dy 0.83129734665010 0.95928990226150 0.53540678065974 162.500 > 13 27 Dy 0.43034776660474 0.05823300486810 0.81385504228700 162.500 > 14 28 Dy 0.93034776660474 0.05823300486810 0.81385504228700 162.500 > 14 29 Dy 0.35787872376502 0.18704096012034 0.55454889663177 162.500 > 15 30 Dy 0.85787872376502 0.18704096012034 0.55454889663177 162.500 > 15 31 Dy 0.43034776660474 0.44176699513190 0.31385504228700 162.500 > 16 32 Dy 0.93034776660474 0.44176699513190 0.31385504228700 162.500 > 16 33 Dy 0.24396822527517 0.83705160868394 0.27789929385030 162.500 > 17 34 Dy 0.74396822527517 0.83705160868394 0.27789929385030 162.500 > 17 35 Dy 0.24396822527517 0.66294839131606 0.77789929385030 162.500 > 18 36 Dy 0.74396822527517 0.66294839131606 0.77789929385030 162.500 > 18 37 Dy 0.35787872376502 0.31295903987966 0.05454889663177 162.500 > 19 38 Dy 0.85787872376502 0.31295903987966 0.05454889663177 162.500 > 19 39 Dy 0.25300908688089 0.94356301839375 0.76390122283859 162.500 > 20 40 Dy 0.75300908688089 0.94356301839375 0.76390122283859 162.500 > 20 *41 C 0.21372155111876 0.96957275882352 0.33000988412744 12.011 > 21 42 C 0.71372155111876 0.96957275882352 0.33000988412744 12.011 > 21 43 C 0.21372155111876 0.53042724117648 0.83000988412744 12.011 > 22 44 C 0.71372155111876 0.53042724117648 0.83000988412744 12.011 > 22 45 C 0.28627844888124 0.03042724117648 0.66999011587256 12.011 > 23 46 C 0.78627844888124 0.03042724117648 0.66999011587256 12.011 > 23 47 C 0.28627844888124 0.46957275882352 0.16999011587256 12.011 > 24 48 C 0.78627844888124 0.46957275882352 0.16999011587256 12.011 > 24 *49 C 0.31441221654430 0.08871294755842 0.61973348583864 12.011 > 25 50 C 0.81441221654430 0.08871294755842 0.61973348583864 12.011 > 25 51 C 0.18558778345570 0.58871294755842 0.88026651416136 12.011 > 26 52 C 0.68558778345570 0.58871294755842 0.88026651416136 12.011 > 26 53 C 0.31441221654430 0.41128705244158 0.11973348583864 12.011 > 27 54 C 0.81441221654430 0.41128705244158 0.11973348583864 12.011 > 27 55 C 0.18558778345570 0.91128705244158 0.38026651416136 12.011 > 28 56 C 0.68558778345570 0.91128705244158 0.38026651416136 12.011 > 28 *57 Br 0.09888155658639 0.93192179150718 0.55750959665176 79.904 > 29 58 Br 0.59888155658639 0.93192179150718 0.55750959665176 79.904 > 29 *59 Br 0.20142560163027 0.80793770835814 0.86013171789168 79.904 > 30 60 Br 0.70142560163027 0.80793770835814 0.86013171789168 79.904 > 30 *61 Br 0.49566754970849 0.81878721991834 0.24474092781916 79.904 > 31 62 Br 0.99566754970849 0.81878721991834 0.24474092781916 79.904 > 31 *63 Br 0.20486411700913 0.06858043326970 0.84833342945777 79.904 > 32 64 Br 0.70486411700913 0.06858043326970 0.84833342945777 79.904 > 32 65 Br 0.20486411700913 0.43141956673030 0.34833342945777 79.904 > 33 66 Br 0.70486411700913 0.43141956673030 0.34833342945777 79.904 > 33 67 Br 0.40111844341361 0.43192179150718 0.94249040334824 79.904 > 34 68 Br 0.90111844341361 0.43192179150718 0.94249040334824 79.904 > 34 *69 Br 0.39273047335061 0.67372855237465 0.96910647365790 79.904 > 35 70 Br 0.89273047335061 0.67372855237465 0.96910647365790 79.904 > 35 *71 Br 0.40326036170574 0.18284702895487 0.94037584518893 79.904 > 36 72 Br 0.90326036170574 0.18284702895487 0.94037584518893 79.904 > 36 *73 Br 0.29193232979595 0.80069794358685 0.67141628908946 79.904 > 37 74 Br 0.79193232979595 0.80069794358685 0.67141628908946 79.904 > 37 *75 Br 0.48526218848448 0.93619862441709 0.73770868162950 79.904 > 38 76 Br 0.98526218848448 0.93619862441709 0.73770868162950 79.904 > 38 *77 Br 0.40982338772554 0.94126168856610 0.96032927510433 79.904 > 39 78 Br 0.90982338772554 0.94126168856610 0.96032927510433 79.904 > 39 79 Br 0.09017661227446 0.44126168856610 0.53967072489567 79.904 > 40 80 Br 0.59017661227446 0.44126168856610 0.53967072489567 79.904 > 40 81 Br 0.09673963829426 0.68284702895487 0.55962415481107 79.904 > 41 82 Br 0.59673963829426 0.68284702895487 0.55962415481107 79.904 > 41 83 Br 0.20806767020405 0.30069794358685 0.82858371091054 79.904 > 42 84 Br 0.70806767020405 0.30069794358685 0.82858371091054 79.904 > 42 85 Br 0.00433245029151 0.18121278008166 0.75525907218084 79.904 > 43 86 Br 0.50433245029151 0.18121278008166 0.75525907218084 79.904 > 43 87 Br 0.39273047335061 0.82627144762535 0.46910647365790 79.904 > 44 88 Br 0.89273047335061 0.82627144762535 0.46910647365790 79.904 > 44 89 Br 0.00433245029151 0.31878721991834 0.25525907218084 79.904 > 45 90 Br 0.50433245029151 0.31878721991834 0.25525907218084 79.904 > 45 91 Br 0.10726952664939 0.17372855237465 0.53089352634210 79.904 > 46 92 Br 0.60726952664939 0.17372855237465 0.53089352634210 79.904 > 46 93 Br 0.40111844341361 0.06807820849282 0.44249040334824 79.904 > 47 94 Br 0.90111844341361 0.06807820849282 0.44249040334824 79.904 > 47 95 Br 0.01473781151552 0.43619862441709 0.76229131837050 79.904 > 48 96 Br 0.51473781151552 0.43619862441709 0.76229131837050 79.904 > 48 97 Br 0.29513588299087 0.93141956673030 0.15166657054223 79.904 > 49 98 Br 0.79513588299087 0.93141956673030 0.15166657054223 79.904 > 49 99 Br 0.20142560163027 0.69206229164186 0.36013171789168 79.904 > 50 100 Br 0.70142560163027 0.69206229164186 0.36013171789168 79.904 > 50 101 Br 0.29193232979595 0.69930205641315 0.17141628908946 79.904 > 51 102 Br 0.79193232979595 0.69930205641315 0.17141628908946 79.904 > 51 103 Br 0.20806767020405 0.19930205641315 0.32858371091054 79.904 > 52 104 Br 0.70806767020405 0.19930205641315 0.32858371091054 79.904 > 52 105 Br 0.09888155658639 0.56807820849282 0.05750959665176 79.904 > 53 106 Br 0.59888155658639 0.56807820849282 0.05750959665176 79.904 > 53 107 Br 0.01473781151552 0.06380137558291 0.26229131837050 79.904 > 54 108 Br 0.51473781151552 0.06380137558291 0.26229131837050 79.904 > 54 109 Br 0.48526218848448 0.56380137558291 0.23770868162950 79.904 > 55 110 Br 0.98526218848448 0.56380137558291 0.23770868162950 79.904 > 55 111 Br 0.29857439836973 0.19206229164186 0.13986828210832 79.904 > 56 112 Br 0.79857439836973 0.19206229164186 0.13986828210832 79.904 > 56 113 Br 0.49566754970849 0.68121278008166 0.74474092781916 79.904 > 57 114 Br 0.99566754970849 0.68121278008166 0.74474092781916 79.904 > 57 115 Br 0.40982338772554 0.55873831143390 0.46032927510433 79.904 > 58 116 Br 0.90982338772554 0.55873831143390 0.46032927510433 79.904 > 58 117 Br 0.09673963829426 0.81715297104513 0.05962415481107 79.904 > 59 118 Br 0.59673963829426 0.81715297104513 0.05962415481107 79.904 > 59 119 Br 0.40326036170574 0.31715297104513 0.44037584518893 79.904 > 60 120 Br 0.90326036170574 0.31715297104513 0.44037584518893 79.904 > 60 121 Br 0.29857439836973 0.30793770835814 0.63986828210832 79.904 > 61 122 Br 0.79857439836973 0.30793770835814 0.63986828210832 79.904 > 61 123 Br 0.09017661227446 0.05873831143390 0.03967072489567 79.904 > 62 124 Br 0.59017661227446 0.05873831143390 0.03967072489567 79.904 > 62 125 Br 0.10726952664939 0.32627144762535 0.03089352634210 79.904 > 63 126 Br 0.60726952664939 0.32627144762535 0.03089352634210 79.904 > 63 127 Br 0.29513588299087 0.56858043326970 0.65166657054223 79.904 > 64 128 Br 0.79513588299087 0.56858043326970 0.65166657054223 79.904 > 64 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2907748 0.0000000 -0.1872903 0.0000000 4.9158291 0.0000000 -0.1872917 0.0000000 5.0661720 -------------------------- Born effective charges -------------------------- 1 Dy 1.9049074 0.3622139 0.1547020 0.3469156 2.0760145 -0.5146506 0.1977034 -0.4371674 2.5289739 2 Dy 2.4363270 0.5688739 0.4569135 0.4321497 2.4185879 -0.3672322 0.9082459 -0.1308231 3.9387171 3 Dy 2.5644755 0.6473572 -0.4451449 0.7009548 3.6208835 -0.5985679 -0.4313363 -0.3748513 2.7713788 4 Dy 2.6101774 -0.7469955 -0.4141622 -0.7231827 3.5593138 0.5537674 -0.4474916 0.9045306 3.1978360 5 Dy 2.2363201 -0.7336348 -0.2022886 -0.7499922 3.1705237 0.9545088 -0.3007970 0.9740657 2.8464547 6 Dy 2.5644755 -0.6473572 -0.4451449 -0.7009548 3.6208835 0.5985679 -0.4313363 0.3748513 2.7713788 7 Dy 1.9049074 -0.3622139 0.1547020 -0.3469156 2.0760145 0.5146506 0.1977034 0.4371674 2.5289739 8 Dy 2.6101774 0.7469955 -0.4141622 0.7231827 3.5593138 -0.5537674 -0.4474916 -0.9045306 3.1978360 9 Dy 2.2363201 0.7336348 -0.2022886 0.7499922 3.1705237 -0.9545088 -0.3007970 -0.9740657 2.8464547 10 Dy 2.4363270 -0.5688739 0.4569135 -0.4321497 2.4185879 0.3672322 0.9082459 0.1308231 3.9387171 11 Dy 2.6101774 -0.7469955 -0.4141622 -0.7231827 3.5593138 0.5537674 -0.4474916 0.9045306 3.1978360 12 Dy 1.9049074 0.3622139 0.1547020 0.3469156 2.0760145 -0.5146506 0.1977034 -0.4371674 2.5289739 13 Dy 1.9049074 -0.3622139 0.1547020 -0.3469156 2.0760145 0.5146506 0.1977034 0.4371674 2.5289739 14 Dy 2.4363270 -0.5688739 0.4569135 -0.4321497 2.4185879 0.3672322 0.9082459 0.1308231 3.9387171 15 Dy 2.5644755 0.6473572 -0.4451449 0.7009548 3.6208835 -0.5985679 -0.4313363 -0.3748513 2.7713788 16 Dy 2.4363270 0.5688739 0.4569135 0.4321497 2.4185879 -0.3672322 0.9082459 -0.1308231 3.9387171 17 Dy 2.2363201 -0.7336348 -0.2022886 -0.7499922 3.1705237 0.9545088 -0.3007970 0.9740657 2.8464547 18 Dy 2.2363201 0.7336348 -0.2022886 0.7499922 3.1705237 -0.9545088 -0.3007970 -0.9740657 2.8464547 19 Dy 2.5644755 -0.6473572 -0.4451449 -0.7009548 3.6208835 0.5985679 -0.4313363 0.3748513 2.7713788 20 Dy 2.6101774 0.7469955 -0.4141622 0.7231827 3.5593138 -0.5537674 -0.4474916 -0.9045306 3.1978360 21 C -1.6079654 -0.1638400 0.3511694 -0.3358447 -1.8696267 -0.0279002 0.0340144 0.5027798 -2.4772858 22 C -1.6079654 0.1638400 0.3511694 0.3358447 -1.8696267 0.0279002 0.0340144 -0.5027798 -2.4772858 23 C -1.6079654 -0.1638400 0.3511694 -0.3358447 -1.8696267 -0.0279002 0.0340144 0.5027798 -2.4772858 24 C -1.6079654 0.1638400 0.3511694 0.3358447 -1.8696267 0.0279002 0.0340144 -0.5027798 -2.4772858 25 C -1.5902725 -0.2327833 0.0423138 -0.1600756 -2.4557540 0.0410957 0.2844810 -0.3439342 -1.7678183 26 C -1.5902725 0.2327833 0.0423138 0.1600756 -2.4557540 -0.0410957 0.2844810 0.3439342 -1.7678183 27 C -1.5902725 0.2327833 0.0423138 0.1600756 -2.4557540 -0.0410957 0.2844810 0.3439342 -1.7678183 28 C -1.5902725 -0.2327833 0.0423138 -0.1600756 -2.4557540 0.0410957 0.2844810 -0.3439342 -1.7678183 29 Br -0.7583988 -0.0498126 0.0542122 -0.0284509 -0.8690032 -0.1189377 0.0228517 -0.1078597 -0.9895170 30 Br -1.0398062 -0.5531287 0.4734166 -0.6907158 -1.9894744 0.4249351 0.5883023 0.5491223 -0.7451241 31 Br -0.9935730 -0.3145477 -0.3099496 -0.3433670 -0.7844606 0.0847310 -0.2368891 0.1768431 -1.0876362 32 Br -0.9805242 0.1680094 0.4580422 0.0786711 -1.1381578 -0.0753757 0.4440469 -0.0731621 -0.7769741 33 Br -0.9805242 -0.1680094 0.4580422 -0.0786711 -1.1381578 0.0753757 0.4440469 0.0731621 -0.7769741 34 Br -0.7583988 0.0498126 0.0542122 0.0284509 -0.8690032 0.1189377 0.0228517 0.1078597 -0.9895170 35 Br -0.9897031 -0.4458117 -0.2239627 -0.4450176 -0.9491702 0.3027710 -0.1656102 0.3193702 -1.1248736 36 Br -1.0212185 0.7684748 0.2642383 0.7952150 -1.5588545 -0.9471963 0.1814616 -0.8402254 -1.5169609 37 Br -0.7922697 -0.3768572 0.2195289 -0.3973003 -1.6951709 0.4164118 0.2030211 0.4044232 -1.3163466 38 Br -0.9880325 0.4890105 -0.2180159 0.3926201 -0.8789473 -0.2479053 -0.3356378 -0.1713496 -1.2192392 39 Br -0.9904435 -0.1040389 -0.6610130 -0.0851757 -0.6567037 0.2899640 -0.9463664 0.2947303 -2.2615846 40 Br -0.9904435 0.1040389 -0.6610130 0.0851757 -0.6567037 -0.2899640 -0.9463664 -0.2947303 -2.2615846 41 Br -1.0212185 -0.7684748 0.2642383 -0.7952150 -1.5588545 0.9471963 0.1814616 0.8402254 -1.5169609 42 Br -0.7922697 0.3768572 0.2195289 0.3973003 -1.6951709 -0.4164118 0.2030211 -0.4044232 -1.3163466 43 Br -0.9935730 -0.3145477 -0.3099496 -0.3433670 -0.7844606 0.0847310 -0.2368891 0.1768431 -1.0876362 44 Br -0.9897031 0.4458117 -0.2239627 0.4450176 -0.9491702 -0.3027710 -0.1656102 -0.3193702 -1.1248736 45 Br -0.9935730 0.3145477 -0.3099496 0.3433670 -0.7844606 -0.0847310 -0.2368891 -0.1768431 -1.0876362 46 Br -0.9897031 0.4458117 -0.2239627 0.4450176 -0.9491702 -0.3027710 -0.1656102 -0.3193702 -1.1248736 47 Br -0.7583988 -0.0498126 0.0542122 -0.0284509 -0.8690032 -0.1189377 0.0228517 -0.1078597 -0.9895170 48 Br -0.9880325 -0.4890105 -0.2180159 -0.3926201 -0.8789473 0.2479053 -0.3356378 0.1713496 -1.2192392 49 Br -0.9805242 0.1680094 0.4580422 0.0786711 -1.1381578 -0.0753757 0.4440469 -0.0731621 -0.7769741 50 Br -1.0398062 0.5531287 0.4734166 0.6907158 -1.9894744 -0.4249351 0.5883023 -0.5491223 -0.7451241 51 Br -0.7922697 0.3768572 0.2195289 0.3973003 -1.6951709 -0.4164118 0.2030211 -0.4044232 -1.3163466 52 Br -0.7922697 -0.3768572 0.2195289 -0.3973003 -1.6951709 0.4164118 0.2030211 0.4044232 -1.3163466 53 Br -0.7583988 0.0498126 0.0542122 0.0284509 -0.8690032 0.1189377 0.0228517 0.1078597 -0.9895170 54 Br -0.9880325 0.4890105 -0.2180159 0.3926201 -0.8789473 -0.2479053 -0.3356378 -0.1713496 -1.2192392 55 Br -0.9880325 -0.4890105 -0.2180159 -0.3926201 -0.8789473 0.2479053 -0.3356378 0.1713496 -1.2192392 56 Br -1.0398062 -0.5531287 0.4734166 -0.6907158 -1.9894744 0.4249351 0.5883023 0.5491223 -0.7451241 57 Br -0.9935730 0.3145477 -0.3099496 0.3433670 -0.7844606 -0.0847310 -0.2368891 -0.1768431 -1.0876362 58 Br -0.9904435 0.1040389 -0.6610130 0.0851757 -0.6567037 -0.2899640 -0.9463664 -0.2947303 -2.2615846 59 Br -1.0212185 0.7684748 0.2642383 0.7952150 -1.5588545 -0.9471963 0.1814616 -0.8402254 -1.5169609 60 Br -1.0212185 -0.7684748 0.2642383 -0.7952150 -1.5588545 0.9471963 0.1814616 0.8402254 -1.5169609 61 Br -1.0398062 0.5531287 0.4734166 0.6907158 -1.9894744 -0.4249351 0.5883023 -0.5491223 -0.7451241 62 Br -0.9904435 -0.1040389 -0.6610130 -0.0851757 -0.6567037 0.2899640 -0.9463664 0.2947303 -2.2615846 63 Br -0.9897031 -0.4458117 -0.2239627 -0.4450176 -0.9491702 0.3027710 -0.1656102 0.3193702 -1.1248736 64 Br -0.9805242 -0.1680094 0.4580422 -0.0786711 -1.1381578 0.0753757 0.4440469 0.0731621 -0.7769741 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 9408 Number of blocks in projector: 9408 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: 2048 Use submatrix version of eigh solver. (1) Block: 500 / 2048 (2) Block: 250 / 500 (2) 219 eigenvectors found. (2) Block: 500 / 500 (2) 221 eigenvectors found. (2) Complementary block size: 60 (2) Compute compressed projector. (2) Use standard solver. (2) 29 eigenvectors found. (1) 469 eigenvectors found. (1) Block: 1000 / 2048 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 225 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1500 / 2048 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 2048 / 2048 (2) Block: 250 / 548 (2) 233 eigenvectors found. (2) Block: 548 / 548 (2) 285 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 531 eigenvectors found. (1) Complementary block size: 98 (1) Compute compressed projector. (1) Use standard solver. (1) 67 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 2048 Use submatrix version of eigh solver. (1) Block: 500 / 2048 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 222 eigenvectors found. (2) Complementary block size: 60 (2) Compute compressed projector. (2) Use standard solver. (2) 28 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1000 / 2048 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 474 eigenvectors found. (1) Block: 1500 / 2048 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 2048 / 2048 (2) Block: 250 / 548 (2) 230 eigenvectors found. (2) Block: 548 / 548 (2) 269 eigenvectors found. (2) Complementary block size: 49 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 518 eigenvectors found. (1) Complementary block size: 120 (1) Compute compressed projector. (1) Use standard solver. (1) 88 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 2048 Use submatrix version of eigh solver. (1) Block: 500 / 2048 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 222 eigenvectors found. (2) Complementary block size: 60 (2) Compute compressed projector. (2) Use standard solver. (2) 28 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1000 / 2048 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 474 eigenvectors found. (1) Block: 1500 / 2048 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 2048 / 2048 (2) Block: 250 / 548 (2) 230 eigenvectors found. (2) Block: 548 / 548 (2) 269 eigenvectors found. (2) Complementary block size: 49 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 518 eigenvectors found. (1) Complementary block size: 120 (1) Compute compressed projector. (1) Use standard solver. (1) 88 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 1088 Use submatrix version of eigh solver. (1) Block: 500 / 1088 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1088 / 1088 (2) Block: 250 / 588 (2) 238 eigenvectors found. (2) Block: 500 / 588 (2) 239 eigenvectors found. (2) Block: 588 / 588 (2) 73 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 572 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1088 Use submatrix version of eigh solver. (1) Block: 500 / 1088 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1088 / 1088 (2) Block: 250 / 588 (2) 238 eigenvectors found. (2) Block: 500 / 588 (2) 239 eigenvectors found. (2) Block: 588 / 588 (2) 73 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 572 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1088 Use submatrix version of eigh solver. (1) Block: 500 / 1088 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1088 / 1088 (2) Block: 250 / 588 (2) 238 eigenvectors found. (2) Block: 500 / 588 (2) 234 eigenvectors found. (2) Block: 588 / 588 (2) 73 eigenvectors found. (2) Complementary block size: 43 (2) Compute compressed projector. (2) Use standard solver. (2) 27 eigenvectors found. (1) 572 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. Tree of FC basis block matrices: - (9408, 9265), data: False |-- (1088, 1072), data: False |-- (1088, 16), data: (1088, 32) @ (32, 16) |-- (588, 572), data: False |-- (588, 27), data: (588, 43) @ (43, 27) |-- (88, 73), data: True |-- (250, 234), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (1088, 1072), data: False |-- (1088, 16), data: (1088, 32) @ (32, 16) |-- (588, 572), data: False |-- (588, 22), data: (588, 38) @ (38, 22) |-- (88, 73), data: True |-- (250, 239), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (1088, 1072), data: False |-- (1088, 16), data: (1088, 32) @ (32, 16) |-- (588, 572), data: False |-- (588, 22), data: (588, 38) @ (38, 22) |-- (88, 73), data: True |-- (250, 239), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (2048, 2016), data: False |-- (2048, 88), data: (2048, 120) @ (120, 88) |-- (548, 518), data: False |-- (548, 19), data: (548, 49) @ (49, 19) |-- (298, 269), data: True |-- (250, 230), data: True |-- (500, 468), data: False |-- (500, 26), data: (500, 58) @ (58, 26) |-- (250, 220), data: True |-- (250, 222), data: True |-- (500, 474), data: False |-- (500, 24), data: (500, 50) @ (50, 24) |-- (250, 226), data: True |-- (250, 224), data: True |-- (500, 468), data: False |-- (500, 28), data: (500, 60) @ (60, 28) |-- (250, 222), data: True |-- (250, 218), data: True |-- (2048, 2016), data: False |-- (2048, 88), data: (2048, 120) @ (120, 88) |-- (548, 518), data: False |-- (548, 19), data: (548, 49) @ (49, 19) |-- (298, 269), data: True |-- (250, 230), data: True |-- (500, 468), data: False |-- (500, 26), data: (500, 58) @ (58, 26) |-- (250, 220), data: True |-- (250, 222), data: True |-- (500, 474), data: False |-- (500, 24), data: (500, 50) @ (50, 24) |-- (250, 226), data: True |-- (250, 224), data: True |-- (500, 468), data: False |-- (500, 28), data: (500, 60) @ (60, 28) |-- (250, 222), data: True |-- (250, 218), data: True |-- (2048, 2017), data: False |-- (2048, 67), data: (2048, 98) @ (98, 67) |-- (548, 531), data: False |-- (548, 13), data: (548, 30) @ (30, 13) |-- (298, 285), data: True |-- (250, 233), data: True |-- (500, 477), data: False |-- (500, 19), data: (500, 42) @ (42, 19) |-- (250, 231), data: True |-- (250, 227), data: True |-- (500, 473), data: False |-- (500, 25), data: (500, 52) @ (52, 25) |-- (250, 225), data: True |-- (250, 223), data: True |-- (500, 469), data: False |-- (500, 29), data: (500, 60) @ (60, 29) |-- (250, 221), data: True |-- (250, 219), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 100 / 1920 - Time: 4.688 Solver_block: 200 / 1920 - Time: 4.603 Solver_block: 300 / 1920 - Time: 4.589 Solver_block: 400 / 1920 - Time: 4.486 Solver_block: 500 / 1920 - Time: 4.562 Solver_block: 600 / 1920 - Time: 4.583 Solver_block: 700 / 1920 - Time: 4.596 Solver_block: 800 / 1920 - Time: 4.687 Solver_block: 900 / 1920 - Time: 4.653 Solver_block: 1000 / 1920 - Time: 4.623 Solver_block: 1100 / 1920 - Time: 4.651 Solver_block: 1200 / 1920 - Time: 4.516 Solver_block: 1300 / 1920 - Time: 4.697 Solver_block: 1400 / 1920 - Time: 4.688 Solver_block: 1500 / 1920 - Time: 4.742 Solver_block: 1600 / 1920 - Time: 4.634 Solver_block: 1700 / 1920 - Time: 4.911 Solver_block: 1800 / 1920 - Time: 4.850 Solver_block: 1900 / 1920 - Time: 4.777 Solver_block: 1920 / 1920 - Time: 1.551 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 92.424 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 37056/37056 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 9408 Number of blocks in projector: 9408 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: 2048 Use submatrix version of eigh solver. (1) Block: 500 / 2048 (2) Block: 250 / 500 (2) 219 eigenvectors found. (2) Block: 500 / 500 (2) 221 eigenvectors found. (2) Complementary block size: 60 (2) Compute compressed projector. (2) Use standard solver. (2) 29 eigenvectors found. (1) 469 eigenvectors found. (1) Block: 1000 / 2048 (2) Block: 250 / 500 (2) 223 eigenvectors found. (2) Block: 500 / 500 (2) 225 eigenvectors found. (2) Complementary block size: 52 (2) Compute compressed projector. (2) Use standard solver. (2) 25 eigenvectors found. (1) 473 eigenvectors found. (1) Block: 1500 / 2048 (2) Block: 250 / 500 (2) 227 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 477 eigenvectors found. (1) Block: 2048 / 2048 (2) Block: 250 / 548 (2) 233 eigenvectors found. (2) Block: 548 / 548 (2) 285 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 531 eigenvectors found. (1) Complementary block size: 98 (1) Compute compressed projector. (1) Use standard solver. (1) 67 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 2048 Use submatrix version of eigh solver. (1) Block: 500 / 2048 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 222 eigenvectors found. (2) Complementary block size: 60 (2) Compute compressed projector. (2) Use standard solver. (2) 28 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1000 / 2048 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 474 eigenvectors found. (1) Block: 1500 / 2048 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 2048 / 2048 (2) Block: 250 / 548 (2) 230 eigenvectors found. (2) Block: 548 / 548 (2) 269 eigenvectors found. (2) Complementary block size: 49 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 518 eigenvectors found. (1) Complementary block size: 120 (1) Compute compressed projector. (1) Use standard solver. (1) 88 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 2048 Use submatrix version of eigh solver. (1) Block: 500 / 2048 (2) Block: 250 / 500 (2) 218 eigenvectors found. (2) Block: 500 / 500 (2) 222 eigenvectors found. (2) Complementary block size: 60 (2) Compute compressed projector. (2) Use standard solver. (2) 28 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 1000 / 2048 (2) Block: 250 / 500 (2) 224 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 50 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 474 eigenvectors found. (1) Block: 1500 / 2048 (2) Block: 250 / 500 (2) 222 eigenvectors found. (2) Block: 500 / 500 (2) 220 eigenvectors found. (2) Complementary block size: 58 (2) Compute compressed projector. (2) Use standard solver. (2) 26 eigenvectors found. (1) 468 eigenvectors found. (1) Block: 2048 / 2048 (2) Block: 250 / 548 (2) 230 eigenvectors found. (2) Block: 548 / 548 (2) 269 eigenvectors found. (2) Complementary block size: 49 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 518 eigenvectors found. (1) Complementary block size: 120 (1) Compute compressed projector. (1) Use standard solver. (1) 88 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 1088 Use submatrix version of eigh solver. (1) Block: 500 / 1088 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1088 / 1088 (2) Block: 250 / 588 (2) 238 eigenvectors found. (2) Block: 500 / 588 (2) 239 eigenvectors found. (2) Block: 588 / 588 (2) 73 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 572 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1088 Use submatrix version of eigh solver. (1) Block: 500 / 1088 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 235 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 15 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1088 / 1088 (2) Block: 250 / 588 (2) 238 eigenvectors found. (2) Block: 500 / 588 (2) 239 eigenvectors found. (2) Block: 588 / 588 (2) 73 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 22 eigenvectors found. (1) 572 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1088 Use submatrix version of eigh solver. (1) Block: 500 / 1088 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 1088 / 1088 (2) Block: 250 / 588 (2) 238 eigenvectors found. (2) Block: 500 / 588 (2) 234 eigenvectors found. (2) Block: 588 / 588 (2) 73 eigenvectors found. (2) Complementary block size: 43 (2) Compute compressed projector. (2) Use standard solver. (2) 27 eigenvectors found. (1) 572 eigenvectors found. (1) Complementary block size: 32 (1) Compute compressed projector. (1) Use standard solver. (1) 16 eigenvectors found. Tree of FC basis block matrices: - (9408, 9265), data: False |-- (1088, 1072), data: False |-- (1088, 16), data: (1088, 32) @ (32, 16) |-- (588, 572), data: False |-- (588, 27), data: (588, 43) @ (43, 27) |-- (88, 73), data: True |-- (250, 234), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 14), data: (500, 30) @ (30, 14) |-- (250, 236), data: True |-- (250, 234), data: True |-- (1088, 1072), data: False |-- (1088, 16), data: (1088, 32) @ (32, 16) |-- (588, 572), data: False |-- (588, 22), data: (588, 38) @ (38, 22) |-- (88, 73), data: True |-- (250, 239), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (1088, 1072), data: False |-- (1088, 16), data: (1088, 32) @ (32, 16) |-- (588, 572), data: False |-- (588, 22), data: (588, 38) @ (38, 22) |-- (88, 73), data: True |-- (250, 239), data: True |-- (250, 238), data: True |-- (500, 484), data: False |-- (500, 15), data: (500, 31) @ (31, 15) |-- (250, 235), data: True |-- (250, 234), data: True |-- (2048, 2016), data: False |-- (2048, 88), data: (2048, 120) @ (120, 88) |-- (548, 518), data: False |-- (548, 19), data: (548, 49) @ (49, 19) |-- (298, 269), data: True |-- (250, 230), data: True |-- (500, 468), data: False |-- (500, 26), data: (500, 58) @ (58, 26) |-- (250, 220), data: True |-- (250, 222), data: True |-- (500, 474), data: False |-- (500, 24), data: (500, 50) @ (50, 24) |-- (250, 226), data: True |-- (250, 224), data: True |-- (500, 468), data: False |-- (500, 28), data: (500, 60) @ (60, 28) |-- (250, 222), data: True |-- (250, 218), data: True |-- (2048, 2016), data: False |-- (2048, 88), data: (2048, 120) @ (120, 88) |-- (548, 518), data: False |-- (548, 19), data: (548, 49) @ (49, 19) |-- (298, 269), data: True |-- (250, 230), data: True |-- (500, 468), data: False |-- (500, 26), data: (500, 58) @ (58, 26) |-- (250, 220), data: True |-- (250, 222), data: True |-- (500, 474), data: False |-- (500, 24), data: (500, 50) @ (50, 24) |-- (250, 226), data: True |-- (250, 224), data: True |-- (500, 468), data: False |-- (500, 28), data: (500, 60) @ (60, 28) |-- (250, 222), data: True |-- (250, 218), data: True |-- (2048, 2017), data: False |-- (2048, 67), data: (2048, 98) @ (98, 67) |-- (548, 531), data: False |-- (548, 13), data: (548, 30) @ (30, 13) |-- (298, 285), data: True |-- (250, 233), data: True |-- (500, 477), data: False |-- (500, 19), data: (500, 42) @ (42, 19) |-- (250, 231), data: True |-- (250, 227), data: True |-- (500, 473), data: False |-- (500, 25), data: (500, 52) @ (52, 25) |-- (250, 225), data: True |-- (250, 223), data: True |-- (500, 469), data: False |-- (500, 29), data: (500, 60) @ (60, 29) |-- (250, 221), data: True |-- (250, 219), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 17:45:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:45:09]------------------------- Compiled with OpenMP support (max 48 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.920576140111237 0.000000000000000 0.000000000000000 b 0.000000000000000 16.225184469999995 0.000000000000000 c -6.968627480606773 0.000000000000000 11.251033229409826 Atomic positions (fractional): 1 Dy 0.33740530669981 0.45928990226150 0.96459321934026 162.500 2 Dy 0.13930446679052 0.55823300486810 0.68614495771300 162.500 3 Dy 0.28424255246997 0.81295903987966 0.44545110336823 162.500 4 Dy 0.49398182623821 0.44356301839375 0.73609877716141 162.500 5 Dy 0.51206354944967 0.16294839131606 0.72210070614970 162.500 6 Dy 0.28424255246997 0.68704096012034 0.94545110336823 162.500 7 Dy 0.33740530669981 0.04071009773851 0.46459321934026 162.500 8 Dy 0.49398182623821 0.05643698160625 0.23609877716141 162.500 9 Dy 0.51206354944967 0.33705160868394 0.22210070614970 162.500 10 Dy 0.13930446679052 0.94176699513190 0.18614495771300 162.500 11 Dy 0.50601817376179 0.55643698160625 0.26390122283860 162.500 12 Dy 0.66259469330019 0.54071009773850 0.03540678065974 162.500 13 Dy 0.66259469330019 0.95928990226150 0.53540678065974 162.500 14 Dy 0.86069553320948 0.05823300486810 0.81385504228700 162.500 15 Dy 0.71575744753003 0.18704096012034 0.55454889663177 162.500 16 Dy 0.86069553320948 0.44176699513190 0.31385504228700 162.500 17 Dy 0.48793645055033 0.83705160868394 0.27789929385030 162.500 18 Dy 0.48793645055033 0.66294839131606 0.77789929385030 162.500 19 Dy 0.71575744753003 0.31295903987966 0.05454889663177 162.500 20 Dy 0.50601817376179 0.94356301839375 0.76390122283859 162.500 21 C 0.42744310223753 0.96957275882352 0.33000988412744 12.011 22 C 0.42744310223753 0.53042724117648 0.83000988412744 12.011 23 C 0.57255689776247 0.03042724117648 0.66999011587256 12.011 24 C 0.57255689776247 0.46957275882352 0.16999011587256 12.011 25 C 0.62882443308860 0.08871294755842 0.61973348583864 12.011 26 C 0.37117556691141 0.58871294755842 0.88026651416136 12.011 27 C 0.62882443308860 0.41128705244158 0.11973348583864 12.011 28 C 0.37117556691141 0.91128705244158 0.38026651416136 12.011 29 Br 0.19776311317278 0.93192179150718 0.55750959665176 79.904 30 Br 0.40285120326054 0.80793770835814 0.86013171789168 79.904 31 Br 0.99133509941697 0.81878721991834 0.24474092781916 79.904 32 Br 0.40972823401825 0.06858043326970 0.84833342945777 79.904 33 Br 0.40972823401825 0.43141956673030 0.34833342945777 79.904 34 Br 0.80223688682722 0.43192179150718 0.94249040334824 79.904 35 Br 0.78546094670123 0.67372855237465 0.96910647365790 79.904 36 Br 0.80652072341147 0.18284702895487 0.94037584518893 79.904 37 Br 0.58386465959189 0.80069794358685 0.67141628908946 79.904 38 Br 0.97052437696896 0.93619862441709 0.73770868162950 79.904 39 Br 0.81964677545107 0.94126168856610 0.96032927510433 79.904 40 Br 0.18035322454893 0.44126168856610 0.53967072489567 79.904 41 Br 0.19347927658853 0.68284702895487 0.55962415481107 79.904 42 Br 0.41613534040811 0.30069794358685 0.82858371091054 79.904 43 Br 0.00866490058303 0.18121278008166 0.75525907218084 79.904 44 Br 0.78546094670123 0.82627144762535 0.46910647365790 79.904 45 Br 0.00866490058303 0.31878721991834 0.25525907218084 79.904 46 Br 0.21453905329877 0.17372855237465 0.53089352634210 79.904 47 Br 0.80223688682722 0.06807820849282 0.44249040334824 79.904 48 Br 0.02947562303104 0.43619862441709 0.76229131837050 79.904 49 Br 0.59027176598175 0.93141956673030 0.15166657054223 79.904 50 Br 0.40285120326054 0.69206229164186 0.36013171789168 79.904 51 Br 0.58386465959189 0.69930205641315 0.17141628908946 79.904 52 Br 0.41613534040811 0.19930205641315 0.32858371091054 79.904 53 Br 0.19776311317278 0.56807820849282 0.05750959665176 79.904 54 Br 0.02947562303104 0.06380137558291 0.26229131837050 79.904 55 Br 0.97052437696896 0.56380137558291 0.23770868162950 79.904 56 Br 0.59714879673946 0.19206229164186 0.13986828210832 79.904 57 Br 0.99133509941697 0.68121278008166 0.74474092781916 79.904 58 Br 0.81964677545107 0.55873831143390 0.46032927510433 79.904 59 Br 0.19347927658853 0.81715297104513 0.05962415481107 79.904 60 Br 0.80652072341147 0.31715297104513 0.44037584518893 79.904 61 Br 0.59714879673946 0.30793770835814 0.63986828210832 79.904 62 Br 0.18035322454893 0.05873831143390 0.03967072489567 79.904 63 Br 0.21453905329877 0.32627144762535 0.03089352634210 79.904 64 Br 0.59027176598175 0.56858043326970 0.65166657054223 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.841152280222474 0.000000000000000 0.000000000000000 b 0.000000000000000 16.225184469999995 0.000000000000000 c -6.968627480606773 0.000000000000000 11.251033229409826 Atomic positions (fractional): 1 Dy 0.16870265334990 0.45928990226150 0.96459321934026 162.500 > 1 2 Dy 0.66870265334990 0.45928990226150 0.96459321934026 162.500 > 1 3 Dy 0.06965223339526 0.55823300486810 0.68614495771300 162.500 > 3 4 Dy 0.56965223339526 0.55823300486810 0.68614495771300 162.500 > 3 5 Dy 0.14212127623498 0.81295903987966 0.44545110336823 162.500 > 5 6 Dy 0.64212127623498 0.81295903987966 0.44545110336823 162.500 > 5 7 Dy 0.24699091311911 0.44356301839375 0.73609877716141 162.500 > 7 8 Dy 0.74699091311911 0.44356301839375 0.73609877716141 162.500 > 7 9 Dy 0.25603177472484 0.16294839131606 0.72210070614970 162.500 > 9 10 Dy 0.75603177472484 0.16294839131606 0.72210070614970 162.500 > 9 11 Dy 0.14212127623498 0.68704096012034 0.94545110336823 162.500 > 11 12 Dy 0.64212127623498 0.68704096012034 0.94545110336823 162.500 > 11 13 Dy 0.16870265334990 0.04071009773851 0.46459321934026 162.500 > 13 14 Dy 0.66870265334990 0.04071009773851 0.46459321934026 162.500 > 13 15 Dy 0.24699091311911 0.05643698160625 0.23609877716141 162.500 > 15 16 Dy 0.74699091311911 0.05643698160625 0.23609877716141 162.500 > 15 17 Dy 0.25603177472484 0.33705160868394 0.22210070614970 162.500 > 17 18 Dy 0.75603177472484 0.33705160868394 0.22210070614970 162.500 > 17 19 Dy 0.06965223339526 0.94176699513190 0.18614495771300 162.500 > 19 20 Dy 0.56965223339526 0.94176699513190 0.18614495771300 162.500 > 19 21 Dy 0.25300908688089 0.55643698160625 0.26390122283860 162.500 > 21 22 Dy 0.75300908688089 0.55643698160625 0.26390122283860 162.500 > 21 23 Dy 0.33129734665010 0.54071009773850 0.03540678065974 162.500 > 23 24 Dy 0.83129734665010 0.54071009773850 0.03540678065974 162.500 > 23 25 Dy 0.33129734665010 0.95928990226150 0.53540678065974 162.500 > 25 26 Dy 0.83129734665010 0.95928990226150 0.53540678065974 162.500 > 25 27 Dy 0.43034776660474 0.05823300486810 0.81385504228700 162.500 > 27 28 Dy 0.93034776660474 0.05823300486810 0.81385504228700 162.500 > 27 29 Dy 0.35787872376502 0.18704096012034 0.55454889663177 162.500 > 29 30 Dy 0.85787872376502 0.18704096012034 0.55454889663177 162.500 > 29 31 Dy 0.43034776660474 0.44176699513190 0.31385504228700 162.500 > 31 32 Dy 0.93034776660474 0.44176699513190 0.31385504228700 162.500 > 31 33 Dy 0.24396822527517 0.83705160868394 0.27789929385030 162.500 > 33 34 Dy 0.74396822527517 0.83705160868394 0.27789929385030 162.500 > 33 35 Dy 0.24396822527517 0.66294839131606 0.77789929385030 162.500 > 35 36 Dy 0.74396822527517 0.66294839131606 0.77789929385030 162.500 > 35 37 Dy 0.35787872376502 0.31295903987966 0.05454889663177 162.500 > 37 38 Dy 0.85787872376502 0.31295903987966 0.05454889663177 162.500 > 37 39 Dy 0.25300908688089 0.94356301839375 0.76390122283859 162.500 > 39 40 Dy 0.75300908688089 0.94356301839375 0.76390122283859 162.500 > 39 41 C 0.21372155111876 0.96957275882352 0.33000988412744 12.011 > 41 42 C 0.71372155111876 0.96957275882352 0.33000988412744 12.011 > 41 43 C 0.21372155111876 0.53042724117648 0.83000988412744 12.011 > 43 44 C 0.71372155111876 0.53042724117648 0.83000988412744 12.011 > 43 45 C 0.28627844888124 0.03042724117648 0.66999011587256 12.011 > 45 46 C 0.78627844888124 0.03042724117648 0.66999011587256 12.011 > 45 47 C 0.28627844888124 0.46957275882352 0.16999011587256 12.011 > 47 48 C 0.78627844888124 0.46957275882352 0.16999011587256 12.011 > 47 49 C 0.31441221654430 0.08871294755842 0.61973348583864 12.011 > 49 50 C 0.81441221654430 0.08871294755842 0.61973348583864 12.011 > 49 51 C 0.18558778345570 0.58871294755842 0.88026651416136 12.011 > 51 52 C 0.68558778345570 0.58871294755842 0.88026651416136 12.011 > 51 53 C 0.31441221654430 0.41128705244158 0.11973348583864 12.011 > 53 54 C 0.81441221654430 0.41128705244158 0.11973348583864 12.011 > 53 55 C 0.18558778345570 0.91128705244158 0.38026651416136 12.011 > 55 56 C 0.68558778345570 0.91128705244158 0.38026651416136 12.011 > 55 57 Br 0.09888155658639 0.93192179150718 0.55750959665176 79.904 > 57 58 Br 0.59888155658639 0.93192179150718 0.55750959665176 79.904 > 57 59 Br 0.20142560163027 0.80793770835814 0.86013171789168 79.904 > 59 60 Br 0.70142560163027 0.80793770835814 0.86013171789168 79.904 > 59 61 Br 0.49566754970849 0.81878721991834 0.24474092781916 79.904 > 61 62 Br 0.99566754970849 0.81878721991834 0.24474092781916 79.904 > 61 63 Br 0.20486411700913 0.06858043326970 0.84833342945777 79.904 > 63 64 Br 0.70486411700913 0.06858043326970 0.84833342945777 79.904 > 63 65 Br 0.20486411700913 0.43141956673030 0.34833342945777 79.904 > 65 66 Br 0.70486411700913 0.43141956673030 0.34833342945777 79.904 > 65 67 Br 0.40111844341361 0.43192179150718 0.94249040334824 79.904 > 67 68 Br 0.90111844341361 0.43192179150718 0.94249040334824 79.904 > 67 69 Br 0.39273047335061 0.67372855237465 0.96910647365790 79.904 > 69 70 Br 0.89273047335061 0.67372855237465 0.96910647365790 79.904 > 69 71 Br 0.40326036170574 0.18284702895487 0.94037584518893 79.904 > 71 72 Br 0.90326036170574 0.18284702895487 0.94037584518893 79.904 > 71 73 Br 0.29193232979595 0.80069794358685 0.67141628908946 79.904 > 73 74 Br 0.79193232979595 0.80069794358685 0.67141628908946 79.904 > 73 75 Br 0.48526218848448 0.93619862441709 0.73770868162950 79.904 > 75 76 Br 0.98526218848448 0.93619862441709 0.73770868162950 79.904 > 75 77 Br 0.40982338772554 0.94126168856610 0.96032927510433 79.904 > 77 78 Br 0.90982338772554 0.94126168856610 0.96032927510433 79.904 > 77 79 Br 0.09017661227446 0.44126168856610 0.53967072489567 79.904 > 79 80 Br 0.59017661227446 0.44126168856610 0.53967072489567 79.904 > 79 81 Br 0.09673963829426 0.68284702895487 0.55962415481107 79.904 > 81 82 Br 0.59673963829426 0.68284702895487 0.55962415481107 79.904 > 81 83 Br 0.20806767020405 0.30069794358685 0.82858371091054 79.904 > 83 84 Br 0.70806767020405 0.30069794358685 0.82858371091054 79.904 > 83 85 Br 0.00433245029151 0.18121278008166 0.75525907218084 79.904 > 85 86 Br 0.50433245029151 0.18121278008166 0.75525907218084 79.904 > 85 87 Br 0.39273047335061 0.82627144762535 0.46910647365790 79.904 > 87 88 Br 0.89273047335061 0.82627144762535 0.46910647365790 79.904 > 87 89 Br 0.00433245029151 0.31878721991834 0.25525907218084 79.904 > 89 90 Br 0.50433245029151 0.31878721991834 0.25525907218084 79.904 > 89 91 Br 0.10726952664939 0.17372855237465 0.53089352634210 79.904 > 91 92 Br 0.60726952664939 0.17372855237465 0.53089352634210 79.904 > 91 93 Br 0.40111844341361 0.06807820849282 0.44249040334824 79.904 > 93 94 Br 0.90111844341361 0.06807820849282 0.44249040334824 79.904 > 93 95 Br 0.01473781151552 0.43619862441709 0.76229131837050 79.904 > 95 96 Br 0.51473781151552 0.43619862441709 0.76229131837050 79.904 > 95 97 Br 0.29513588299087 0.93141956673030 0.15166657054223 79.904 > 97 98 Br 0.79513588299087 0.93141956673030 0.15166657054223 79.904 > 97 99 Br 0.20142560163027 0.69206229164186 0.36013171789168 79.904 > 99 100 Br 0.70142560163027 0.69206229164186 0.36013171789168 79.904 > 99 101 Br 0.29193232979595 0.69930205641315 0.17141628908946 79.904 > 101 102 Br 0.79193232979595 0.69930205641315 0.17141628908946 79.904 > 101 103 Br 0.20806767020405 0.19930205641315 0.32858371091054 79.904 > 103 104 Br 0.70806767020405 0.19930205641315 0.32858371091054 79.904 > 103 105 Br 0.09888155658639 0.56807820849282 0.05750959665176 79.904 > 105 106 Br 0.59888155658639 0.56807820849282 0.05750959665176 79.904 > 105 107 Br 0.01473781151552 0.06380137558291 0.26229131837050 79.904 > 107 108 Br 0.51473781151552 0.06380137558291 0.26229131837050 79.904 > 107 109 Br 0.48526218848448 0.56380137558291 0.23770868162950 79.904 > 109 110 Br 0.98526218848448 0.56380137558291 0.23770868162950 79.904 > 109 111 Br 0.29857439836973 0.19206229164186 0.13986828210832 79.904 > 111 112 Br 0.79857439836973 0.19206229164186 0.13986828210832 79.904 > 111 113 Br 0.49566754970849 0.68121278008166 0.74474092781916 79.904 > 113 114 Br 0.99566754970849 0.68121278008166 0.74474092781916 79.904 > 113 115 Br 0.40982338772554 0.55873831143390 0.46032927510433 79.904 > 115 116 Br 0.90982338772554 0.55873831143390 0.46032927510433 79.904 > 115 117 Br 0.09673963829426 0.81715297104513 0.05962415481107 79.904 > 117 118 Br 0.59673963829426 0.81715297104513 0.05962415481107 79.904 > 117 119 Br 0.40326036170574 0.31715297104513 0.44037584518893 79.904 > 119 120 Br 0.90326036170574 0.31715297104513 0.44037584518893 79.904 > 119 121 Br 0.29857439836973 0.30793770835814 0.63986828210832 79.904 > 121 122 Br 0.79857439836973 0.30793770835814 0.63986828210832 79.904 > 121 123 Br 0.09017661227446 0.05873831143390 0.03967072489567 79.904 > 123 124 Br 0.59017661227446 0.05873831143390 0.03967072489567 79.904 > 123 125 Br 0.10726952664939 0.32627144762535 0.03089352634210 79.904 > 125 126 Br 0.60726952664939 0.32627144762535 0.03089352634210 79.904 > 125 127 Br 0.29513588299087 0.56858043326970 0.65166657054223 79.904 > 127 128 Br 0.79513588299087 0.56858043326970 0.65166657054223 79.904 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2907748 0.0000000 -0.1872903 0.0000000 4.9158291 0.0000000 -0.1872917 0.0000000 5.0661720 -------------------------- Born effective charges -------------------------- 1 Dy 1.9049074 0.3622139 0.1547020 0.3469156 2.0760145 -0.5146506 0.1977034 -0.4371674 2.5289739 2 Dy 2.4363270 0.5688739 0.4569135 0.4321497 2.4185879 -0.3672322 0.9082459 -0.1308231 3.9387171 3 Dy 2.5644755 0.6473572 -0.4451449 0.7009548 3.6208835 -0.5985679 -0.4313363 -0.3748513 2.7713788 4 Dy 2.6101774 -0.7469955 -0.4141622 -0.7231827 3.5593138 0.5537674 -0.4474916 0.9045306 3.1978360 5 Dy 2.2363201 -0.7336348 -0.2022886 -0.7499922 3.1705237 0.9545088 -0.3007970 0.9740657 2.8464547 6 Dy 2.5644755 -0.6473572 -0.4451449 -0.7009548 3.6208835 0.5985679 -0.4313363 0.3748513 2.7713788 7 Dy 1.9049074 -0.3622139 0.1547020 -0.3469156 2.0760145 0.5146506 0.1977034 0.4371674 2.5289739 8 Dy 2.6101774 0.7469955 -0.4141622 0.7231827 3.5593138 -0.5537674 -0.4474916 -0.9045306 3.1978360 9 Dy 2.2363201 0.7336348 -0.2022886 0.7499922 3.1705237 -0.9545088 -0.3007970 -0.9740657 2.8464547 10 Dy 2.4363270 -0.5688739 0.4569135 -0.4321497 2.4185879 0.3672322 0.9082459 0.1308231 3.9387171 11 Dy 2.6101774 -0.7469955 -0.4141622 -0.7231827 3.5593138 0.5537674 -0.4474916 0.9045306 3.1978360 12 Dy 1.9049074 0.3622139 0.1547020 0.3469156 2.0760145 -0.5146506 0.1977034 -0.4371674 2.5289739 13 Dy 1.9049074 -0.3622139 0.1547020 -0.3469156 2.0760145 0.5146506 0.1977034 0.4371674 2.5289739 14 Dy 2.4363270 -0.5688739 0.4569135 -0.4321497 2.4185879 0.3672322 0.9082459 0.1308231 3.9387171 15 Dy 2.5644755 0.6473572 -0.4451449 0.7009548 3.6208835 -0.5985679 -0.4313363 -0.3748513 2.7713788 16 Dy 2.4363270 0.5688739 0.4569135 0.4321497 2.4185879 -0.3672322 0.9082459 -0.1308231 3.9387171 17 Dy 2.2363201 -0.7336348 -0.2022886 -0.7499922 3.1705237 0.9545088 -0.3007970 0.9740657 2.8464547 18 Dy 2.2363201 0.7336348 -0.2022886 0.7499922 3.1705237 -0.9545088 -0.3007970 -0.9740657 2.8464547 19 Dy 2.5644755 -0.6473572 -0.4451449 -0.7009548 3.6208835 0.5985679 -0.4313363 0.3748513 2.7713788 20 Dy 2.6101774 0.7469955 -0.4141622 0.7231827 3.5593138 -0.5537674 -0.4474916 -0.9045306 3.1978360 21 C -1.6079654 -0.1638400 0.3511694 -0.3358447 -1.8696267 -0.0279002 0.0340144 0.5027798 -2.4772858 22 C -1.6079654 0.1638400 0.3511694 0.3358447 -1.8696267 0.0279002 0.0340144 -0.5027798 -2.4772858 23 C -1.6079654 -0.1638400 0.3511694 -0.3358447 -1.8696267 -0.0279002 0.0340144 0.5027798 -2.4772858 24 C -1.6079654 0.1638400 0.3511694 0.3358447 -1.8696267 0.0279002 0.0340144 -0.5027798 -2.4772858 25 C -1.5902725 -0.2327833 0.0423138 -0.1600756 -2.4557540 0.0410957 0.2844810 -0.3439342 -1.7678183 26 C -1.5902725 0.2327833 0.0423138 0.1600756 -2.4557540 -0.0410957 0.2844810 0.3439342 -1.7678183 27 C -1.5902725 0.2327833 0.0423138 0.1600756 -2.4557540 -0.0410957 0.2844810 0.3439342 -1.7678183 28 C -1.5902725 -0.2327833 0.0423138 -0.1600756 -2.4557540 0.0410957 0.2844810 -0.3439342 -1.7678183 29 Br -0.7583988 -0.0498126 0.0542122 -0.0284509 -0.8690032 -0.1189377 0.0228517 -0.1078597 -0.9895170 30 Br -1.0398062 -0.5531287 0.4734166 -0.6907158 -1.9894744 0.4249351 0.5883023 0.5491223 -0.7451241 31 Br -0.9935730 -0.3145477 -0.3099496 -0.3433670 -0.7844606 0.0847310 -0.2368891 0.1768431 -1.0876362 32 Br -0.9805242 0.1680094 0.4580422 0.0786711 -1.1381578 -0.0753757 0.4440469 -0.0731621 -0.7769741 33 Br -0.9805242 -0.1680094 0.4580422 -0.0786711 -1.1381578 0.0753757 0.4440469 0.0731621 -0.7769741 34 Br -0.7583988 0.0498126 0.0542122 0.0284509 -0.8690032 0.1189377 0.0228517 0.1078597 -0.9895170 35 Br -0.9897031 -0.4458117 -0.2239627 -0.4450176 -0.9491702 0.3027710 -0.1656102 0.3193702 -1.1248736 36 Br -1.0212185 0.7684748 0.2642383 0.7952150 -1.5588545 -0.9471963 0.1814616 -0.8402254 -1.5169609 37 Br -0.7922697 -0.3768572 0.2195289 -0.3973003 -1.6951709 0.4164118 0.2030211 0.4044232 -1.3163466 38 Br -0.9880325 0.4890105 -0.2180159 0.3926201 -0.8789473 -0.2479053 -0.3356378 -0.1713496 -1.2192392 39 Br -0.9904435 -0.1040389 -0.6610130 -0.0851757 -0.6567037 0.2899640 -0.9463664 0.2947303 -2.2615846 40 Br -0.9904435 0.1040389 -0.6610130 0.0851757 -0.6567037 -0.2899640 -0.9463664 -0.2947303 -2.2615846 41 Br -1.0212185 -0.7684748 0.2642383 -0.7952150 -1.5588545 0.9471963 0.1814616 0.8402254 -1.5169609 42 Br -0.7922697 0.3768572 0.2195289 0.3973003 -1.6951709 -0.4164118 0.2030211 -0.4044232 -1.3163466 43 Br -0.9935730 -0.3145477 -0.3099496 -0.3433670 -0.7844606 0.0847310 -0.2368891 0.1768431 -1.0876362 44 Br -0.9897031 0.4458117 -0.2239627 0.4450176 -0.9491702 -0.3027710 -0.1656102 -0.3193702 -1.1248736 45 Br -0.9935730 0.3145477 -0.3099496 0.3433670 -0.7844606 -0.0847310 -0.2368891 -0.1768431 -1.0876362 46 Br -0.9897031 0.4458117 -0.2239627 0.4450176 -0.9491702 -0.3027710 -0.1656102 -0.3193702 -1.1248736 47 Br -0.7583988 -0.0498126 0.0542122 -0.0284509 -0.8690032 -0.1189377 0.0228517 -0.1078597 -0.9895170 48 Br -0.9880325 -0.4890105 -0.2180159 -0.3926201 -0.8789473 0.2479053 -0.3356378 0.1713496 -1.2192392 49 Br -0.9805242 0.1680094 0.4580422 0.0786711 -1.1381578 -0.0753757 0.4440469 -0.0731621 -0.7769741 50 Br -1.0398062 0.5531287 0.4734166 0.6907158 -1.9894744 -0.4249351 0.5883023 -0.5491223 -0.7451241 51 Br -0.7922697 0.3768572 0.2195289 0.3973003 -1.6951709 -0.4164118 0.2030211 -0.4044232 -1.3163466 52 Br -0.7922697 -0.3768572 0.2195289 -0.3973003 -1.6951709 0.4164118 0.2030211 0.4044232 -1.3163466 53 Br -0.7583988 0.0498126 0.0542122 0.0284509 -0.8690032 0.1189377 0.0228517 0.1078597 -0.9895170 54 Br -0.9880325 0.4890105 -0.2180159 0.3926201 -0.8789473 -0.2479053 -0.3356378 -0.1713496 -1.2192392 55 Br -0.9880325 -0.4890105 -0.2180159 -0.3926201 -0.8789473 0.2479053 -0.3356378 0.1713496 -1.2192392 56 Br -1.0398062 -0.5531287 0.4734166 -0.6907158 -1.9894744 0.4249351 0.5883023 0.5491223 -0.7451241 57 Br -0.9935730 0.3145477 -0.3099496 0.3433670 -0.7844606 -0.0847310 -0.2368891 -0.1768431 -1.0876362 58 Br -0.9904435 0.1040389 -0.6610130 0.0851757 -0.6567037 -0.2899640 -0.9463664 -0.2947303 -2.2615846 59 Br -1.0212185 0.7684748 0.2642383 0.7952150 -1.5588545 -0.9471963 0.1814616 -0.8402254 -1.5169609 60 Br -1.0212185 -0.7684748 0.2642383 -0.7952150 -1.5588545 0.9471963 0.1814616 0.8402254 -1.5169609 61 Br -1.0398062 0.5531287 0.4734166 0.6907158 -1.9894744 -0.4249351 0.5883023 -0.5491223 -0.7451241 62 Br -0.9904435 -0.1040389 -0.6610130 -0.0851757 -0.6567037 0.2899640 -0.9463664 0.2947303 -2.2615846 63 Br -0.9897031 -0.4458117 -0.2239627 -0.4450176 -0.9491702 0.3027710 -0.1656102 0.3193702 -1.1248736 64 Br -0.9805242 -0.1680094 0.4580422 -0.0786711 -1.1381578 0.0753757 0.4440469 0.0731621 -0.7769741 ---------------------------------------------------------------------------- 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] [-0.0053 0.0000 0.0085] [ 0.0053 0.0000 -0.0085] Computing fc3[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0053 0.0000 0.0085] [ 0.0053 0.0000 -0.0085] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0053 0.0000 0.0085] [ 0.0053 0.0000 -0.0085] Computing fc3[ 7, 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] [-0.0053 0.0000 0.0085] [ 0.0053 0.0000 -0.0085] Computing fc3[ 9, 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] [-0.0053 0.0000 0.0085] [ 0.0053 0.0000 -0.0085] Computing fc3[ 41, 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] [-0.0053 0.0000 0.0085] [ 0.0053 0.0000 -0.0085] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0053 0.0000 0.0085] [ 0.0053 0.0000 -0.0085] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0053 0.0000 0.0085] [ 0.0053 0.0000 -0.0085] Computing fc3[ 59, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0053 0.0000 0.0085] [ 0.0053 0.0000 -0.0085] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0053 0.0000 0.0085] [ 0.0053 0.0000 -0.0085] Computing fc3[ 63, 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] [-0.0053 0.0000 0.0085] [ 0.0053 0.0000 -0.0085] Computing fc3[ 69, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0053 0.0000 0.0085] [ 0.0053 0.0000 -0.0085] Computing fc3[ 71, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0053 0.0000 0.0085] [ 0.0053 0.0000 -0.0085] 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] [-0.0053 0.0000 0.0085] [ 0.0053 0.0000 -0.0085] Computing fc3[ 75, 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] [-0.0053 0.0000 0.0085] [ 0.0053 0.0000 -0.0085] 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] [-0.0053 0.0000 0.0085] [ 0.0053 0.0000 -0.0085] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) 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 17:46:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:46:57]------------------------- Compiled with OpenMP support (max 48 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.920576140111237 0.000000000000000 0.000000000000000 b 0.000000000000000 16.225184469999995 0.000000000000000 c -6.968627480606773 0.000000000000000 11.251033229409826 Atomic positions (fractional): 1 Dy 0.33740530669981 0.45928990226150 0.96459321934026 162.500 2 Dy 0.13930446679052 0.55823300486810 0.68614495771300 162.500 3 Dy 0.28424255246997 0.81295903987966 0.44545110336823 162.500 4 Dy 0.49398182623821 0.44356301839375 0.73609877716141 162.500 5 Dy 0.51206354944967 0.16294839131606 0.72210070614970 162.500 6 Dy 0.28424255246997 0.68704096012034 0.94545110336823 162.500 7 Dy 0.33740530669981 0.04071009773851 0.46459321934026 162.500 8 Dy 0.49398182623821 0.05643698160625 0.23609877716141 162.500 9 Dy 0.51206354944967 0.33705160868394 0.22210070614970 162.500 10 Dy 0.13930446679052 0.94176699513190 0.18614495771300 162.500 11 Dy 0.50601817376179 0.55643698160625 0.26390122283860 162.500 12 Dy 0.66259469330019 0.54071009773850 0.03540678065974 162.500 13 Dy 0.66259469330019 0.95928990226150 0.53540678065974 162.500 14 Dy 0.86069553320948 0.05823300486810 0.81385504228700 162.500 15 Dy 0.71575744753003 0.18704096012034 0.55454889663177 162.500 16 Dy 0.86069553320948 0.44176699513190 0.31385504228700 162.500 17 Dy 0.48793645055033 0.83705160868394 0.27789929385030 162.500 18 Dy 0.48793645055033 0.66294839131606 0.77789929385030 162.500 19 Dy 0.71575744753003 0.31295903987966 0.05454889663177 162.500 20 Dy 0.50601817376179 0.94356301839375 0.76390122283859 162.500 21 C 0.42744310223753 0.96957275882352 0.33000988412744 12.011 22 C 0.42744310223753 0.53042724117648 0.83000988412744 12.011 23 C 0.57255689776247 0.03042724117648 0.66999011587256 12.011 24 C 0.57255689776247 0.46957275882352 0.16999011587256 12.011 25 C 0.62882443308860 0.08871294755842 0.61973348583864 12.011 26 C 0.37117556691141 0.58871294755842 0.88026651416136 12.011 27 C 0.62882443308860 0.41128705244158 0.11973348583864 12.011 28 C 0.37117556691141 0.91128705244158 0.38026651416136 12.011 29 Br 0.19776311317278 0.93192179150718 0.55750959665176 79.904 30 Br 0.40285120326054 0.80793770835814 0.86013171789168 79.904 31 Br 0.99133509941697 0.81878721991834 0.24474092781916 79.904 32 Br 0.40972823401825 0.06858043326970 0.84833342945777 79.904 33 Br 0.40972823401825 0.43141956673030 0.34833342945777 79.904 34 Br 0.80223688682722 0.43192179150718 0.94249040334824 79.904 35 Br 0.78546094670123 0.67372855237465 0.96910647365790 79.904 36 Br 0.80652072341147 0.18284702895487 0.94037584518893 79.904 37 Br 0.58386465959189 0.80069794358685 0.67141628908946 79.904 38 Br 0.97052437696896 0.93619862441709 0.73770868162950 79.904 39 Br 0.81964677545107 0.94126168856610 0.96032927510433 79.904 40 Br 0.18035322454893 0.44126168856610 0.53967072489567 79.904 41 Br 0.19347927658853 0.68284702895487 0.55962415481107 79.904 42 Br 0.41613534040811 0.30069794358685 0.82858371091054 79.904 43 Br 0.00866490058303 0.18121278008166 0.75525907218084 79.904 44 Br 0.78546094670123 0.82627144762535 0.46910647365790 79.904 45 Br 0.00866490058303 0.31878721991834 0.25525907218084 79.904 46 Br 0.21453905329877 0.17372855237465 0.53089352634210 79.904 47 Br 0.80223688682722 0.06807820849282 0.44249040334824 79.904 48 Br 0.02947562303104 0.43619862441709 0.76229131837050 79.904 49 Br 0.59027176598175 0.93141956673030 0.15166657054223 79.904 50 Br 0.40285120326054 0.69206229164186 0.36013171789168 79.904 51 Br 0.58386465959189 0.69930205641315 0.17141628908946 79.904 52 Br 0.41613534040811 0.19930205641315 0.32858371091054 79.904 53 Br 0.19776311317278 0.56807820849282 0.05750959665176 79.904 54 Br 0.02947562303104 0.06380137558291 0.26229131837050 79.904 55 Br 0.97052437696896 0.56380137558291 0.23770868162950 79.904 56 Br 0.59714879673946 0.19206229164186 0.13986828210832 79.904 57 Br 0.99133509941697 0.68121278008166 0.74474092781916 79.904 58 Br 0.81964677545107 0.55873831143390 0.46032927510433 79.904 59 Br 0.19347927658853 0.81715297104513 0.05962415481107 79.904 60 Br 0.80652072341147 0.31715297104513 0.44037584518893 79.904 61 Br 0.59714879673946 0.30793770835814 0.63986828210832 79.904 62 Br 0.18035322454893 0.05873831143390 0.03967072489567 79.904 63 Br 0.21453905329877 0.32627144762535 0.03089352634210 79.904 64 Br 0.59027176598175 0.56858043326970 0.65166657054223 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.841152280222474 0.000000000000000 0.000000000000000 b 0.000000000000000 16.225184469999995 0.000000000000000 c -6.968627480606773 0.000000000000000 11.251033229409826 Atomic positions (fractional): 1 Dy 0.16870265334990 0.45928990226150 0.96459321934026 162.500 > 1 2 Dy 0.66870265334990 0.45928990226150 0.96459321934026 162.500 > 1 3 Dy 0.06965223339526 0.55823300486810 0.68614495771300 162.500 > 3 4 Dy 0.56965223339526 0.55823300486810 0.68614495771300 162.500 > 3 5 Dy 0.14212127623498 0.81295903987966 0.44545110336823 162.500 > 5 6 Dy 0.64212127623498 0.81295903987966 0.44545110336823 162.500 > 5 7 Dy 0.24699091311911 0.44356301839375 0.73609877716141 162.500 > 7 8 Dy 0.74699091311911 0.44356301839375 0.73609877716141 162.500 > 7 9 Dy 0.25603177472484 0.16294839131606 0.72210070614970 162.500 > 9 10 Dy 0.75603177472484 0.16294839131606 0.72210070614970 162.500 > 9 11 Dy 0.14212127623498 0.68704096012034 0.94545110336823 162.500 > 11 12 Dy 0.64212127623498 0.68704096012034 0.94545110336823 162.500 > 11 13 Dy 0.16870265334990 0.04071009773851 0.46459321934026 162.500 > 13 14 Dy 0.66870265334990 0.04071009773851 0.46459321934026 162.500 > 13 15 Dy 0.24699091311911 0.05643698160625 0.23609877716141 162.500 > 15 16 Dy 0.74699091311911 0.05643698160625 0.23609877716141 162.500 > 15 17 Dy 0.25603177472484 0.33705160868394 0.22210070614970 162.500 > 17 18 Dy 0.75603177472484 0.33705160868394 0.22210070614970 162.500 > 17 19 Dy 0.06965223339526 0.94176699513190 0.18614495771300 162.500 > 19 20 Dy 0.56965223339526 0.94176699513190 0.18614495771300 162.500 > 19 21 Dy 0.25300908688089 0.55643698160625 0.26390122283860 162.500 > 21 22 Dy 0.75300908688089 0.55643698160625 0.26390122283860 162.500 > 21 23 Dy 0.33129734665010 0.54071009773850 0.03540678065974 162.500 > 23 24 Dy 0.83129734665010 0.54071009773850 0.03540678065974 162.500 > 23 25 Dy 0.33129734665010 0.95928990226150 0.53540678065974 162.500 > 25 26 Dy 0.83129734665010 0.95928990226150 0.53540678065974 162.500 > 25 27 Dy 0.43034776660474 0.05823300486810 0.81385504228700 162.500 > 27 28 Dy 0.93034776660474 0.05823300486810 0.81385504228700 162.500 > 27 29 Dy 0.35787872376502 0.18704096012034 0.55454889663177 162.500 > 29 30 Dy 0.85787872376502 0.18704096012034 0.55454889663177 162.500 > 29 31 Dy 0.43034776660474 0.44176699513190 0.31385504228700 162.500 > 31 32 Dy 0.93034776660474 0.44176699513190 0.31385504228700 162.500 > 31 33 Dy 0.24396822527517 0.83705160868394 0.27789929385030 162.500 > 33 34 Dy 0.74396822527517 0.83705160868394 0.27789929385030 162.500 > 33 35 Dy 0.24396822527517 0.66294839131606 0.77789929385030 162.500 > 35 36 Dy 0.74396822527517 0.66294839131606 0.77789929385030 162.500 > 35 37 Dy 0.35787872376502 0.31295903987966 0.05454889663177 162.500 > 37 38 Dy 0.85787872376502 0.31295903987966 0.05454889663177 162.500 > 37 39 Dy 0.25300908688089 0.94356301839375 0.76390122283859 162.500 > 39 40 Dy 0.75300908688089 0.94356301839375 0.76390122283859 162.500 > 39 41 C 0.21372155111876 0.96957275882352 0.33000988412744 12.011 > 41 42 C 0.71372155111876 0.96957275882352 0.33000988412744 12.011 > 41 43 C 0.21372155111876 0.53042724117648 0.83000988412744 12.011 > 43 44 C 0.71372155111876 0.53042724117648 0.83000988412744 12.011 > 43 45 C 0.28627844888124 0.03042724117648 0.66999011587256 12.011 > 45 46 C 0.78627844888124 0.03042724117648 0.66999011587256 12.011 > 45 47 C 0.28627844888124 0.46957275882352 0.16999011587256 12.011 > 47 48 C 0.78627844888124 0.46957275882352 0.16999011587256 12.011 > 47 49 C 0.31441221654430 0.08871294755842 0.61973348583864 12.011 > 49 50 C 0.81441221654430 0.08871294755842 0.61973348583864 12.011 > 49 51 C 0.18558778345570 0.58871294755842 0.88026651416136 12.011 > 51 52 C 0.68558778345570 0.58871294755842 0.88026651416136 12.011 > 51 53 C 0.31441221654430 0.41128705244158 0.11973348583864 12.011 > 53 54 C 0.81441221654430 0.41128705244158 0.11973348583864 12.011 > 53 55 C 0.18558778345570 0.91128705244158 0.38026651416136 12.011 > 55 56 C 0.68558778345570 0.91128705244158 0.38026651416136 12.011 > 55 57 Br 0.09888155658639 0.93192179150718 0.55750959665176 79.904 > 57 58 Br 0.59888155658639 0.93192179150718 0.55750959665176 79.904 > 57 59 Br 0.20142560163027 0.80793770835814 0.86013171789168 79.904 > 59 60 Br 0.70142560163027 0.80793770835814 0.86013171789168 79.904 > 59 61 Br 0.49566754970849 0.81878721991834 0.24474092781916 79.904 > 61 62 Br 0.99566754970849 0.81878721991834 0.24474092781916 79.904 > 61 63 Br 0.20486411700913 0.06858043326970 0.84833342945777 79.904 > 63 64 Br 0.70486411700913 0.06858043326970 0.84833342945777 79.904 > 63 65 Br 0.20486411700913 0.43141956673030 0.34833342945777 79.904 > 65 66 Br 0.70486411700913 0.43141956673030 0.34833342945777 79.904 > 65 67 Br 0.40111844341361 0.43192179150718 0.94249040334824 79.904 > 67 68 Br 0.90111844341361 0.43192179150718 0.94249040334824 79.904 > 67 69 Br 0.39273047335061 0.67372855237465 0.96910647365790 79.904 > 69 70 Br 0.89273047335061 0.67372855237465 0.96910647365790 79.904 > 69 71 Br 0.40326036170574 0.18284702895487 0.94037584518893 79.904 > 71 72 Br 0.90326036170574 0.18284702895487 0.94037584518893 79.904 > 71 73 Br 0.29193232979595 0.80069794358685 0.67141628908946 79.904 > 73 74 Br 0.79193232979595 0.80069794358685 0.67141628908946 79.904 > 73 75 Br 0.48526218848448 0.93619862441709 0.73770868162950 79.904 > 75 76 Br 0.98526218848448 0.93619862441709 0.73770868162950 79.904 > 75 77 Br 0.40982338772554 0.94126168856610 0.96032927510433 79.904 > 77 78 Br 0.90982338772554 0.94126168856610 0.96032927510433 79.904 > 77 79 Br 0.09017661227446 0.44126168856610 0.53967072489567 79.904 > 79 80 Br 0.59017661227446 0.44126168856610 0.53967072489567 79.904 > 79 81 Br 0.09673963829426 0.68284702895487 0.55962415481107 79.904 > 81 82 Br 0.59673963829426 0.68284702895487 0.55962415481107 79.904 > 81 83 Br 0.20806767020405 0.30069794358685 0.82858371091054 79.904 > 83 84 Br 0.70806767020405 0.30069794358685 0.82858371091054 79.904 > 83 85 Br 0.00433245029151 0.18121278008166 0.75525907218084 79.904 > 85 86 Br 0.50433245029151 0.18121278008166 0.75525907218084 79.904 > 85 87 Br 0.39273047335061 0.82627144762535 0.46910647365790 79.904 > 87 88 Br 0.89273047335061 0.82627144762535 0.46910647365790 79.904 > 87 89 Br 0.00433245029151 0.31878721991834 0.25525907218084 79.904 > 89 90 Br 0.50433245029151 0.31878721991834 0.25525907218084 79.904 > 89 91 Br 0.10726952664939 0.17372855237465 0.53089352634210 79.904 > 91 92 Br 0.60726952664939 0.17372855237465 0.53089352634210 79.904 > 91 93 Br 0.40111844341361 0.06807820849282 0.44249040334824 79.904 > 93 94 Br 0.90111844341361 0.06807820849282 0.44249040334824 79.904 > 93 95 Br 0.01473781151552 0.43619862441709 0.76229131837050 79.904 > 95 96 Br 0.51473781151552 0.43619862441709 0.76229131837050 79.904 > 95 97 Br 0.29513588299087 0.93141956673030 0.15166657054223 79.904 > 97 98 Br 0.79513588299087 0.93141956673030 0.15166657054223 79.904 > 97 99 Br 0.20142560163027 0.69206229164186 0.36013171789168 79.904 > 99 100 Br 0.70142560163027 0.69206229164186 0.36013171789168 79.904 > 99 101 Br 0.29193232979595 0.69930205641315 0.17141628908946 79.904 > 101 102 Br 0.79193232979595 0.69930205641315 0.17141628908946 79.904 > 101 103 Br 0.20806767020405 0.19930205641315 0.32858371091054 79.904 > 103 104 Br 0.70806767020405 0.19930205641315 0.32858371091054 79.904 > 103 105 Br 0.09888155658639 0.56807820849282 0.05750959665176 79.904 > 105 106 Br 0.59888155658639 0.56807820849282 0.05750959665176 79.904 > 105 107 Br 0.01473781151552 0.06380137558291 0.26229131837050 79.904 > 107 108 Br 0.51473781151552 0.06380137558291 0.26229131837050 79.904 > 107 109 Br 0.48526218848448 0.56380137558291 0.23770868162950 79.904 > 109 110 Br 0.98526218848448 0.56380137558291 0.23770868162950 79.904 > 109 111 Br 0.29857439836973 0.19206229164186 0.13986828210832 79.904 > 111 112 Br 0.79857439836973 0.19206229164186 0.13986828210832 79.904 > 111 113 Br 0.49566754970849 0.68121278008166 0.74474092781916 79.904 > 113 114 Br 0.99566754970849 0.68121278008166 0.74474092781916 79.904 > 113 115 Br 0.40982338772554 0.55873831143390 0.46032927510433 79.904 > 115 116 Br 0.90982338772554 0.55873831143390 0.46032927510433 79.904 > 115 117 Br 0.09673963829426 0.81715297104513 0.05962415481107 79.904 > 117 118 Br 0.59673963829426 0.81715297104513 0.05962415481107 79.904 > 117 119 Br 0.40326036170574 0.31715297104513 0.44037584518893 79.904 > 119 120 Br 0.90326036170574 0.31715297104513 0.44037584518893 79.904 > 119 121 Br 0.29857439836973 0.30793770835814 0.63986828210832 79.904 > 121 122 Br 0.79857439836973 0.30793770835814 0.63986828210832 79.904 > 121 123 Br 0.09017661227446 0.05873831143390 0.03967072489567 79.904 > 123 124 Br 0.59017661227446 0.05873831143390 0.03967072489567 79.904 > 123 125 Br 0.10726952664939 0.32627144762535 0.03089352634210 79.904 > 125 126 Br 0.60726952664939 0.32627144762535 0.03089352634210 79.904 > 125 127 Br 0.29513588299087 0.56858043326970 0.65166657054223 79.904 > 127 128 Br 0.79513588299087 0.56858043326970 0.65166657054223 79.904 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.2907748 0.0000000 -0.1872903 0.0000000 4.9158291 0.0000000 -0.1872917 0.0000000 5.0661720 -------------------------- Born effective charges -------------------------- 1 Dy 1.9049074 0.3622139 0.1547020 0.3469156 2.0760145 -0.5146506 0.1977034 -0.4371674 2.5289739 2 Dy 2.4363270 0.5688739 0.4569135 0.4321497 2.4185879 -0.3672322 0.9082459 -0.1308231 3.9387171 3 Dy 2.5644755 0.6473572 -0.4451449 0.7009548 3.6208835 -0.5985679 -0.4313363 -0.3748513 2.7713788 4 Dy 2.6101774 -0.7469955 -0.4141622 -0.7231827 3.5593138 0.5537674 -0.4474916 0.9045306 3.1978360 5 Dy 2.2363201 -0.7336348 -0.2022886 -0.7499922 3.1705237 0.9545088 -0.3007970 0.9740657 2.8464547 6 Dy 2.5644755 -0.6473572 -0.4451449 -0.7009548 3.6208835 0.5985679 -0.4313363 0.3748513 2.7713788 7 Dy 1.9049074 -0.3622139 0.1547020 -0.3469156 2.0760145 0.5146506 0.1977034 0.4371674 2.5289739 8 Dy 2.6101774 0.7469955 -0.4141622 0.7231827 3.5593138 -0.5537674 -0.4474916 -0.9045306 3.1978360 9 Dy 2.2363201 0.7336348 -0.2022886 0.7499922 3.1705237 -0.9545088 -0.3007970 -0.9740657 2.8464547 10 Dy 2.4363270 -0.5688739 0.4569135 -0.4321497 2.4185879 0.3672322 0.9082459 0.1308231 3.9387171 11 Dy 2.6101774 -0.7469955 -0.4141622 -0.7231827 3.5593138 0.5537674 -0.4474916 0.9045306 3.1978360 12 Dy 1.9049074 0.3622139 0.1547020 0.3469156 2.0760145 -0.5146506 0.1977034 -0.4371674 2.5289739 13 Dy 1.9049074 -0.3622139 0.1547020 -0.3469156 2.0760145 0.5146506 0.1977034 0.4371674 2.5289739 14 Dy 2.4363270 -0.5688739 0.4569135 -0.4321497 2.4185879 0.3672322 0.9082459 0.1308231 3.9387171 15 Dy 2.5644755 0.6473572 -0.4451449 0.7009548 3.6208835 -0.5985679 -0.4313363 -0.3748513 2.7713788 16 Dy 2.4363270 0.5688739 0.4569135 0.4321497 2.4185879 -0.3672322 0.9082459 -0.1308231 3.9387171 17 Dy 2.2363201 -0.7336348 -0.2022886 -0.7499922 3.1705237 0.9545088 -0.3007970 0.9740657 2.8464547 18 Dy 2.2363201 0.7336348 -0.2022886 0.7499922 3.1705237 -0.9545088 -0.3007970 -0.9740657 2.8464547 19 Dy 2.5644755 -0.6473572 -0.4451449 -0.7009548 3.6208835 0.5985679 -0.4313363 0.3748513 2.7713788 20 Dy 2.6101774 0.7469955 -0.4141622 0.7231827 3.5593138 -0.5537674 -0.4474916 -0.9045306 3.1978360 21 C -1.6079654 -0.1638400 0.3511694 -0.3358447 -1.8696267 -0.0279002 0.0340144 0.5027798 -2.4772858 22 C -1.6079654 0.1638400 0.3511694 0.3358447 -1.8696267 0.0279002 0.0340144 -0.5027798 -2.4772858 23 C -1.6079654 -0.1638400 0.3511694 -0.3358447 -1.8696267 -0.0279002 0.0340144 0.5027798 -2.4772858 24 C -1.6079654 0.1638400 0.3511694 0.3358447 -1.8696267 0.0279002 0.0340144 -0.5027798 -2.4772858 25 C -1.5902725 -0.2327833 0.0423138 -0.1600756 -2.4557540 0.0410957 0.2844810 -0.3439342 -1.7678183 26 C -1.5902725 0.2327833 0.0423138 0.1600756 -2.4557540 -0.0410957 0.2844810 0.3439342 -1.7678183 27 C -1.5902725 0.2327833 0.0423138 0.1600756 -2.4557540 -0.0410957 0.2844810 0.3439342 -1.7678183 28 C -1.5902725 -0.2327833 0.0423138 -0.1600756 -2.4557540 0.0410957 0.2844810 -0.3439342 -1.7678183 29 Br -0.7583988 -0.0498126 0.0542122 -0.0284509 -0.8690032 -0.1189377 0.0228517 -0.1078597 -0.9895170 30 Br -1.0398062 -0.5531287 0.4734166 -0.6907158 -1.9894744 0.4249351 0.5883023 0.5491223 -0.7451241 31 Br -0.9935730 -0.3145477 -0.3099496 -0.3433670 -0.7844606 0.0847310 -0.2368891 0.1768431 -1.0876362 32 Br -0.9805242 0.1680094 0.4580422 0.0786711 -1.1381578 -0.0753757 0.4440469 -0.0731621 -0.7769741 33 Br -0.9805242 -0.1680094 0.4580422 -0.0786711 -1.1381578 0.0753757 0.4440469 0.0731621 -0.7769741 34 Br -0.7583988 0.0498126 0.0542122 0.0284509 -0.8690032 0.1189377 0.0228517 0.1078597 -0.9895170 35 Br -0.9897031 -0.4458117 -0.2239627 -0.4450176 -0.9491702 0.3027710 -0.1656102 0.3193702 -1.1248736 36 Br -1.0212185 0.7684748 0.2642383 0.7952150 -1.5588545 -0.9471963 0.1814616 -0.8402254 -1.5169609 37 Br -0.7922697 -0.3768572 0.2195289 -0.3973003 -1.6951709 0.4164118 0.2030211 0.4044232 -1.3163466 38 Br -0.9880325 0.4890105 -0.2180159 0.3926201 -0.8789473 -0.2479053 -0.3356378 -0.1713496 -1.2192392 39 Br -0.9904435 -0.1040389 -0.6610130 -0.0851757 -0.6567037 0.2899640 -0.9463664 0.2947303 -2.2615846 40 Br -0.9904435 0.1040389 -0.6610130 0.0851757 -0.6567037 -0.2899640 -0.9463664 -0.2947303 -2.2615846 41 Br -1.0212185 -0.7684748 0.2642383 -0.7952150 -1.5588545 0.9471963 0.1814616 0.8402254 -1.5169609 42 Br -0.7922697 0.3768572 0.2195289 0.3973003 -1.6951709 -0.4164118 0.2030211 -0.4044232 -1.3163466 43 Br -0.9935730 -0.3145477 -0.3099496 -0.3433670 -0.7844606 0.0847310 -0.2368891 0.1768431 -1.0876362 44 Br -0.9897031 0.4458117 -0.2239627 0.4450176 -0.9491702 -0.3027710 -0.1656102 -0.3193702 -1.1248736 45 Br -0.9935730 0.3145477 -0.3099496 0.3433670 -0.7844606 -0.0847310 -0.2368891 -0.1768431 -1.0876362 46 Br -0.9897031 0.4458117 -0.2239627 0.4450176 -0.9491702 -0.3027710 -0.1656102 -0.3193702 -1.1248736 47 Br -0.7583988 -0.0498126 0.0542122 -0.0284509 -0.8690032 -0.1189377 0.0228517 -0.1078597 -0.9895170 48 Br -0.9880325 -0.4890105 -0.2180159 -0.3926201 -0.8789473 0.2479053 -0.3356378 0.1713496 -1.2192392 49 Br -0.9805242 0.1680094 0.4580422 0.0786711 -1.1381578 -0.0753757 0.4440469 -0.0731621 -0.7769741 50 Br -1.0398062 0.5531287 0.4734166 0.6907158 -1.9894744 -0.4249351 0.5883023 -0.5491223 -0.7451241 51 Br -0.7922697 0.3768572 0.2195289 0.3973003 -1.6951709 -0.4164118 0.2030211 -0.4044232 -1.3163466 52 Br -0.7922697 -0.3768572 0.2195289 -0.3973003 -1.6951709 0.4164118 0.2030211 0.4044232 -1.3163466 53 Br -0.7583988 0.0498126 0.0542122 0.0284509 -0.8690032 0.1189377 0.0228517 0.1078597 -0.9895170 54 Br -0.9880325 0.4890105 -0.2180159 0.3926201 -0.8789473 -0.2479053 -0.3356378 -0.1713496 -1.2192392 55 Br -0.9880325 -0.4890105 -0.2180159 -0.3926201 -0.8789473 0.2479053 -0.3356378 0.1713496 -1.2192392 56 Br -1.0398062 -0.5531287 0.4734166 -0.6907158 -1.9894744 0.4249351 0.5883023 0.5491223 -0.7451241 57 Br -0.9935730 0.3145477 -0.3099496 0.3433670 -0.7844606 -0.0847310 -0.2368891 -0.1768431 -1.0876362 58 Br -0.9904435 0.1040389 -0.6610130 0.0851757 -0.6567037 -0.2899640 -0.9463664 -0.2947303 -2.2615846 59 Br -1.0212185 0.7684748 0.2642383 0.7952150 -1.5588545 -0.9471963 0.1814616 -0.8402254 -1.5169609 60 Br -1.0212185 -0.7684748 0.2642383 -0.7952150 -1.5588545 0.9471963 0.1814616 0.8402254 -1.5169609 61 Br -1.0398062 0.5531287 0.4734166 0.6907158 -1.9894744 -0.4249351 0.5883023 -0.5491223 -0.7451241 62 Br -0.9904435 -0.1040389 -0.6610130 -0.0851757 -0.6567037 0.2899640 -0.9463664 0.2947303 -2.2615846 63 Br -0.9897031 -0.4458117 -0.2239627 -0.4450176 -0.9491702 0.3027710 -0.1656102 0.3193702 -1.1248736 64 Br -0.9805242 -0.1680094 0.4580422 -0.0786711 -1.1381578 0.0753757 0.4440469 0.0731621 -0.7769741 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 3 4 ] 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: 0.34, Number of G-points: 297, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/28) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.598 ( 0.000 0.000 0.000) 0.000 0.707 ( 0.000 0.000 0.000) 0.000 0.854 ( 0.000 0.000 0.000) 0.000 0.898 ( 0.000 0.000 0.000) 0.000 0.916 ( 0.000 0.000 0.000) 0.000 0.961 ( 0.000 0.000 0.000) 0.000 0.970 ( 0.000 0.000 0.000) 0.000 1.021 ( 0.000 0.000 0.000) 0.000 1.039 ( 0.000 0.000 0.000) 0.000 1.087 ( 0.000 0.000 0.000) 0.000 1.150 ( 0.000 0.000 0.000) 0.000 1.157 ( 0.000 0.000 0.000) 0.000 1.180 ( 0.000 0.000 0.000) 0.000 1.194 ( 0.000 0.000 0.000) 0.000 1.201 ( 0.000 0.000 0.000) 0.000 1.322 ( 0.000 0.000 0.000) 0.000 1.330 ( 0.000 0.000 0.000) 0.000 1.377 ( 0.000 0.000 0.000) 0.000 1.403 ( 0.000 0.000 0.000) 0.000 1.445 ( 0.000 0.000 0.000) 0.000 1.456 ( 0.000 0.000 0.000) 0.000 1.467 ( 0.000 0.000 0.000) 0.000 1.529 ( 0.000 0.000 0.000) 0.000 1.562 ( 0.000 0.000 0.000) 0.000 1.575 ( 0.000 0.000 0.000) 0.000 1.599 ( 0.000 0.000 0.000) 0.000 1.609 ( 0.000 0.000 0.000) 0.000 1.637 ( 0.000 0.000 0.000) 0.000 1.653 ( 0.000 0.000 0.000) 0.000 1.658 ( 0.000 0.000 0.000) 0.000 1.665 ( 0.000 0.000 0.000) 0.000 1.685 ( 0.000 0.000 0.000) 0.000 1.731 ( 0.000 0.000 0.000) 0.000 1.736 ( 0.000 0.000 0.000) 0.000 1.743 ( 0.000 0.000 0.000) 0.000 1.780 ( 0.000 0.000 0.000) 0.000 1.790 ( 0.000 0.000 0.000) 0.000 1.794 ( 0.000 0.000 0.000) 0.000 1.803 ( 0.000 0.000 0.000) 0.000 1.858 ( 0.000 0.000 0.000) 0.000 1.878 ( 0.000 0.000 0.000) 0.000 1.907 ( 0.000 0.000 0.000) 0.000 1.969 ( 0.000 0.000 0.000) 0.000 2.006 ( 0.000 0.000 0.000) 0.000 2.010 ( 0.000 0.000 0.000) 0.000 2.031 ( 0.000 0.000 0.000) 0.000 2.039 ( 0.000 0.000 0.000) 0.000 2.056 ( 0.000 0.000 0.000) 0.000 2.086 ( 0.000 0.000 0.000) 0.000 2.116 ( 0.000 0.000 0.000) 0.000 2.120 ( 0.000 0.000 0.000) 0.000 2.200 ( 0.000 0.000 0.000) 0.000 2.204 ( 0.000 0.000 0.000) 0.000 2.217 ( 0.000 0.000 0.000) 0.000 2.276 ( 0.000 0.000 0.000) 0.000 2.285 ( 0.000 0.000 0.000) 0.000 2.320 ( 0.000 0.000 0.000) 0.000 2.327 ( 0.000 0.000 0.000) 0.000 2.457 ( 0.000 0.000 0.000) 0.000 2.520 ( 0.000 0.000 0.000) 0.000 2.539 ( 0.000 0.000 0.000) 0.000 2.546 ( 0.000 0.000 0.000) 0.000 2.613 ( 0.000 0.000 0.000) 0.000 2.636 ( 0.000 0.000 0.000) 0.000 2.668 ( 0.000 0.000 0.000) 0.000 2.728 ( 0.000 0.000 0.000) 0.000 2.743 ( 0.000 0.000 0.000) 0.000 2.804 ( 0.000 0.000 0.000) 0.000 2.880 ( 0.000 0.000 0.000) 0.000 2.989 ( 0.000 0.000 0.000) 0.000 3.012 ( 0.000 0.000 0.000) 0.000 3.032 ( 0.000 0.000 0.000) 0.000 3.096 ( 0.000 0.000 0.000) 0.000 3.112 ( 0.000 0.000 0.000) 0.000 3.129 ( 0.000 0.000 0.000) 0.000 3.148 ( 0.000 0.000 0.000) 0.000 3.167 ( 0.000 0.000 0.000) 0.000 3.235 ( 0.000 0.000 0.000) 0.000 3.239 ( 0.000 0.000 0.000) 0.000 3.248 ( 0.000 0.000 0.000) 0.000 3.329 ( 0.000 0.000 0.000) 0.000 3.334 ( 0.000 0.000 0.000) 0.000 3.342 ( 0.000 0.000 0.000) 0.000 3.355 ( 0.000 0.000 0.000) 0.000 3.367 ( 0.000 0.000 0.000) 0.000 3.437 ( 0.000 0.000 0.000) 0.000 3.454 ( 0.000 0.000 0.000) 0.000 3.483 ( 0.000 0.000 0.000) 0.000 3.486 ( 0.000 0.000 0.000) 0.000 3.489 ( 0.000 0.000 0.000) 0.000 3.515 ( 0.000 0.000 0.000) 0.000 3.539 ( 0.000 0.000 0.000) 0.000 3.568 ( 0.000 0.000 0.000) 0.000 3.573 ( 0.000 0.000 0.000) 0.000 3.615 ( 0.000 0.000 0.000) 0.000 3.625 ( 0.000 0.000 0.000) 0.000 3.647 ( 0.000 0.000 0.000) 0.000 3.647 ( 0.000 0.000 0.000) 0.000 3.730 ( 0.000 0.000 0.000) 0.000 3.745 ( 0.000 0.000 0.000) 0.000 3.817 ( 0.000 0.000 0.000) 0.000 3.868 ( 0.000 0.000 0.000) 0.000 3.886 ( 0.000 0.000 0.000) 0.000 3.913 ( 0.000 0.000 0.000) 0.000 3.915 ( 0.000 0.000 0.000) 0.000 3.918 ( 0.000 0.000 0.000) 0.000 4.017 ( 0.000 0.000 0.000) 0.000 4.032 ( 0.000 0.000 0.000) 0.000 4.046 ( 0.000 0.000 0.000) 0.000 4.099 ( 0.000 0.000 0.000) 0.000 4.103 ( 0.000 0.000 0.000) 0.000 4.107 ( 0.000 0.000 0.000) 0.000 4.133 ( 0.000 0.000 0.000) 0.000 4.164 ( 0.000 0.000 0.000) 0.000 4.171 ( 0.000 0.000 0.000) 0.000 4.186 ( 0.000 0.000 0.000) 0.000 4.206 ( 0.000 0.000 0.000) 0.000 4.240 ( 0.000 0.000 0.000) 0.000 4.240 ( 0.000 0.000 0.000) 0.000 4.264 ( 0.000 0.000 0.000) 0.000 4.285 ( 0.000 0.000 0.000) 0.000 4.303 ( 0.000 0.000 0.000) 0.000 4.335 ( 0.000 0.000 0.000) 0.000 4.337 ( 0.000 0.000 0.000) 0.000 4.414 ( 0.000 0.000 0.000) 0.000 4.418 ( 0.000 0.000 0.000) 0.000 4.421 ( 0.000 0.000 0.000) 0.000 4.476 ( 0.000 0.000 0.000) 0.000 4.508 ( 0.000 0.000 0.000) 0.000 4.517 ( 0.000 0.000 0.000) 0.000 4.522 ( 0.000 0.000 0.000) 0.000 4.573 ( 0.000 0.000 0.000) 0.000 4.589 ( 0.000 0.000 0.000) 0.000 4.594 ( 0.000 0.000 0.000) 0.000 4.606 ( 0.000 0.000 0.000) 0.000 4.694 ( 0.000 0.000 0.000) 0.000 4.729 ( 0.000 0.000 0.000) 0.000 4.743 ( 0.000 0.000 0.000) 0.000 4.801 ( 0.000 0.000 0.000) 0.000 4.847 ( 0.000 0.000 0.000) 0.000 4.937 ( 0.000 0.000 0.000) 0.000 4.975 ( 0.000 0.000 0.000) 0.000 5.023 ( 0.000 0.000 0.000) 0.000 5.067 ( 0.000 0.000 0.000) 0.000 5.140 ( 0.000 0.000 0.000) 0.000 5.265 ( 0.000 0.000 0.000) 0.000 5.269 ( 0.000 0.000 0.000) 0.000 5.301 ( 0.000 0.000 0.000) 0.000 5.399 ( 0.000 0.000 0.000) 0.000 5.412 ( 0.000 0.000 0.000) 0.000 5.452 ( 0.000 0.000 0.000) 0.000 5.537 ( 0.000 0.000 0.000) 0.000 5.543 ( 0.000 0.000 0.000) 0.000 5.552 ( 0.000 0.000 0.000) 0.000 5.587 ( 0.000 0.000 0.000) 0.000 5.591 ( 0.000 0.000 0.000) 0.000 5.592 ( 0.000 0.000 0.000) 0.000 5.606 ( 0.000 0.000 0.000) 0.000 5.771 ( 0.000 0.000 0.000) 0.000 5.856 ( 0.000 0.000 0.000) 0.000 5.869 ( 0.000 0.000 0.000) 0.000 5.911 ( 0.000 0.000 0.000) 0.000 5.948 ( 0.000 0.000 0.000) 0.000 6.211 ( 0.000 0.000 0.000) 0.000 6.292 ( 0.000 0.000 0.000) 0.000 12.264 ( 0.000 0.000 0.000) 0.000 12.303 ( 0.000 0.000 0.000) 0.000 12.544 ( 0.000 0.000 0.000) 0.000 12.561 ( 0.000 0.000 0.000) 0.000 12.776 ( 0.000 0.000 0.000) 0.000 12.930 ( 0.000 0.000 0.000) 0.000 13.406 ( 0.000 0.000 0.000) 0.000 13.472 ( 0.000 0.000 0.000) 0.000 13.964 ( 0.000 0.000 0.000) 0.000 13.979 ( 0.000 0.000 0.000) 0.000 14.291 ( 0.000 0.000 0.000) 0.000 14.313 ( 0.000 0.000 0.000) 0.000 14.612 ( 0.000 0.000 0.000) 0.000 14.636 ( 0.000 0.000 0.000) 0.000 15.702 ( 0.000 0.000 0.000) 0.000 15.738 ( 0.000 0.000 0.000) 0.000 18.061 ( 0.000 0.000 0.000) 0.000 18.191 ( 0.000 0.000 0.000) 0.000 18.257 ( 0.000 0.000 0.000) 0.000 18.460 ( 0.000 0.000 0.000) 0.000 36.554 ( 0.000 0.000 0.000) 0.000 36.558 ( 0.000 0.000 0.000) 0.000 36.798 ( 0.000 0.000 0.000) 0.000 36.822 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/28) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.216 ( 8.895 0.000 5.222) 10.315 0.227 ( 7.298 0.000 8.785) 11.421 0.405 ( 8.136 0.000 23.198) 24.583 0.649 ( 0.347 0.000 6.184) 6.194 0.719 ( 0.714 0.000 0.830) 1.095 0.830 ( 0.732 0.000 -0.888) 1.151 0.863 ( -1.933 0.000 -4.462) 4.862 0.900 ( 0.504 0.000 -1.719) 1.791 0.935 ( -3.287 0.000 -5.809) 6.675 0.985 ( 0.662 0.000 4.755) 4.801 1.024 ( 1.272 0.000 2.895) 3.162 1.057 ( -1.369 0.000 -2.546) 2.891 1.063 ( 0.432 0.000 -0.127) 0.451 1.124 ( -1.057 0.000 -2.910) 3.096 1.165 ( -0.353 0.000 -2.023) 2.054 1.189 ( 0.758 0.000 1.917) 2.061 1.199 ( 1.123 0.000 1.199) 1.643 1.204 ( -0.084 0.000 0.680) 0.685 1.346 ( 0.317 0.000 2.076) 2.100 1.356 ( 1.277 0.000 1.595) 2.043 1.392 ( 0.367 0.000 1.551) 1.593 1.408 ( 0.810 0.000 -0.082) 0.814 1.448 ( -0.367 0.000 0.737) 0.823 1.459 ( 0.378 0.000 0.185) 0.421 1.504 ( 1.215 0.000 3.915) 4.099 1.521 ( -1.113 0.000 0.572) 1.252 1.551 ( -0.764 0.000 -0.398) 0.861 1.574 ( -0.324 0.000 -0.058) 0.329 1.595 ( 0.110 0.000 -0.100) 0.149 1.622 ( 0.644 0.000 0.985) 1.177 1.625 ( 0.056 0.000 -0.592) 0.595 1.647 ( 0.285 0.000 -0.784) 0.835 1.676 ( 0.091 0.000 1.783) 1.785 1.686 ( -0.177 0.000 2.478) 2.484 1.688 ( -0.721 0.000 1.002) 1.235 1.725 ( -1.402 0.000 0.207) 1.417 1.738 ( -0.137 0.000 -0.623) 0.638 1.740 ( 0.198 0.000 -2.291) 2.299 1.758 ( -1.499 0.000 -0.955) 1.777 1.762 ( -0.460 0.000 1.693) 1.754 1.797 ( -0.630 0.000 0.093) 0.637 1.819 ( -1.020 0.000 2.023) 2.266 1.856 ( 1.050 0.000 -1.352) 1.712 1.863 ( -0.926 0.000 0.038) 0.927 1.913 ( -0.549 0.000 1.133) 1.259 1.965 ( -0.106 0.000 -0.703) 0.711 2.001 ( 0.170 0.000 -1.277) 1.288 2.006 ( 0.245 0.000 -1.213) 1.238 2.033 ( 0.415 0.000 -0.739) 0.848 2.044 ( 1.377 0.000 -1.686) 2.177 2.066 ( -0.024 0.000 0.581) 0.582 2.082 ( -2.091 0.000 -0.080) 2.093 2.087 ( 0.625 0.000 -0.948) 1.136 2.134 ( 0.286 0.000 -1.340) 1.370 2.178 ( -1.305 0.000 -4.393) 4.583 2.201 ( -0.252 0.000 0.556) 0.610 2.211 ( 0.175 0.000 1.108) 1.122 2.261 ( -0.417 0.000 -2.179) 2.218 2.280 ( -0.421 0.000 -0.058) 0.425 2.310 ( -0.493 0.000 -0.608) 0.782 2.331 ( -0.298 0.000 0.612) 0.681 2.422 ( -1.738 0.000 -2.838) 3.328 2.522 ( -0.252 0.000 0.764) 0.804 2.529 ( -0.762 0.000 -0.179) 0.783 2.556 ( 1.781 0.000 -1.477) 2.313 2.609 ( -0.502 0.000 0.531) 0.731 2.631 ( 0.180 0.000 -1.931) 1.939 2.661 ( 0.456 0.000 -1.730) 1.789 2.722 ( -0.232 0.000 -0.808) 0.840 2.734 ( -0.235 0.000 -0.815) 0.848 2.819 ( 0.354 0.000 1.641) 1.678 2.879 ( 0.295 0.000 -0.693) 0.753 2.977 ( -0.267 0.000 -1.497) 1.521 2.996 ( -0.758 0.000 -1.350) 1.549 3.054 ( 0.486 0.000 2.700) 2.743 3.097 ( 0.392 0.000 -0.025) 0.393 3.105 ( -0.450 0.000 -0.397) 0.600 3.141 ( -0.371 0.000 1.673) 1.713 3.152 ( 0.168 0.000 -0.902) 0.917 3.172 ( 0.807 0.000 -0.041) 0.808 3.227 ( -0.062 0.000 -0.060) 0.086 3.250 ( -0.018 0.000 0.509) 0.509 3.287 ( -0.640 0.000 4.422) 4.468 3.300 ( 0.031 0.000 -2.526) 2.526 3.336 ( -0.254 0.000 -0.067) 0.262 3.362 ( -0.121 0.000 1.765) 1.769 3.362 ( 0.589 0.000 -1.316) 1.442 3.393 ( -0.435 0.000 1.298) 1.369 3.433 ( -0.922 0.000 0.429) 1.017 3.437 ( -1.273 0.000 0.842) 1.526 3.481 ( -0.184 0.000 0.554) 0.584 3.495 ( -0.051 0.000 -0.675) 0.677 3.503 ( 1.371 0.000 -0.904) 1.642 3.533 ( 0.332 0.000 1.402) 1.441 3.547 ( -0.771 0.000 3.044) 3.140 3.572 ( 0.420 0.000 -0.216) 0.472 3.572 ( 0.041 0.000 -0.015) 0.044 3.608 ( -0.392 0.000 -0.507) 0.641 3.626 ( 0.813 0.000 -1.902) 2.068 3.654 ( -0.155 0.000 1.433) 1.442 3.663 ( -0.106 0.000 1.812) 1.815 3.724 ( 0.041 0.000 -1.644) 1.644 3.742 ( 0.192 0.000 -0.585) 0.616 3.806 ( -0.632 0.000 -0.909) 1.107 3.855 ( -0.693 0.000 0.176) 0.715 3.905 ( 0.915 0.000 -0.678) 1.138 3.912 ( -0.053 0.000 0.116) 0.127 3.917 ( 0.672 0.000 0.228) 0.709 3.950 ( 0.678 0.000 -0.860) 1.095 4.018 ( -1.017 0.000 0.828) 1.311 4.045 ( 0.190 0.000 1.593) 1.605 4.052 ( -0.138 0.000 0.630) 0.644 4.104 ( -0.482 0.000 1.075) 1.178 4.107 ( 0.418 0.000 0.733) 0.844 4.119 ( 1.208 0.000 -0.753) 1.423 4.128 ( -0.528 0.000 0.196) 0.564 4.160 ( -0.361 0.000 -0.225) 0.425 4.167 ( 0.166 0.000 -0.834) 0.851 4.180 ( -0.343 0.000 -0.021) 0.344 4.227 ( -1.368 0.000 1.376) 1.940 4.229 ( 1.105 0.000 1.732) 2.054 4.256 ( 0.462 0.000 0.495) 0.677 4.280 ( 0.220 0.000 -0.910) 0.936 4.285 ( 0.395 0.000 -1.071) 1.141 4.304 ( -0.245 0.000 1.278) 1.302 4.326 ( -0.047 0.000 -2.234) 2.234 4.338 ( 0.959 0.000 -1.102) 1.461 4.399 ( -0.670 0.000 -1.474) 1.619 4.417 ( 0.290 0.000 -0.041) 0.293 4.440 ( -1.378 0.000 1.415) 1.975 4.457 ( -0.773 0.000 -1.600) 1.777 4.497 ( -0.214 0.000 0.172) 0.275 4.527 ( -0.865 0.000 1.821) 2.016 4.539 ( 0.968 0.000 0.689) 1.188 4.564 ( -0.007 0.000 -0.543) 0.543 4.586 ( 0.639 0.000 -1.902) 2.006 4.605 ( -0.482 0.000 1.906) 1.966 4.626 ( 1.419 0.000 0.586) 1.536 4.706 ( -2.910 0.000 2.721) 3.984 4.730 ( 0.339 0.000 -0.321) 0.467 4.784 ( -0.184 0.000 3.959) 3.963 4.823 ( 1.167 0.000 1.884) 2.216 4.841 ( 0.080 0.000 -0.852) 0.856 4.896 ( -1.360 0.000 -3.048) 3.338 5.054 ( -1.260 0.000 -0.203) 1.276 5.059 ( 1.593 0.000 1.871) 2.457 5.089 ( -0.567 0.000 0.469) 0.736 5.129 ( -0.717 0.000 -0.606) 0.939 5.244 ( -1.608 0.000 -1.065) 1.929 5.256 ( -1.412 0.000 -1.325) 1.936 5.307 ( -0.618 0.000 1.827) 1.929 5.409 ( 1.419 0.000 -0.886) 1.673 5.409 ( 0.594 0.000 -1.628) 1.733 5.479 ( 1.324 0.000 2.221) 2.586 5.518 ( -1.485 0.000 -0.555) 1.585 5.531 ( -2.246 0.000 1.199) 2.546 5.580 ( -0.097 0.000 -0.821) 0.827 5.586 ( -0.266 0.000 -0.545) 0.606 5.601 ( 0.045 0.000 -0.773) 0.774 5.602 ( 0.692 0.000 0.552) 0.886 5.688 ( -0.381 0.000 4.490) 4.506 5.763 ( -0.735 0.000 -0.218) 0.767 5.858 ( 0.519 0.000 -0.696) 0.868 5.894 ( 0.360 0.000 -3.503) 3.521 5.929 ( -1.099 0.000 -1.516) 1.872 6.005 ( -0.826 0.000 0.180) 0.845 6.262 ( 3.225 0.000 2.542) 4.106 6.297 ( -0.066 0.000 1.169) 1.171 12.261 ( 0.290 0.000 -0.998) 1.040 12.267 ( -1.195 0.000 -3.355) 3.561 12.575 ( 0.563 0.000 3.570) 3.614 12.703 ( -9.058 0.000 12.776) 15.661 12.814 ( 2.020 0.000 3.120) 3.717 13.167 ( -2.763 0.000 1.981) 3.400 13.402 ( -0.244 0.000 -0.372) 0.444 13.461 ( -1.044 0.000 -0.426) 1.127 13.967 ( 0.215 0.000 0.266) 0.342 13.983 ( 0.197 0.000 0.265) 0.330 14.302 ( -0.040 0.000 1.336) 1.336 14.318 ( 0.277 0.000 0.427) 0.509 14.610 ( 0.043 0.000 -0.444) 0.446 14.633 ( -0.113 0.000 -0.398) 0.414 15.704 ( 0.217 0.000 0.039) 0.220 15.738 ( -0.087 0.000 -0.213) 0.230 18.067 ( 0.650 0.000 -0.059) 0.653 18.192 ( 0.414 0.000 -0.525) 0.668 18.269 ( 1.003 0.000 0.604) 1.171 18.472 ( 2.924 0.000 -7.757) 8.290 36.558 ( 0.175 0.000 0.274) 0.325 36.560 ( 0.103 0.000 0.208) 0.232 36.798 ( -0.089 0.000 -0.035) 0.096 36.819 ( -0.123 0.000 -0.309) 0.332 ======================= Grid point 2 (3/28) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.394 ( 5.941 0.000 4.259) 7.310 0.415 ( 4.255 0.000 7.962) 9.028 0.698 ( 3.574 0.000 7.491) 8.300 0.701 ( 1.253 0.000 2.189) 2.522 0.736 ( 1.156 0.000 -2.147) 2.439 0.813 ( 0.256 0.000 1.690) 1.710 0.836 ( -1.678 0.000 -1.485) 2.241 0.868 ( 0.204 0.000 1.055) 1.074 0.883 ( 0.940 0.000 -0.798) 1.234 0.991 ( -1.495 0.000 -3.959) 4.232 0.996 ( -2.586 0.000 -3.221) 4.130 1.046 ( -1.415 0.000 -0.985) 1.724 1.087 ( 2.237 0.000 8.081) 8.385 1.133 ( 1.433 0.000 2.304) 2.713 1.144 ( 0.443 0.000 -1.021) 1.113 1.193 ( -0.114 0.000 -0.242) 0.267 1.220 ( -0.239 0.000 0.482) 0.538 1.231 ( 0.440 0.000 1.615) 1.674 1.384 ( 0.899 0.000 2.923) 3.058 1.406 ( 1.723 0.000 2.387) 2.944 1.408 ( 0.616 0.000 0.438) 0.755 1.427 ( 0.687 0.000 0.480) 0.838 1.451 ( -0.390 0.000 1.736) 1.780 1.471 ( 0.606 0.000 0.042) 0.608 1.499 ( -2.254 0.000 0.459) 2.300 1.541 ( -0.392 0.000 0.498) 0.634 1.545 ( 0.455 0.000 -0.318) 0.555 1.580 ( -0.064 0.000 1.513) 1.514 1.605 ( 0.507 0.000 1.187) 1.291 1.633 ( 0.057 0.000 0.690) 0.692 1.645 ( 0.684 0.000 0.238) 0.724 1.650 ( 0.574 0.000 1.668) 1.764 1.672 ( -0.891 0.000 -0.092) 0.896 1.690 ( -1.413 0.000 1.592) 2.128 1.697 ( 0.196 0.000 1.319) 1.333 1.704 ( -1.122 0.000 0.468) 1.215 1.720 ( -0.587 0.000 0.547) 0.803 1.725 ( -1.250 0.000 0.027) 1.250 1.735 ( 0.534 0.000 -0.449) 0.697 1.776 ( 0.326 0.000 -0.441) 0.548 1.802 ( 1.161 0.000 0.255) 1.188 1.813 ( -0.753 0.000 0.330) 0.822 1.854 ( -0.100 0.000 -2.087) 2.089 1.854 ( -0.838 0.000 -0.606) 1.034 1.900 ( -1.469 0.000 -0.503) 1.553 1.953 ( -0.114 0.000 -1.111) 1.117 1.987 ( 0.020 0.000 -1.367) 1.367 1.996 ( 0.203 0.000 -1.188) 1.206 2.014 ( -0.107 0.000 -2.744) 2.747 2.033 ( 0.153 0.000 -3.342) 3.345 2.054 ( -1.298 0.000 -0.096) 1.301 2.056 ( -1.924 0.000 1.707) 2.572 2.083 ( 0.900 0.000 -1.757) 1.974 2.105 ( -0.092 0.000 -3.648) 3.649 2.123 ( -0.147 0.000 -2.304) 2.309 2.191 ( -0.780 0.000 -0.262) 0.823 2.222 ( -0.773 0.000 -0.536) 0.941 2.237 ( 0.498 0.000 0.370) 0.620 2.283 ( -0.194 0.000 0.436) 0.477 2.299 ( -0.217 0.000 0.741) 0.772 2.322 ( -0.730 0.000 -0.483) 0.875 2.364 ( -1.023 0.000 -2.957) 3.129 2.523 ( -0.297 0.000 0.946) 0.991 2.526 ( -0.166 0.000 0.654) 0.675 2.569 ( 1.187 0.000 -1.041) 1.578 2.618 ( 0.104 0.000 2.213) 2.215 2.619 ( 0.174 0.000 -0.794) 0.813 2.647 ( 0.001 0.000 -1.817) 1.817 2.700 ( -0.466 0.000 -2.420) 2.465 2.723 ( -0.323 0.000 -0.360) 0.484 2.838 ( 0.288 0.000 0.700) 0.757 2.875 ( 0.225 0.000 -0.777) 0.809 2.958 ( -0.286 0.000 -0.945) 0.987 2.969 ( -0.742 0.000 -0.934) 1.193 3.093 ( -0.119 0.000 0.925) 0.932 3.094 ( 0.410 0.000 1.256) 1.321 3.110 ( 0.764 0.000 0.419) 0.871 3.143 ( 0.036 0.000 -1.234) 1.235 3.144 ( -0.777 0.000 0.986) 1.256 3.188 ( 0.833 0.000 -0.018) 0.833 3.235 ( 0.331 0.000 0.990) 1.044 3.257 ( 0.010 0.000 0.701) 0.701 3.281 ( 0.295 0.000 -1.886) 1.909 3.295 ( -1.022 0.000 0.134) 1.031 3.344 ( -0.456 0.000 -0.821) 0.939 3.352 ( 0.914 0.000 1.449) 1.714 3.387 ( 0.634 0.000 1.319) 1.464 3.400 ( 0.033 0.000 0.595) 0.596 3.415 ( -1.236 0.000 -0.213) 1.255 3.429 ( -0.652 0.000 0.029) 0.653 3.479 ( -0.661 0.000 -0.518) 0.840 3.491 ( 0.564 0.000 0.137) 0.581 3.504 ( 0.256 0.000 -0.926) 0.961 3.556 ( 0.911 0.000 0.351) 0.976 3.557 ( -0.701 0.000 0.956) 1.185 3.578 ( 0.261 0.000 0.359) 0.444 3.591 ( 0.137 0.000 1.753) 1.758 3.598 ( -0.044 0.000 0.794) 0.795 3.629 ( 0.879 0.000 -0.552) 1.038 3.668 ( -0.168 0.000 1.449) 1.458 3.676 ( -0.157 0.000 1.009) 1.021 3.698 ( -0.247 0.000 -2.472) 2.485 3.740 ( 0.447 0.000 -0.896) 1.001 3.782 ( -0.822 0.000 -0.895) 1.215 3.851 ( -0.084 0.000 0.128) 0.153 3.910 ( 0.072 0.000 0.805) 0.808 3.914 ( -0.123 0.000 0.385) 0.404 3.935 ( 1.062 0.000 -0.519) 1.182 3.957 ( 0.712 0.000 -0.139) 0.726 4.012 ( -0.651 0.000 0.758) 0.999 4.049 ( -0.290 0.000 -0.422) 0.512 4.062 ( 0.158 0.000 0.886) 0.900 4.105 ( -0.571 0.000 0.717) 0.917 4.117 ( -0.340 0.000 0.584) 0.676 4.129 ( 0.924 0.000 -0.599) 1.101 4.130 ( 0.406 0.000 0.857) 0.948 4.151 ( -0.349 0.000 -0.327) 0.478 4.160 ( 0.175 0.000 -1.071) 1.085 4.177 ( -0.275 0.000 0.338) 0.436 4.223 ( -1.098 0.000 1.722) 2.042 4.256 ( -0.534 0.000 -0.312) 0.618 4.265 ( 0.505 0.000 1.386) 1.475 4.278 ( 0.438 0.000 0.180) 0.474 4.282 ( 0.592 0.000 -0.941) 1.112 4.299 ( -0.291 0.000 -1.796) 1.820 4.319 ( -0.092 0.000 1.634) 1.637 4.342 ( 0.782 0.000 -1.062) 1.319 4.380 ( -0.205 0.000 -0.631) 0.664 4.414 ( -0.024 0.000 -0.992) 0.993 4.428 ( -0.674 0.000 -0.118) 0.684 4.438 ( 0.245 0.000 -0.629) 0.675 4.510 ( 0.980 0.000 0.842) 1.292 4.533 ( -0.701 0.000 1.876) 2.003 4.559 ( 0.298 0.000 1.070) 1.111 4.561 ( -0.288 0.000 0.111) 0.309 4.575 ( 0.169 0.000 -1.268) 1.279 4.607 ( -0.895 0.000 0.535) 1.043 4.661 ( 1.978 0.000 0.563) 2.056 4.705 ( -0.295 0.000 2.210) 2.229 4.727 ( -0.216 0.000 -0.915) 0.940 4.791 ( -0.701 0.000 -1.349) 1.520 4.837 ( -0.779 0.000 -1.423) 1.622 4.849 ( 0.407 0.000 1.413) 1.471 4.882 ( 1.589 0.000 1.182) 1.980 5.028 ( -1.380 0.000 0.129) 1.386 5.081 ( -0.594 0.000 -0.018) 0.594 5.090 ( 0.353 0.000 0.394) 0.529 5.112 ( -0.631 0.000 -0.052) 0.633 5.211 ( -0.853 0.000 -0.831) 1.191 5.218 ( -0.643 0.000 -2.211) 2.302 5.315 ( -0.277 0.000 1.095) 1.130 5.402 ( 0.440 0.000 -1.157) 1.238 5.420 ( 1.272 0.000 -1.413) 1.901 5.491 ( -1.243 0.000 0.126) 1.250 5.495 ( -2.622 0.000 0.691) 2.711 5.524 ( 0.470 0.000 2.543) 2.586 5.574 ( 0.026 0.000 -0.208) 0.209 5.576 ( 0.475 0.000 -1.555) 1.626 5.596 ( 0.285 0.000 -0.683) 0.740 5.618 ( 0.494 0.000 0.441) 0.662 5.724 ( 0.283 0.000 2.260) 2.278 5.750 ( -0.583 0.000 0.285) 0.649 5.849 ( -0.286 0.000 -1.859) 1.881 5.861 ( -0.051 0.000 -2.632) 2.632 5.894 ( -1.016 0.000 -0.683) 1.224 6.003 ( -0.288 0.000 0.837) 0.886 6.310 ( 0.026 0.000 1.112) 1.113 6.337 ( 2.331 0.000 1.953) 3.041 12.217 ( -0.844 0.000 -2.279) 2.430 12.255 ( 0.298 0.000 -1.046) 1.087 12.617 ( 0.523 0.000 2.387) 2.444 12.684 ( -3.260 0.000 3.831) 5.031 12.883 ( 1.490 0.000 3.182) 3.514 13.142 ( -2.070 0.000 1.468) 2.538 13.390 ( -0.390 0.000 -0.736) 0.833 13.434 ( -1.162 0.000 -0.628) 1.321 13.974 ( 0.210 0.000 0.265) 0.338 13.989 ( 0.183 0.000 0.251) 0.311 14.317 ( 0.291 0.000 0.874) 0.921 14.328 ( 0.284 0.000 0.465) 0.545 14.605 ( 0.020 0.000 -0.495) 0.495 14.626 ( -0.107 0.000 -0.425) 0.439 15.709 ( 0.208 0.000 0.032) 0.210 15.734 ( -0.081 0.000 -0.223) 0.237 18.078 ( 0.617 0.000 -0.097) 0.624 18.194 ( 0.411 0.000 -0.429) 0.594 18.295 ( 1.049 0.000 0.593) 1.205 18.441 ( 0.359 0.000 -2.920) 2.942 36.564 ( 0.171 0.000 0.281) 0.329 36.564 ( 0.113 0.000 0.223) 0.250 36.796 ( -0.017 0.000 -0.159) 0.160 36.814 ( -0.126 0.000 -0.319) 0.343 ======================= Grid point 3 (4/28) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 14 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( 0.000 0.000 -0.000) 0.000 0.507 ( 0.000 0.000 0.000) 0.000 0.701 ( 0.000 0.000 0.000) 0.000 0.723 ( 0.000 0.000 0.000) 0.000 0.732 ( 0.000 0.000 0.000) 0.000 0.832 ( 0.000 0.000 0.000) 0.000 0.858 ( 0.000 0.000 -0.000) 0.000 0.875 ( 0.000 0.000 -0.000) 0.000 0.896 ( 0.000 0.000 0.000) 0.000 0.940 ( 0.000 0.000 0.000) 0.000 0.959 ( -0.000 0.000 0.000) 0.000 1.023 ( 0.000 0.000 0.000) 0.000 1.150 ( 0.000 0.000 0.000) 0.000 1.161 ( 0.000 0.000 0.000) 0.000 1.186 ( 0.000 0.000 0.000) 0.000 1.191 ( 0.000 0.000 0.000) 0.000 1.197 ( -0.000 0.000 -0.000) 0.000 1.243 ( 0.000 0.000 0.000) 0.000 1.402 ( 0.000 0.000 0.000) 0.000 1.432 ( -0.000 0.000 0.000) 0.000 1.433 ( 0.000 0.000 0.000) 0.000 1.440 ( 0.000 0.000 0.000) 0.000 1.467 ( -0.000 0.000 -0.000) 0.000 1.473 ( 0.000 0.000 -0.000) 0.000 1.475 ( 0.000 0.000 0.000) 0.000 1.534 ( 0.000 0.000 -0.000) 0.000 1.547 ( 0.000 0.000 -0.000) 0.000 1.582 ( 0.000 0.000 0.000) 0.000 1.619 ( 0.000 0.000 0.000) 0.000 1.632 ( 0.000 0.000 0.000) 0.000 1.665 ( 0.000 0.000 0.000) 0.000 1.667 ( 0.000 0.000 0.000) 0.000 1.669 ( 0.000 0.000 -0.000) 0.000 1.677 ( 0.000 0.000 0.000) 0.000 1.711 ( -0.000 0.000 -0.000) 0.000 1.714 ( 0.000 0.000 0.000) 0.000 1.723 ( 0.000 0.000 0.000) 0.000 1.730 ( 0.000 0.000 0.000) 0.000 1.740 ( 0.000 0.000 -0.000) 0.000 1.753 ( 0.000 0.000 0.000) 0.000 1.809 ( 0.000 0.000 0.000) 0.000 1.815 ( 0.000 0.000 0.000) 0.000 1.822 ( 0.000 0.000 -0.000) 0.000 1.826 ( 0.000 0.000 0.000) 0.000 1.872 ( -0.000 0.000 -0.000) 0.000 1.945 ( 0.000 0.000 0.000) 0.000 1.982 ( 0.000 0.000 0.000) 0.000 1.987 ( 0.000 0.000 0.000) 0.000 2.015 ( 0.000 0.000 -0.000) 0.000 2.021 ( 0.000 0.000 0.000) 0.000 2.031 ( 0.000 0.000 0.000) 0.000 2.044 ( -0.000 0.000 0.000) 0.000 2.078 ( 0.000 0.000 -0.000) 0.000 2.083 ( 0.000 0.000 -0.000) 0.000 2.112 ( 0.000 0.000 0.000) 0.000 2.183 ( 0.000 0.000 -0.000) 0.000 2.209 ( 0.000 0.000 0.000) 0.000 2.251 ( 0.000 0.000 -0.000) 0.000 2.277 ( 0.000 0.000 0.000) 0.000 2.309 ( 0.000 0.000 0.000) 0.000 2.314 ( 0.000 0.000 0.000) 0.000 2.334 ( 0.000 0.000 0.000) 0.000 2.528 ( 0.000 0.000 -0.000) 0.000 2.529 ( 0.000 0.000 -0.000) 0.000 2.573 ( 0.000 0.000 -0.000) 0.000 2.619 ( 0.000 0.000 0.000) 0.000 2.632 ( 0.000 0.000 -0.000) 0.000 2.654 ( 0.000 0.000 0.000) 0.000 2.661 ( -0.000 0.000 -0.000) 0.000 2.718 ( 0.000 0.000 0.000) 0.000 2.844 ( 0.000 0.000 0.000) 0.000 2.872 ( 0.000 0.000 0.000) 0.000 2.950 ( 0.000 0.000 0.000) 0.000 2.958 ( 0.000 0.000 -0.000) 0.000 3.087 ( 0.000 0.000 0.000) 0.000 3.120 ( 0.000 0.000 0.000) 0.000 3.121 ( 0.000 0.000 0.000) 0.000 3.130 ( 0.000 0.000 -0.000) 0.000 3.141 ( 0.000 0.000 0.000) 0.000 3.195 ( 0.000 0.000 -0.000) 0.000 3.248 ( 0.000 0.000 -0.000) 0.000 3.263 ( 0.000 0.000 0.000) 0.000 3.271 ( 0.000 0.000 -0.000) 0.000 3.280 ( 0.000 0.000 0.000) 0.000 3.336 ( 0.000 0.000 0.000) 0.000 3.375 ( 0.000 0.000 0.000) 0.000 3.396 ( -0.000 0.000 -0.000) 0.000 3.404 ( 0.000 0.000 0.000) 0.000 3.410 ( 0.000 0.000 0.000) 0.000 3.412 ( -0.000 0.000 -0.000) 0.000 3.469 ( 0.000 0.000 0.000) 0.000 3.498 ( 0.000 0.000 0.000) 0.000 3.501 ( 0.000 0.000 0.000) 0.000 3.556 ( 0.000 0.000 -0.000) 0.000 3.564 ( 0.000 0.000 0.000) 0.000 3.584 ( 0.000 0.000 0.000) 0.000 3.590 ( 0.000 0.000 0.000) 0.000 3.621 ( 0.000 0.000 0.000) 0.000 3.635 ( 0.000 0.000 -0.000) 0.000 3.669 ( 0.000 0.000 -0.000) 0.000 3.680 ( 0.000 0.000 0.000) 0.000 3.683 ( 0.000 0.000 0.000) 0.000 3.739 ( 0.000 0.000 0.000) 0.000 3.769 ( 0.000 0.000 -0.000) 0.000 3.851 ( 0.000 0.000 0.000) 0.000 3.915 ( 0.000 0.000 0.000) 0.000 3.917 ( 0.000 0.000 0.000) 0.000 3.941 ( 0.000 0.000 0.000) 0.000 3.964 ( 0.000 0.000 0.000) 0.000 4.012 ( 0.000 0.000 0.000) 0.000 4.041 ( 0.000 0.000 0.000) 0.000 4.068 ( 0.000 0.000 0.000) 0.000 4.103 ( 0.000 0.000 0.000) 0.000 4.117 ( 0.000 0.000 0.000) 0.000 4.138 ( 0.000 0.000 -0.000) 0.000 4.142 ( -0.000 0.000 -0.000) 0.000 4.145 ( 0.000 0.000 0.000) 0.000 4.152 ( 0.000 0.000 -0.000) 0.000 4.176 ( 0.000 0.000 0.000) 0.000 4.224 ( 0.000 0.000 -0.000) 0.000 4.246 ( 0.000 0.000 0.000) 0.000 4.270 ( 0.000 0.000 0.000) 0.000 4.281 ( 0.000 0.000 -0.000) 0.000 4.286 ( 0.000 0.000 -0.000) 0.000 4.293 ( 0.000 0.000 0.000) 0.000 4.329 ( 0.000 0.000 0.000) 0.000 4.341 ( 0.000 0.000 0.000) 0.000 4.376 ( 0.000 0.000 -0.000) 0.000 4.409 ( 0.000 0.000 0.000) 0.000 4.421 ( 0.000 0.000 0.000) 0.000 4.440 ( 0.000 0.000 0.000) 0.000 4.531 ( 0.000 0.000 0.000) 0.000 4.538 ( 0.000 0.000 0.000) 0.000 4.558 ( 0.000 0.000 0.000) 0.000 4.558 ( 0.000 0.000 -0.000) 0.000 4.578 ( 0.000 0.000 0.000) 0.000 4.597 ( -0.000 0.000 0.000) 0.000 4.699 ( -0.000 0.000 -0.000) 0.000 4.702 ( 0.000 0.000 0.000) 0.000 4.727 ( 0.000 0.000 0.000) 0.000 4.763 ( 0.000 0.000 -0.000) 0.000 4.821 ( 0.000 0.000 0.000) 0.000 4.862 ( 0.000 0.000 0.000) 0.000 4.907 ( 0.000 0.000 0.000) 0.000 5.018 ( 0.000 0.000 0.000) 0.000 5.074 ( 0.000 0.000 0.000) 0.000 5.091 ( 0.000 0.000 0.000) 0.000 5.107 ( 0.000 0.000 0.000) 0.000 5.199 ( 0.000 0.000 -0.000) 0.000 5.200 ( 0.000 0.000 0.000) 0.000 5.319 ( 0.000 0.000 0.000) 0.000 5.400 ( 0.000 0.000 0.000) 0.000 5.423 ( 0.000 0.000 0.000) 0.000 5.473 ( 0.000 0.000 0.000) 0.000 5.481 ( 0.000 0.000 0.000) 0.000 5.541 ( 0.000 0.000 0.000) 0.000 5.572 ( 0.000 0.000 0.000) 0.000 5.573 ( 0.000 0.000 0.000) 0.000 5.595 ( 0.000 0.000 0.000) 0.000 5.625 ( -0.000 0.000 0.000) 0.000 5.739 ( 0.000 0.000 0.000) 0.000 5.750 ( 0.000 0.000 -0.000) 0.000 5.828 ( 0.000 0.000 0.000) 0.000 5.846 ( 0.000 0.000 0.000) 0.000 5.885 ( 0.000 0.000 0.000) 0.000 6.006 ( 0.000 0.000 0.000) 0.000 6.317 ( 0.000 0.000 0.000) 0.000 6.368 ( 0.000 0.000 0.000) 0.000 12.198 ( 0.000 0.000 0.000) 0.000 12.251 ( 0.000 0.000 0.000) 0.000 12.635 ( 0.000 0.000 0.000) 0.000 12.677 ( 0.000 0.000 0.000) 0.000 12.914 ( 0.000 0.000 0.000) 0.000 13.132 ( 0.000 0.000 0.000) 0.000 13.381 ( 0.000 0.000 0.000) 0.000 13.419 ( 0.000 0.000 0.000) 0.000 13.978 ( 0.000 0.000 0.000) 0.000 13.992 ( 0.000 0.000 0.000) 0.000 14.325 ( 0.000 0.000 0.000) 0.000 14.333 ( 0.000 0.000 0.000) 0.000 14.602 ( 0.000 0.000 0.000) 0.000 14.622 ( 0.000 0.000 0.000) 0.000 15.711 ( 0.000 0.000 0.000) 0.000 15.732 ( 0.000 0.000 0.000) 0.000 18.083 ( 0.000 0.000 0.000) 0.000 18.195 ( 0.000 0.000 0.000) 0.000 18.309 ( 0.000 0.000 0.000) 0.000 18.428 ( 0.000 0.000 0.000) 0.000 36.567 ( 0.000 0.000 0.000) 0.000 36.567 ( 0.000 0.000 0.000) 0.000 36.795 ( 0.000 0.000 0.000) 0.000 36.810 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 7 (5/28) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.224 ( 0.000 10.652 0.000) 10.652 0.403 ( 0.000 17.902 0.000) 17.902 0.406 ( 0.000 -1.389 0.000) 1.389 0.553 ( 0.000 11.343 0.000) 11.343 0.726 ( 0.000 -5.801 0.000) 5.801 0.851 ( 0.000 4.191 0.000) 4.191 0.853 ( 0.000 -5.652 0.000) 5.652 0.911 ( 0.000 1.189 0.000) 1.189 0.949 ( 0.000 -2.742 0.000) 2.742 0.998 ( 0.000 0.307 0.000) 0.307 1.005 ( 0.000 2.328 0.000) 2.328 1.032 ( 0.000 -9.966 0.000) 9.966 1.062 ( 0.000 0.784 0.000) 0.784 1.096 ( 0.000 -1.220 0.000) 1.220 1.143 ( 0.000 -0.295 0.000) 0.295 1.152 ( 0.000 -0.858 0.000) 0.858 1.196 ( 0.000 0.272 0.000) 0.272 1.202 ( 0.000 -0.133 0.000) 0.133 1.325 ( 0.000 0.251 0.000) 0.251 1.330 ( 0.000 -0.329 0.000) 0.329 1.398 ( 0.000 1.242 0.000) 1.242 1.402 ( 0.000 0.338 0.000) 0.338 1.439 ( 0.000 -0.123 0.000) 0.123 1.452 ( 0.000 -0.763 0.000) 0.763 1.487 ( 0.000 1.582 0.000) 1.582 1.518 ( 0.000 -1.148 0.000) 1.148 1.561 ( 0.000 0.118 0.000) 0.118 1.580 ( 0.000 -1.676 0.000) 1.676 1.589 ( 0.000 1.153 0.000) 1.153 1.617 ( 0.000 -1.590 0.000) 1.590 1.624 ( 0.000 1.999 0.000) 1.999 1.656 ( 0.000 0.960 0.000) 0.960 1.666 ( 0.000 -0.689 0.000) 0.689 1.691 ( 0.000 -1.655 0.000) 1.655 1.708 ( 0.000 -0.245 0.000) 0.245 1.711 ( 0.000 1.239 0.000) 1.239 1.740 ( 0.000 0.738 0.000) 0.738 1.748 ( 0.000 -0.172 0.000) 0.172 1.762 ( 0.000 -0.894 0.000) 0.894 1.767 ( 0.000 -0.627 0.000) 0.627 1.809 ( 0.000 -0.109 0.000) 0.109 1.813 ( 0.000 -0.238 0.000) 0.238 1.865 ( 0.000 -1.302 0.000) 1.302 1.867 ( 0.000 -0.589 0.000) 0.589 1.892 ( 0.000 1.971 0.000) 1.971 1.947 ( 0.000 -2.704 0.000) 2.704 2.004 ( 0.000 0.058 0.000) 0.058 2.009 ( 0.000 -0.212 0.000) 0.212 2.035 ( 0.000 0.340 0.000) 0.340 2.046 ( 0.000 -0.711 0.000) 0.711 2.056 ( 0.000 1.261 0.000) 1.261 2.086 ( 0.000 -0.740 0.000) 0.740 2.113 ( 0.000 0.368 0.000) 0.368 2.129 ( 0.000 0.034 0.000) 0.034 2.211 ( 0.000 0.962 0.000) 0.962 2.221 ( 0.000 0.127 0.000) 0.127 2.225 ( 0.000 2.028 0.000) 2.028 2.268 ( 0.000 -1.721 0.000) 1.721 2.287 ( 0.000 0.720 0.000) 0.720 2.301 ( 0.000 -0.731 0.000) 0.731 2.377 ( 0.000 3.228 0.000) 3.228 2.438 ( 0.000 -2.102 0.000) 2.102 2.518 ( 0.000 -0.315 0.000) 0.315 2.521 ( 0.000 -0.769 0.000) 0.769 2.598 ( 0.000 0.837 0.000) 0.837 2.599 ( 0.000 0.003 0.000) 0.003 2.651 ( 0.000 1.255 0.000) 1.255 2.679 ( 0.000 -0.517 0.000) 0.517 2.731 ( 0.000 2.244 0.000) 2.244 2.780 ( 0.000 2.094 0.000) 2.094 2.809 ( 0.000 -0.221 0.000) 0.221 2.823 ( 0.000 -4.467 0.000) 4.467 3.009 ( 0.000 1.078 0.000) 1.078 3.015 ( 0.000 0.247 0.000) 0.247 3.056 ( 0.000 1.752 0.000) 1.752 3.087 ( 0.000 -0.956 0.000) 0.956 3.106 ( 0.000 -0.088 0.000) 0.088 3.128 ( 0.000 -2.048 0.000) 2.048 3.158 ( 0.000 0.384 0.000) 0.384 3.163 ( 0.000 0.046 0.000) 0.046 3.233 ( 0.000 0.346 0.000) 0.346 3.240 ( 0.000 0.090 0.000) 0.090 3.291 ( 0.000 2.814 0.000) 2.814 3.319 ( 0.000 -0.076 0.000) 0.076 3.321 ( 0.000 -1.339 0.000) 1.339 3.356 ( 0.000 0.267 0.000) 0.267 3.360 ( 0.000 -0.240 0.000) 0.240 3.378 ( 0.000 -3.920 0.000) 3.920 3.413 ( 0.000 0.079 0.000) 0.079 3.431 ( 0.000 -1.829 0.000) 1.829 3.485 ( 0.000 0.150 0.000) 0.150 3.497 ( 0.000 -1.026 0.000) 1.026 3.508 ( 0.000 2.722 0.000) 2.722 3.541 ( 0.000 0.483 0.000) 0.483 3.565 ( 0.000 -0.287 0.000) 0.287 3.573 ( 0.000 -0.710 0.000) 0.710 3.575 ( 0.000 1.148 0.000) 1.148 3.597 ( 0.000 -0.939 0.000) 0.939 3.645 ( 0.000 2.135 0.000) 2.135 3.677 ( 0.000 0.461 0.000) 0.461 3.716 ( 0.000 4.588 0.000) 4.588 3.742 ( 0.000 -0.746 0.000) 0.746 3.742 ( 0.000 -0.348 0.000) 0.348 3.790 ( 0.000 -2.628 0.000) 2.628 3.861 ( 0.000 -0.434 0.000) 0.434 3.864 ( 0.000 -0.718 0.000) 0.718 3.923 ( 0.000 1.769 0.000) 1.769 3.927 ( 0.000 0.855 0.000) 0.855 3.934 ( 0.000 0.443 0.000) 0.443 3.989 ( 0.000 -3.541 0.000) 3.541 4.036 ( 0.000 0.444 0.000) 0.444 4.038 ( 0.000 -0.384 0.000) 0.384 4.078 ( 0.000 -0.541 0.000) 0.541 4.088 ( 0.000 -1.202 0.000) 1.202 4.135 ( 0.000 0.447 0.000) 0.447 4.148 ( 0.000 1.275 0.000) 1.275 4.158 ( 0.000 1.032 0.000) 1.032 4.178 ( 0.000 0.775 0.000) 0.775 4.184 ( 0.000 -0.026 0.000) 0.026 4.200 ( 0.000 -0.422 0.000) 0.422 4.230 ( 0.000 -0.799 0.000) 0.799 4.235 ( 0.000 -1.248 0.000) 1.248 4.294 ( 0.000 1.833 0.000) 1.833 4.299 ( 0.000 0.518 0.000) 0.518 4.334 ( 0.000 0.358 0.000) 0.358 4.373 ( 0.000 -2.512 0.000) 2.512 4.375 ( 0.000 2.506 0.000) 2.506 4.404 ( 0.000 -0.716 0.000) 0.716 4.415 ( 0.000 -0.305 0.000) 0.305 4.430 ( 0.000 -0.370 0.000) 0.370 4.452 ( 0.000 -1.606 0.000) 1.606 4.463 ( 0.000 -1.037 0.000) 1.037 4.529 ( 0.000 1.759 0.000) 1.759 4.553 ( 0.000 0.062 0.000) 0.062 4.574 ( 0.000 0.532 0.000) 0.532 4.589 ( 0.000 -0.496 0.000) 0.496 4.628 ( 0.000 2.313 0.000) 2.313 4.643 ( 0.000 2.456 0.000) 2.456 4.693 ( 0.000 0.096 0.000) 0.096 4.728 ( 0.000 -2.685 0.000) 2.685 4.748 ( 0.000 -2.117 0.000) 2.117 4.771 ( 0.000 -2.383 0.000) 2.383 4.914 ( 0.000 2.628 0.000) 2.628 4.943 ( 0.000 -0.051 0.000) 0.051 4.994 ( 0.000 1.790 0.000) 1.790 5.041 ( 0.000 -2.259 0.000) 2.259 5.137 ( 0.000 0.082 0.000) 0.082 5.155 ( 0.000 -1.685 0.000) 1.685 5.264 ( 0.000 -0.322 0.000) 0.322 5.264 ( 0.000 -0.249 0.000) 0.249 5.393 ( 0.000 3.041 0.000) 3.041 5.411 ( 0.000 -0.146 0.000) 0.146 5.417 ( 0.000 2.409 0.000) 2.409 5.493 ( 0.000 -3.409 0.000) 3.409 5.495 ( 0.000 1.577 0.000) 1.577 5.528 ( 0.000 -1.223 0.000) 1.223 5.572 ( 0.000 0.964 0.000) 0.964 5.587 ( 0.000 -0.432 0.000) 0.432 5.591 ( 0.000 0.287 0.000) 0.287 5.600 ( 0.000 -0.504 0.000) 0.504 5.679 ( 0.000 3.155 0.000) 3.155 5.743 ( 0.000 -2.577 0.000) 2.577 5.878 ( 0.000 0.700 0.000) 0.700 5.893 ( 0.000 -0.670 0.000) 0.670 5.925 ( 0.000 1.365 0.000) 1.365 5.959 ( 0.000 -1.596 0.000) 1.596 6.231 ( 0.000 1.778 0.000) 1.778 6.271 ( 0.000 -1.774 0.000) 1.774 12.272 ( 0.000 0.725 0.000) 0.725 12.290 ( 0.000 -0.964 0.000) 0.964 12.584 ( 0.000 1.889 0.000) 1.889 12.621 ( 0.000 -1.359 0.000) 1.359 12.942 ( 0.000 1.191 0.000) 1.191 12.973 ( 0.000 -1.595 0.000) 1.595 13.424 ( 0.000 1.548 0.000) 1.548 13.457 ( 0.000 -1.398 0.000) 1.398 13.967 ( 0.000 0.318 0.000) 0.318 13.975 ( 0.000 -0.355 0.000) 0.355 14.297 ( 0.000 0.601 0.000) 0.601 14.312 ( 0.000 -0.734 0.000) 0.734 14.619 ( 0.000 0.590 0.000) 0.590 14.631 ( 0.000 -0.476 0.000) 0.476 15.714 ( 0.000 0.715 0.000) 0.715 15.730 ( 0.000 -0.718 0.000) 0.718 18.090 ( 0.000 2.621 0.000) 2.621 18.154 ( 0.000 -3.086 0.000) 3.086 18.486 ( 0.000 2.078 0.000) 2.078 18.527 ( 0.000 -1.588 0.000) 1.588 36.555 ( 0.000 0.066 0.000) 0.066 36.557 ( 0.000 -0.072 0.000) 0.072 36.805 ( 0.000 0.560 0.000) 0.560 36.817 ( 0.000 -0.546 0.000) 0.546 ======================= Grid point 8 (6/28) ======================= q-point: ( 0.17 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.339 ( 4.007 6.875 8.769) 11.841 0.426 ( 4.697 5.158 -0.754) 7.016 0.541 ( 2.675 6.209 15.053) 16.502 0.634 ( 3.861 11.481 6.806) 13.894 0.758 ( 1.941 -7.015 1.616) 7.456 0.823 ( -2.213 4.900 -0.421) 5.393 0.848 ( 0.186 -2.855 0.065) 2.862 0.901 ( -2.423 -1.380 -4.403) 5.212 0.911 ( -0.152 0.324 0.461) 0.584 0.968 ( -1.086 -0.489 1.725) 2.096 1.026 ( -0.530 -2.312 -1.335) 2.721 1.048 ( 0.125 -2.687 2.288) 3.531 1.063 ( 0.687 -0.413 -1.209) 1.451 1.095 ( 0.650 -2.331 -1.731) 2.976 1.134 ( -0.104 0.013 -1.216) 1.220 1.159 ( 0.565 -1.764 0.193) 1.862 1.190 ( 0.113 0.331 -0.200) 0.403 1.200 ( 0.052 -0.353 -0.234) 0.427 1.341 ( 0.941 0.012 1.279) 1.588 1.351 ( 1.395 -0.626 1.546) 2.174 1.406 ( 0.258 0.610 0.585) 0.884 1.408 ( 0.646 0.562 0.377) 0.936 1.450 ( 0.326 0.652 1.383) 1.564 1.466 ( 0.076 0.096 1.186) 1.192 1.507 ( 0.992 0.125 2.672) 2.853 1.516 ( -0.475 -0.518 0.566) 0.902 1.550 ( -0.692 0.311 -0.137) 0.771 1.570 ( -0.219 -1.373 -0.302) 1.422 1.603 ( 0.229 0.756 -0.410) 0.890 1.608 ( 0.362 -0.215 0.909) 1.002 1.637 ( 0.119 1.441 -0.106) 1.450 1.657 ( 0.100 -0.173 1.008) 1.028 1.668 ( 0.150 0.308 -0.074) 0.351 1.686 ( -0.036 -2.052 -0.521) 2.117 1.698 ( -0.883 0.955 -0.017) 1.300 1.702 ( -1.018 -0.887 -0.183) 1.362 1.727 ( -1.701 -0.364 0.252) 1.757 1.746 ( -0.910 -1.042 -0.758) 1.578 1.755 ( -1.302 0.918 1.277) 2.042 1.765 ( -0.277 0.209 1.189) 1.239 1.801 ( -0.458 0.577 0.096) 0.743 1.823 ( -0.450 -0.304 2.136) 2.204 1.843 ( -0.139 -0.721 -1.602) 1.762 1.855 ( -1.325 -1.317 0.450) 1.922 1.897 ( -0.103 1.166 0.320) 1.213 1.941 ( -0.262 -2.424 -0.924) 2.607 1.998 ( 0.145 0.180 -1.216) 1.238 2.006 ( 0.514 -0.281 -1.357) 1.479 2.037 ( 0.159 0.590 0.048) 0.613 2.053 ( 0.397 0.832 -1.397) 1.673 2.058 ( 0.636 -1.051 0.412) 1.296 2.074 ( -0.108 -1.103 -2.146) 2.415 2.112 ( -0.340 2.127 0.686) 2.261 2.141 ( 0.465 -0.477 -0.403) 0.778 2.188 ( -1.632 0.764 -2.979) 3.481 2.194 ( -0.479 0.286 -3.194) 3.243 2.230 ( 0.129 1.544 1.282) 2.011 2.265 ( -0.115 -1.277 0.384) 1.338 2.277 ( -0.401 0.526 -1.192) 1.364 2.287 ( -0.565 -0.817 -1.095) 1.478 2.374 ( -0.522 2.760 -0.076) 2.810 2.416 ( -1.111 -0.990 -2.101) 2.575 2.511 ( -0.304 -0.438 -0.835) 0.991 2.519 ( 0.155 -0.809 0.244) 0.859 2.592 ( 0.067 0.576 -0.548) 0.798 2.596 ( -0.428 0.230 0.090) 0.494 2.644 ( -0.178 1.336 -0.790) 1.562 2.673 ( -0.168 -0.795 -0.691) 1.067 2.715 ( 0.470 2.983 -2.784) 4.107 2.779 ( -0.195 1.252 -0.385) 1.324 2.809 ( 0.625 -1.339 -0.360) 1.520 2.832 ( -0.708 -2.827 1.842) 3.448 2.995 ( -0.350 0.993 -1.558) 1.881 3.001 ( -0.616 0.252 -1.414) 1.563 3.071 ( 0.389 1.405 1.982) 2.461 3.092 ( 0.236 -0.538 0.682) 0.901 3.101 ( -0.020 0.235 -0.469) 0.525 3.132 ( 0.269 -2.108 0.022) 2.125 3.157 ( -0.163 0.634 0.907) 1.119 3.163 ( 0.316 -0.166 -0.566) 0.670 3.228 ( -0.282 0.315 -0.273) 0.503 3.242 ( -0.077 -1.006 0.017) 1.010 3.290 ( 0.075 2.303 -0.302) 2.324 3.317 ( -0.438 -0.823 0.124) 0.941 3.324 ( 0.342 0.318 -0.105) 0.479 3.360 ( -0.388 -0.114 1.251) 1.315 3.369 ( 0.654 -0.432 0.425) 0.892 3.380 ( 0.189 -3.138 0.268) 3.155 3.400 ( -0.276 1.728 0.233) 1.766 3.447 ( 0.206 -2.383 0.496) 2.443 3.492 ( -0.174 1.113 0.173) 1.139 3.498 ( -0.291 0.694 1.569) 1.740 3.514 ( 0.031 0.526 0.994) 1.125 3.531 ( -0.780 -0.306 -0.632) 1.050 3.552 ( -0.596 1.119 -0.254) 1.293 3.565 ( -0.039 -0.153 -0.163) 0.227 3.577 ( -0.323 -0.083 0.483) 0.587 3.592 ( -0.030 -0.895 -0.505) 1.028 3.645 ( 0.307 1.907 -0.588) 2.019 3.676 ( -0.264 -0.295 0.091) 0.406 3.720 ( 0.106 4.136 0.482) 4.166 3.735 ( -0.205 0.377 -0.838) 0.941 3.741 ( 0.003 0.651 -0.092) 0.658 3.784 ( 0.364 -2.919 -0.620) 3.006 3.860 ( 0.187 -0.402 -0.423) 0.612 3.866 ( -0.102 -0.483 0.497) 0.701 3.910 ( -0.457 1.401 -1.146) 1.867 3.936 ( 0.352 -0.788 -0.007) 0.863 3.943 ( -0.023 0.659 1.325) 1.480 3.989 ( -0.346 -3.267 0.504) 3.323 4.048 ( 0.241 0.350 1.004) 1.090 4.050 ( 0.452 0.153 1.458) 1.534 4.084 ( 0.530 -0.936 0.182) 1.091 4.086 ( -0.159 -0.976 0.182) 1.006 4.136 ( -0.201 1.144 0.401) 1.228 4.151 ( 0.457 1.718 -0.478) 1.841 4.160 ( 0.099 -0.708 -0.041) 0.716 4.174 ( -0.567 0.190 -0.090) 0.604 4.178 ( 0.135 1.221 -0.104) 1.232 4.212 ( 0.678 -1.030 0.495) 1.329 4.226 ( -0.659 -0.405 0.896) 1.184 4.240 ( 0.302 -1.475 0.118) 1.511 4.282 ( -0.928 0.665 -0.166) 1.154 4.295 ( -0.225 0.082 -0.756) 0.793 4.328 ( -0.460 1.190 -0.043) 1.277 4.353 ( -0.156 0.254 -1.823) 1.847 4.375 ( 0.156 2.190 -0.226) 2.207 4.392 ( -0.078 -0.179 -0.683) 0.710 4.417 ( -0.038 -0.014 -0.949) 0.950 4.429 ( 0.106 -0.937 -0.050) 0.944 4.444 ( -0.276 -0.317 -0.555) 0.696 4.468 ( -0.536 -2.129 1.506) 2.662 4.525 ( -0.242 1.154 0.347) 1.229 4.541 ( -0.919 -0.081 0.389) 1.001 4.582 ( 0.947 0.931 -0.667) 1.486 4.600 ( 0.885 -0.434 -0.579) 1.144 4.633 ( -0.113 2.183 -0.760) 2.314 4.639 ( 0.175 1.314 0.936) 1.622 4.684 ( -0.464 -0.458 0.905) 1.115 4.715 ( -1.627 -2.718 0.181) 3.173 4.770 ( 1.492 -0.242 2.261) 2.720 4.796 ( 1.154 -2.022 0.971) 2.523 4.879 ( -0.240 2.890 -2.607) 3.900 4.914 ( -1.169 -0.107 -2.626) 2.876 5.031 ( 1.142 0.048 1.941) 2.253 5.046 ( -0.104 -0.991 0.248) 1.027 5.128 ( -0.908 0.166 0.013) 0.923 5.132 ( -2.061 0.586 0.513) 2.203 5.239 ( -1.457 -0.082 -1.262) 1.930 5.247 ( -0.265 -0.959 -2.104) 2.327 5.379 ( -2.435 5.842 1.983) 6.633 5.412 ( 0.953 0.341 -1.695) 1.974 5.416 ( 1.238 0.281 -1.563) 2.013 5.480 ( -0.691 -2.149 1.037) 2.484 5.498 ( -1.256 -0.565 2.273) 2.658 5.516 ( -1.040 -0.629 0.474) 1.304 5.576 ( -0.053 0.141 -0.488) 0.511 5.585 ( -0.049 -0.393 -0.848) 0.936 5.601 ( 0.973 0.294 -0.471) 1.120 5.610 ( 1.368 -0.183 -0.056) 1.381 5.689 ( -0.719 1.730 2.637) 3.235 5.739 ( -0.959 -2.201 0.516) 2.456 5.876 ( 0.206 1.147 -0.663) 1.341 5.893 ( 0.021 -0.398 -2.603) 2.633 5.926 ( 0.110 0.659 -0.650) 0.932 5.963 ( 0.872 -2.502 -0.337) 2.671 6.267 ( 1.979 0.900 2.773) 3.523 6.290 ( 0.446 -0.983 2.079) 2.342 12.258 ( -0.005 0.034 -1.826) 1.827 12.263 ( -0.777 -0.329 -2.903) 3.024 12.600 ( -0.042 2.032 3.209) 3.799 12.648 ( -2.036 -2.647 5.979) 6.849 12.919 ( -0.842 6.052 2.756) 6.703 13.048 ( 1.530 -7.000 2.401) 7.557 13.417 ( -0.688 1.454 0.015) 1.608 13.449 ( -1.051 -1.282 0.055) 1.659 13.971 ( 0.205 0.312 0.299) 0.478 13.979 ( 0.197 -0.339 0.284) 0.484 14.305 ( 0.340 0.428 0.752) 0.930 14.316 ( 0.189 -0.451 0.451) 0.665 14.616 ( -0.067 0.551 -0.383) 0.675 14.627 ( -0.114 -0.480 -0.396) 0.632 15.714 ( 0.090 0.735 -0.063) 0.743 15.730 ( 0.017 -0.720 -0.139) 0.734 18.096 ( 0.618 2.645 0.040) 2.716 18.159 ( 0.302 -2.948 0.309) 2.979 18.405 ( -4.458 5.865 -2.811) 7.886 18.467 ( -0.137 -0.985 -5.578) 5.666 36.558 ( 0.171 0.052 0.247) 0.305 36.559 ( 0.143 -0.047 0.208) 0.257 36.803 ( -0.044 0.479 -0.169) 0.510 36.814 ( -0.112 -0.473 -0.286) 0.564 ======================= Grid point 9 (7/28) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( 3.813 5.100 6.487) 9.090 0.514 ( 4.664 4.337 1.940) 6.658 0.709 ( 2.964 0.097 3.929) 4.923 0.719 ( 0.894 3.156 -0.139) 3.283 0.789 ( -1.845 -1.321 -4.150) 4.730 0.802 ( 1.314 -0.169 0.378) 1.377 0.838 ( -0.158 7.268 5.379) 9.044 0.890 ( 0.165 1.846 2.465) 3.084 0.908 ( -0.490 0.982 0.769) 1.341 0.983 ( -1.165 -0.311 -1.016) 1.577 1.012 ( -0.446 -1.734 1.523) 2.351 1.029 ( -0.551 1.373 -0.906) 1.735 1.063 ( -0.158 -3.675 4.055) 5.475 1.086 ( 1.178 -5.849 -2.170) 6.349 1.143 ( 1.002 0.824 1.396) 1.906 1.175 ( 0.622 -2.019 0.825) 2.268 1.198 ( 0.246 -0.742 -0.928) 1.213 1.199 ( 0.078 -0.815 0.633) 1.035 1.383 ( 1.207 0.224 2.767) 3.027 1.398 ( 1.425 -1.185 2.058) 2.769 1.418 ( 0.679 0.634 0.301) 0.977 1.423 ( 0.635 0.180 0.240) 0.702 1.467 ( -0.091 1.253 1.400) 1.881 1.477 ( -0.008 0.350 0.445) 0.566 1.507 ( -1.181 0.983 0.474) 1.607 1.546 ( 0.497 -1.578 0.397) 1.701 1.560 ( 0.567 0.685 1.917) 2.113 1.575 ( -0.290 0.521 1.225) 1.363 1.600 ( 0.070 0.205 0.237) 0.321 1.617 ( -0.220 -1.168 0.844) 1.458 1.650 ( 0.294 0.879 0.886) 1.282 1.664 ( 0.312 0.383 0.383) 0.625 1.669 ( 0.066 0.088 0.336) 0.353 1.682 ( -0.431 -0.294 0.493) 0.718 1.685 ( -0.399 -1.653 0.523) 1.779 1.690 ( -0.239 -1.036 0.451) 1.154 1.705 ( -0.429 0.286 0.232) 0.566 1.721 ( -0.954 -0.706 -0.705) 1.380 1.740 ( -1.316 0.555 0.600) 1.550 1.763 ( -1.226 -1.038 1.522) 2.213 1.807 ( 0.663 1.262 -0.581) 1.540 1.824 ( 0.021 0.262 -0.325) 0.418 1.841 ( -1.135 -0.779 0.616) 1.508 1.844 ( -0.143 -1.687 -0.670) 1.821 1.882 ( -1.191 0.296 -1.663) 2.067 1.915 ( -0.900 -2.513 -2.047) 3.364 1.984 ( -0.014 0.167 -1.692) 1.700 1.995 ( 0.137 -0.522 -2.153) 2.220 2.030 ( 0.359 1.045 -2.156) 2.422 2.041 ( -0.377 0.521 -0.992) 1.182 2.047 ( -0.522 -0.668 0.473) 0.970 2.065 ( 0.109 -0.651 -0.351) 0.747 2.098 ( -0.736 1.578 -2.406) 2.970 2.113 ( -0.905 0.076 -3.452) 3.570 2.143 ( 0.343 1.125 -1.755) 2.113 2.157 ( -0.459 -0.668 -1.390) 1.609 2.249 ( 0.391 1.074 0.200) 1.160 2.254 ( -0.771 1.049 0.046) 1.303 2.266 ( -0.418 -0.668 -0.501) 0.934 2.283 ( 0.156 -1.212 2.157) 2.479 2.355 ( -0.842 1.846 -1.010) 2.266 2.372 ( -0.758 0.217 -2.700) 2.813 2.508 ( 0.017 0.144 0.744) 0.758 2.530 ( 0.241 -0.835 0.872) 1.231 2.591 ( -0.344 -0.685 0.748) 1.071 2.594 ( 0.340 0.147 -0.350) 0.509 2.634 ( -0.041 1.221 -0.600) 1.361 2.658 ( -0.361 -0.981 -1.205) 1.595 2.699 ( 0.552 4.169 -1.966) 4.642 2.771 ( -0.162 1.220 -0.372) 1.285 2.815 ( 0.814 -2.338 -1.066) 2.695 2.832 ( -1.137 -2.352 1.096) 2.833 2.975 ( -0.197 0.813 -1.136) 1.411 2.977 ( -0.645 0.492 -0.739) 1.097 3.093 ( -0.025 0.190 -0.083) 0.209 3.099 ( 0.216 0.101 1.156) 1.180 3.114 ( 0.972 0.575 1.039) 1.535 3.138 ( 0.061 -1.072 0.640) 1.250 3.156 ( 0.014 0.876 -0.776) 1.170 3.171 ( 0.176 -0.979 0.541) 1.133 3.225 ( -0.116 -0.367 0.348) 0.519 3.237 ( -0.223 -1.466 -0.201) 1.496 3.287 ( 0.193 1.455 -0.614) 1.591 3.304 ( -0.371 -0.314 -0.993) 1.105 3.327 ( 0.084 1.099 -0.079) 1.105 3.371 ( -0.635 -1.372 2.190) 2.661 3.384 ( 0.441 -0.627 0.707) 1.043 3.391 ( 0.736 -1.320 0.078) 1.513 3.410 ( 0.871 2.188 0.368) 2.384 3.449 ( -0.208 -0.744 -0.099) 0.778 3.475 ( -1.070 1.274 -0.402) 1.712 3.503 ( -0.662 1.104 -0.884) 1.562 3.518 ( 0.145 -1.160 0.580) 1.305 3.526 ( -0.369 -0.074 1.145) 1.205 3.546 ( -0.165 -0.380 0.200) 0.460 3.560 ( -0.389 -1.569 0.025) 1.617 3.584 ( 0.418 0.368 0.629) 0.839 3.596 ( 0.357 -0.482 0.843) 1.035 3.643 ( 0.178 1.209 -0.741) 1.429 3.670 ( -0.314 -1.390 -0.206) 1.440 3.714 ( 0.180 1.580 -1.835) 2.428 3.733 ( 0.010 3.814 0.994) 3.942 3.745 ( 0.236 1.960 0.098) 1.976 3.788 ( 0.394 -2.828 -0.110) 2.858 3.861 ( 0.253 -0.283 -0.197) 0.427 3.871 ( -0.254 0.504 0.871) 1.038 3.895 ( -0.158 0.330 -0.396) 0.539 3.937 ( 0.124 -2.062 -0.145) 2.071 3.957 ( 0.094 0.147 1.070) 1.084 3.985 ( -0.357 -2.490 -0.236) 2.526 4.054 ( -0.258 0.860 0.173) 0.915 4.065 ( 0.029 -0.314 0.246) 0.400 4.096 ( 0.504 -0.076 1.233) 1.334 4.102 ( 0.534 -0.798 1.283) 1.603 4.135 ( -0.356 1.117 -0.041) 1.173 4.151 ( 0.143 1.017 -0.113) 1.033 4.155 ( -0.141 -0.566 -0.825) 1.010 4.169 ( -0.372 0.903 0.362) 1.042 4.177 ( 0.160 0.447 -0.692) 0.839 4.208 ( -0.954 -1.308 0.372) 1.661 4.241 ( -0.212 -0.859 0.351) 0.951 4.250 ( 1.057 -1.320 0.797) 1.870 4.271 ( 0.092 0.248 -0.204) 0.334 4.281 ( -0.213 -0.503 -0.651) 0.850 4.320 ( -0.407 1.825 -0.290) 1.893 4.340 ( -0.088 0.527 -0.438) 0.691 4.376 ( 0.319 1.728 -0.275) 1.778 4.384 ( 0.121 0.310 -0.499) 0.600 4.413 ( -0.155 0.150 -0.041) 0.219 4.424 ( 0.055 -0.332 -0.788) 0.857 4.438 ( 0.311 0.552 -0.290) 0.697 4.478 ( 0.155 -2.792 0.945) 2.951 4.534 ( 0.592 0.421 0.726) 1.027 4.541 ( -0.201 0.239 1.362) 1.397 4.582 ( 0.060 0.960 -1.122) 1.478 4.602 ( -0.136 -0.472 -0.188) 0.525 4.617 ( -0.708 2.070 -0.533) 2.252 4.655 ( 1.098 -1.255 -0.329) 1.700 4.698 ( 0.053 -0.257 1.776) 1.795 4.704 ( -0.201 -0.941 0.916) 1.328 4.803 ( -0.544 0.435 -0.275) 0.749 4.815 ( 0.700 -1.179 1.383) 1.947 4.861 ( -0.243 1.105 -1.645) 1.996 4.881 ( 0.684 -0.438 -0.961) 1.258 5.036 ( -0.606 0.663 0.099) 0.903 5.055 ( 0.499 -1.257 -0.162) 1.362 5.111 ( -1.335 0.841 0.880) 1.807 5.115 ( -0.943 0.224 0.774) 1.241 5.206 ( -0.940 0.121 -0.892) 1.302 5.218 ( -0.345 -0.709 -2.335) 2.464 5.367 ( -0.965 4.446 1.067) 4.673 5.407 ( 0.537 0.569 -1.373) 1.581 5.418 ( 0.877 -0.415 -1.551) 1.830 5.458 ( -2.097 -3.401 0.715) 4.058 5.508 ( -0.889 0.972 1.055) 1.688 5.520 ( -0.153 -0.285 1.940) 1.967 5.576 ( 0.930 0.241 -1.073) 1.441 5.584 ( 0.812 -0.195 -0.418) 0.934 5.607 ( 0.434 1.736 -0.695) 1.920 5.629 ( 0.845 0.369 0.283) 0.964 5.702 ( -0.438 -0.813 1.551) 1.805 5.726 ( -1.291 -2.106 0.798) 2.596 5.856 ( -0.598 0.307 -2.301) 2.397 5.860 ( -0.336 -0.110 -2.467) 2.492 5.919 ( -0.103 2.373 -0.009) 2.375 5.975 ( 0.158 -2.477 0.590) 2.551 6.317 ( 0.507 0.554 1.549) 1.721 6.330 ( 1.602 -0.624 1.960) 2.607 12.223 ( -0.556 0.586 -2.014) 2.170 12.241 ( 0.019 -1.007 -1.379) 1.707 12.635 ( 0.444 1.471 2.343) 2.801 12.667 ( -1.170 -1.412 2.995) 3.511 12.947 ( 0.058 5.337 2.683) 5.974 13.069 ( -0.936 -5.843 1.904) 6.216 13.403 ( -0.670 1.148 -0.440) 1.401 13.427 ( -1.106 -0.888 -0.442) 1.486 13.978 ( 0.178 0.307 0.265) 0.443 13.985 ( 0.174 -0.332 0.261) 0.457 14.320 ( 0.355 0.264 0.714) 0.840 14.326 ( 0.283 -0.251 0.504) 0.630 14.610 ( -0.031 0.476 -0.439) 0.648 14.621 ( -0.095 -0.456 -0.424) 0.630 15.715 ( 0.124 0.566 -0.042) 0.580 15.728 ( -0.011 -0.567 -0.162) 0.590 18.107 ( 0.528 2.592 -0.029) 2.645 18.166 ( 0.211 -2.595 0.072) 2.605 18.350 ( -0.245 4.080 -1.292) 4.286 18.419 ( -0.380 -2.227 -2.417) 3.308 36.564 ( 0.161 0.018 0.255) 0.303 36.564 ( 0.139 0.003 0.234) 0.272 36.800 ( -0.036 0.380 -0.207) 0.435 36.809 ( -0.098 -0.384 -0.288) 0.490 ======================= Grid point 10 (8/28) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( 0.000 5.129 -0.000) 5.129 0.592 ( 0.000 4.895 0.000) 4.895 0.708 ( 0.000 -2.874 0.000) 2.874 0.716 ( -0.000 -0.572 0.000) 0.572 0.792 ( 0.000 0.094 0.000) 0.094 0.813 ( 0.000 0.054 -0.000) 0.054 0.842 ( 0.000 10.028 -0.000) 10.028 0.894 ( -0.000 0.351 0.000) 0.351 0.911 ( -0.000 -0.859 0.000) 0.859 0.977 ( 0.000 1.000 -0.000) 1.000 0.980 ( -0.000 2.639 0.000) 2.639 1.031 ( 0.000 1.232 0.000) 1.232 1.093 ( 0.000 -6.783 0.000) 6.783 1.125 ( 0.000 -5.784 -0.000) 5.784 1.167 ( 0.000 0.535 0.000) 0.535 1.183 ( 0.000 -0.720 -0.000) 0.720 1.193 ( 0.000 0.136 0.000) 0.136 1.201 ( 0.000 -1.499 -0.000) 1.499 1.406 ( 0.000 0.258 0.000) 0.258 1.416 ( 0.000 -0.878 0.000) 0.878 1.440 ( 0.000 0.336 -0.000) 0.336 1.443 ( 0.000 0.093 0.000) 0.093 1.465 ( -0.000 0.584 -0.000) 0.584 1.475 ( 0.000 -0.119 0.000) 0.119 1.500 ( 0.000 1.951 0.000) 1.951 1.550 ( 0.000 -1.959 -0.000) 1.959 1.568 ( 0.000 2.139 0.000) 2.139 1.579 ( 0.000 1.860 0.000) 1.860 1.600 ( 0.000 -1.146 0.000) 1.146 1.628 ( 0.000 -1.560 0.000) 1.560 1.661 ( 0.000 0.267 -0.000) 0.267 1.669 ( 0.000 0.029 -0.000) 0.029 1.671 ( 0.000 -0.062 0.000) 0.062 1.679 ( 0.000 -0.148 0.000) 0.148 1.697 ( -0.000 -0.242 0.000) 0.242 1.706 ( -0.000 -0.416 -0.000) 0.416 1.714 ( -0.628 -0.631 -1.615) 1.844 1.714 ( 0.628 -0.620 1.615) 1.840 1.733 ( 0.000 0.442 0.000) 0.442 1.761 ( 0.000 -2.382 -0.000) 2.382 1.783 ( 0.000 1.166 0.000) 1.166 1.811 ( 0.000 -1.762 0.000) 1.762 1.821 ( 0.000 0.941 -0.000) 0.941 1.836 ( 0.000 1.546 -0.000) 1.546 1.851 ( -0.000 -1.435 -0.000) 1.435 1.896 ( 0.000 -3.388 0.000) 3.388 1.974 ( 0.000 -0.363 0.000) 0.363 1.977 ( 0.000 -0.650 -0.000) 0.650 2.038 ( 0.000 1.711 0.000) 1.711 2.044 ( 0.000 0.385 0.000) 0.385 2.053 ( 0.000 1.811 0.000) 1.811 2.057 ( 0.000 -1.174 0.000) 1.174 2.061 ( 0.000 0.414 -0.000) 0.414 2.075 ( 0.000 -0.636 0.000) 0.636 2.144 ( 0.000 1.165 -0.000) 1.165 2.145 ( -0.000 -0.383 0.000) 0.383 2.241 ( 0.000 0.615 0.000) 0.615 2.251 ( 0.000 -1.070 0.000) 1.070 2.269 ( 0.000 1.811 0.000) 1.811 2.302 ( 0.000 -1.153 -0.000) 1.153 2.339 ( 0.000 1.426 -0.000) 1.426 2.346 ( 0.000 0.621 0.000) 0.621 2.516 ( 0.000 0.340 0.000) 0.340 2.537 ( 0.000 -0.138 0.000) 0.138 2.593 ( 0.000 -0.104 -0.000) 0.104 2.597 ( -0.000 -2.060 0.000) 2.060 2.631 ( 0.000 0.779 0.000) 0.779 2.645 ( 0.000 -0.382 -0.000) 0.382 2.693 ( 0.000 4.927 0.000) 4.927 2.767 ( 0.000 1.755 0.000) 1.755 2.817 ( 0.000 -3.833 -0.000) 3.833 2.825 ( -0.000 -1.641 0.000) 1.641 2.968 ( 0.000 0.623 -0.000) 0.623 2.968 ( -0.000 0.756 0.000) 0.756 3.091 ( 0.000 0.459 0.000) 0.459 3.108 ( 0.000 -0.772 0.000) 0.772 3.136 ( 0.000 0.227 0.000) 0.227 3.140 ( -0.000 0.482 0.000) 0.482 3.149 ( 0.000 1.078 -0.000) 1.078 3.174 ( 0.000 -1.681 0.000) 1.681 3.228 ( 0.000 -1.122 -0.000) 1.122 3.233 ( 0.000 -0.974 0.000) 0.974 3.286 ( 0.000 0.724 0.000) 0.724 3.293 ( 0.000 0.091 0.000) 0.091 3.327 ( 0.000 1.513 0.000) 1.513 3.378 ( 0.000 -2.250 0.000) 2.250 3.396 ( 0.000 -0.324 -0.000) 0.324 3.398 ( 0.000 -0.377 0.000) 0.377 3.430 ( 0.000 1.805 0.000) 1.805 3.435 ( -0.000 1.684 -0.000) 1.684 3.463 ( 0.000 -0.345 0.000) 0.345 3.490 ( 0.000 0.288 0.000) 0.288 3.521 ( 0.000 -1.095 0.000) 1.095 3.529 ( 0.000 0.766 0.000) 0.766 3.548 ( 0.000 -0.912 0.000) 0.912 3.556 ( 0.000 -2.337 0.000) 2.337 3.594 ( 0.000 0.682 0.000) 0.682 3.607 ( 0.000 -0.546 0.000) 0.546 3.638 ( 0.000 0.416 0.000) 0.416 3.665 ( 0.000 -2.397 -0.000) 2.397 3.706 ( 0.000 2.998 0.000) 2.998 3.740 ( 0.000 3.882 -0.000) 3.882 3.748 ( 0.000 2.274 0.000) 2.274 3.791 ( 0.000 -2.460 0.000) 2.460 3.862 ( 0.000 -0.379 0.000) 0.379 3.873 ( 0.000 1.480 0.000) 1.480 3.894 ( 0.000 -0.783 0.000) 0.783 3.938 ( 0.000 -2.367 0.000) 2.367 3.967 ( 0.000 -0.676 0.000) 0.676 3.976 ( 0.000 -1.799 0.000) 1.799 4.051 ( 0.000 1.005 0.000) 1.005 4.065 ( 0.000 -0.615 0.000) 0.615 4.113 ( 0.000 0.609 0.000) 0.609 4.118 ( 0.000 -0.418 -0.000) 0.418 4.126 ( 0.000 0.791 -0.000) 0.791 4.145 ( 0.000 -0.749 -0.000) 0.749 4.158 ( 0.000 1.612 0.000) 1.612 4.160 ( -0.000 0.797 -0.000) 0.797 4.177 ( 0.000 -0.280 -0.000) 0.280 4.200 ( 0.000 -1.948 -0.000) 1.948 4.239 ( 0.000 -0.043 0.000) 0.043 4.264 ( 0.000 -1.933 0.000) 1.933 4.273 ( 0.000 0.230 0.000) 0.230 4.279 ( 0.000 -0.253 0.000) 0.253 4.313 ( -0.000 1.979 0.000) 1.979 4.337 ( 0.000 0.032 0.000) 0.032 4.378 ( 0.000 1.772 0.000) 1.772 4.383 ( 0.000 0.447 -0.000) 0.447 4.412 ( 0.000 0.580 0.000) 0.580 4.419 ( 0.000 -0.008 -0.000) 0.008 4.443 ( 0.000 0.476 0.000) 0.476 4.486 ( 0.000 -3.261 0.000) 3.261 4.550 ( 0.000 0.750 0.000) 0.750 4.551 ( -0.000 0.242 0.000) 0.242 4.569 ( 0.000 0.842 0.000) 0.842 4.592 ( 0.000 -0.467 -0.000) 0.467 4.610 ( 0.000 1.845 0.000) 1.845 4.663 ( 0.000 -2.750 0.000) 2.750 4.705 ( 0.000 0.591 0.000) 0.591 4.721 ( 0.000 -0.896 0.000) 0.896 4.783 ( 0.000 1.783 0.000) 1.783 4.829 ( 0.000 -2.371 0.000) 2.371 4.846 ( 0.000 2.151 0.000) 2.151 4.891 ( 0.000 -1.657 0.000) 1.657 5.032 ( 0.000 1.146 0.000) 1.146 5.058 ( 0.000 -1.259 0.000) 1.259 5.103 ( 0.000 0.914 0.000) 0.914 5.112 ( 0.000 0.158 0.000) 0.158 5.195 ( 0.000 -0.211 0.000) 0.211 5.197 ( 0.000 -0.300 -0.000) 0.300 5.365 ( 0.000 3.735 0.000) 3.735 5.404 ( 0.000 0.568 0.000) 0.568 5.416 ( 0.000 -0.671 0.000) 0.671 5.442 ( 0.000 -2.868 0.000) 2.868 5.504 ( 0.000 1.436 0.000) 1.436 5.529 ( 0.000 -0.999 0.000) 0.999 5.579 ( 0.000 0.660 0.000) 0.660 5.591 ( 0.000 -0.372 0.000) 0.372 5.607 ( 0.000 2.992 0.000) 2.992 5.639 ( 0.000 0.742 0.000) 0.742 5.710 ( 0.000 -1.917 0.000) 1.917 5.715 ( -0.000 -2.627 0.000) 2.627 5.834 ( 0.000 0.446 0.000) 0.446 5.842 ( 0.000 -0.342 0.000) 0.342 5.920 ( 0.000 2.844 0.000) 2.844 5.979 ( 0.000 -2.454 0.000) 2.454 6.329 ( 0.000 1.108 0.000) 1.108 6.355 ( 0.000 -1.156 0.000) 1.156 12.208 ( 0.000 0.932 0.000) 0.932 12.233 ( 0.000 -1.384 0.000) 1.384 12.653 ( 0.000 1.247 0.000) 1.247 12.672 ( 0.000 -0.525 0.000) 0.525 12.963 ( 0.000 4.432 0.000) 4.432 13.070 ( 0.000 -5.137 0.000) 5.137 13.393 ( 0.000 1.009 0.000) 1.009 13.413 ( 0.000 -0.705 0.000) 0.705 13.981 ( 0.000 0.292 0.000) 0.292 13.988 ( 0.000 -0.335 0.000) 0.335 14.327 ( 0.000 0.201 0.000) 0.201 14.331 ( 0.000 -0.184 0.000) 0.184 14.607 ( 0.000 0.457 0.000) 0.457 14.618 ( 0.000 -0.441 0.000) 0.441 15.716 ( 0.000 0.471 0.000) 0.471 15.727 ( 0.000 -0.483 0.000) 0.483 18.111 ( 0.000 2.523 0.000) 2.523 18.168 ( 0.000 -2.469 0.000) 2.469 18.345 ( 0.000 2.973 0.000) 2.973 18.404 ( 0.000 -2.292 0.000) 2.292 36.567 ( 0.000 0.028 0.000) 0.028 36.567 ( 0.000 -0.003 0.000) 0.003 36.799 ( 0.000 0.336 0.000) 0.336 36.807 ( 0.000 -0.340 0.000) 0.340 ======================= Grid point 21 (9/28) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.327 ( -0.149 0.000 13.202) 13.203 0.392 ( -6.231 0.000 15.643) 16.839 0.619 ( 0.408 0.000 21.282) 21.286 0.705 ( -0.034 0.000 3.465) 3.465 0.742 ( -1.024 0.000 3.575) 3.718 0.788 ( 0.831 0.000 -2.746) 2.869 0.826 ( -1.114 0.000 -5.168) 5.286 0.833 ( 2.793 0.000 -3.463) 4.449 0.945 ( -3.498 0.000 -2.525) 4.314 1.019 ( 0.487 0.000 -0.010) 0.487 1.031 ( 1.725 0.000 3.618) 4.008 1.051 ( 1.081 0.000 0.401) 1.153 1.068 ( -0.804 0.000 1.112) 1.372 1.110 ( 2.140 0.000 -6.327) 6.679 1.110 ( -0.327 0.000 -0.675) 0.750 1.179 ( 1.806 0.000 0.137) 1.811 1.179 ( 2.018 0.000 -0.337) 2.046 1.193 ( -0.211 0.000 -1.105) 1.125 1.357 ( 0.545 0.000 1.771) 1.853 1.365 ( -0.098 0.000 1.535) 1.538 1.400 ( 0.803 0.000 2.214) 2.355 1.420 ( -0.574 0.000 1.554) 1.656 1.447 ( 0.734 0.000 0.405) 0.838 1.459 ( -0.126 0.000 0.102) 0.163 1.515 ( 0.525 0.000 0.622) 0.814 1.523 ( 2.219 0.000 3.560) 4.195 1.585 ( -0.818 0.000 1.250) 1.494 1.599 ( -2.682 0.000 -0.150) 2.687 1.608 ( -0.010 0.000 1.356) 1.356 1.621 ( 0.420 0.000 0.314) 0.525 1.638 ( -0.178 0.000 1.698) 1.707 1.642 ( -0.347 0.000 0.417) 0.542 1.678 ( 0.892 0.000 -2.145) 2.323 1.687 ( 1.013 0.000 1.852) 2.111 1.712 ( 1.038 0.000 1.438) 1.774 1.716 ( -0.370 0.000 -0.092) 0.382 1.728 ( -0.158 0.000 -0.727) 0.744 1.763 ( -0.090 0.000 -0.302) 0.315 1.765 ( 0.694 0.000 -0.311) 0.760 1.786 ( -1.044 0.000 1.073) 1.497 1.797 ( -0.700 0.000 -0.740) 1.018 1.834 ( 0.361 0.000 -0.067) 0.367 1.845 ( 0.746 0.000 0.611) 0.964 1.880 ( -0.679 0.000 0.177) 0.701 1.919 ( -0.186 0.000 -0.542) 0.573 1.952 ( -0.210 0.000 -2.201) 2.211 1.976 ( 0.291 0.000 -2.081) 2.101 1.990 ( -0.495 0.000 -1.232) 1.328 2.005 ( 0.613 0.000 -1.455) 1.579 2.028 ( -1.163 0.000 -1.469) 1.874 2.052 ( 0.256 0.000 -2.073) 2.089 2.089 ( -0.351 0.000 1.114) 1.168 2.103 ( -0.340 0.000 -1.463) 1.502 2.118 ( -0.249 0.000 0.195) 0.316 2.177 ( -2.785 0.000 -2.179) 3.536 2.204 ( -0.305 0.000 -1.762) 1.788 2.223 ( 0.002 0.000 1.595) 1.595 2.250 ( -0.571 0.000 -0.929) 1.090 2.286 ( 0.673 0.000 1.422) 1.574 2.310 ( -0.446 0.000 -0.992) 1.088 2.350 ( -0.581 0.000 0.952) 1.115 2.384 ( 0.306 0.000 -5.379) 5.388 2.497 ( 1.510 0.000 -0.828) 1.722 2.527 ( 0.212 0.000 -1.248) 1.266 2.549 ( -0.840 0.000 1.375) 1.611 2.613 ( -0.575 0.000 -1.727) 1.820 2.643 ( -0.213 0.000 -1.060) 1.081 2.646 ( -1.206 0.000 0.514) 1.311 2.723 ( -1.000 0.000 0.198) 1.020 2.747 ( -0.602 0.000 0.624) 0.867 2.825 ( 0.077 0.000 0.523) 0.528 2.852 ( 0.855 0.000 -1.939) 2.119 2.969 ( -0.390 0.000 -0.733) 0.830 3.002 ( -0.910 0.000 -0.651) 1.118 3.084 ( 0.670 0.000 -0.436) 0.800 3.088 ( -0.117 0.000 1.766) 1.770 3.098 ( 0.005 0.000 0.287) 0.287 3.141 ( -0.093 0.000 -0.255) 0.271 3.146 ( 1.375 0.000 -0.088) 1.377 3.162 ( -0.200 0.000 0.368) 0.419 3.236 ( -0.616 0.000 0.079) 0.621 3.262 ( 0.101 0.000 0.512) 0.521 3.277 ( -0.338 0.000 -1.732) 1.765 3.317 ( 1.235 0.000 0.026) 1.235 3.318 ( 0.623 0.000 -2.175) 2.263 3.349 ( -0.824 0.000 1.183) 1.442 3.384 ( 0.062 0.000 1.681) 1.682 3.404 ( 0.366 0.000 0.338) 0.498 3.422 ( 1.692 0.000 -1.960) 2.589 3.448 ( -0.407 0.000 -1.358) 1.418 3.469 ( -0.393 0.000 0.021) 0.393 3.481 ( 1.937 0.000 0.844) 2.113 3.505 ( -0.589 0.000 0.565) 0.816 3.546 ( 0.036 0.000 1.257) 1.257 3.557 ( 0.303 0.000 -0.228) 0.379 3.593 ( 0.325 0.000 -0.745) 0.812 3.599 ( 0.261 0.000 0.391) 0.470 3.602 ( -0.557 0.000 2.252) 2.320 3.612 ( -1.691 0.000 -0.471) 1.755 3.649 ( 0.906 0.000 -0.837) 1.234 3.706 ( -1.018 0.000 2.626) 2.817 3.723 ( -1.383 0.000 -1.432) 1.990 3.750 ( -0.572 0.000 0.872) 1.043 3.784 ( 0.324 0.000 -2.332) 2.354 3.847 ( 0.744 0.000 -0.477) 0.884 3.870 ( 0.887 0.000 -1.168) 1.466 3.906 ( -0.198 0.000 1.799) 1.810 3.915 ( -0.120 0.000 0.027) 0.123 3.948 ( 0.782 0.000 -0.386) 0.872 4.027 ( -0.374 0.000 -0.470) 0.600 4.049 ( 0.515 0.000 -0.745) 0.905 4.056 ( 0.332 0.000 0.717) 0.790 4.083 ( 0.506 0.000 0.430) 0.664 4.103 ( 0.780 0.000 0.468) 0.910 4.140 ( -0.421 0.000 2.158) 2.199 4.144 ( -0.470 0.000 0.911) 1.025 4.153 ( 0.072 0.000 -1.104) 1.107 4.157 ( 0.031 0.000 -0.547) 0.548 4.179 ( 0.041 0.000 -0.499) 0.501 4.225 ( 1.327 0.000 1.280) 1.844 4.247 ( 0.405 0.000 0.399) 0.568 4.249 ( 0.806 0.000 0.582) 0.995 4.278 ( -0.425 0.000 0.704) 0.822 4.287 ( -0.418 0.000 -0.788) 0.892 4.303 ( -0.456 0.000 0.440) 0.634 4.349 ( -0.834 0.000 1.263) 1.514 4.362 ( -2.444 0.000 -0.301) 2.463 4.391 ( -0.272 0.000 -1.624) 1.647 4.414 ( 0.110 0.000 -0.050) 0.121 4.450 ( -0.674 0.000 -1.050) 1.248 4.459 ( -0.378 0.000 -2.062) 2.097 4.491 ( 0.844 0.000 -1.281) 1.534 4.523 ( 0.723 0.000 0.858) 1.122 4.558 ( -0.599 0.000 0.230) 0.642 4.571 ( -0.133 0.000 1.527) 1.533 4.575 ( -0.825 0.000 -0.093) 0.830 4.609 ( 1.052 0.000 0.477) 1.155 4.653 ( -1.497 0.000 2.393) 2.823 4.735 ( -0.738 0.000 0.595) 0.947 4.745 ( -0.433 0.000 0.315) 0.536 4.818 ( 1.645 0.000 1.319) 2.108 4.821 ( -0.127 0.000 -1.646) 1.651 4.887 ( -2.424 0.000 -0.009) 2.424 4.889 ( -1.730 0.000 -2.855) 3.338 5.040 ( 2.681 0.000 0.218) 2.690 5.051 ( 1.269 0.000 1.148) 1.711 5.099 ( 0.319 0.000 2.713) 2.731 5.130 ( -0.218 0.000 -0.554) 0.596 5.207 ( 1.183 0.000 -4.074) 4.243 5.242 ( -0.354 0.000 -2.205) 2.233 5.375 ( -1.229 0.000 0.271) 1.259 5.394 ( -0.651 0.000 -0.939) 1.143 5.425 ( -2.377 0.000 2.709) 3.603 5.475 ( 1.994 0.000 1.183) 2.318 5.535 ( 1.375 0.000 -0.754) 1.568 5.540 ( 0.026 0.000 0.031) 0.040 5.564 ( -1.062 0.000 -1.456) 1.802 5.578 ( 0.147 0.000 -0.834) 0.847 5.593 ( 1.105 0.000 0.331) 1.153 5.601 ( -0.529 0.000 -0.422) 0.677 5.739 ( 1.478 0.000 2.146) 2.606 5.768 ( -0.168 0.000 -0.069) 0.181 5.848 ( -0.585 0.000 -1.008) 1.166 5.856 ( -1.260 0.000 -1.662) 2.086 5.928 ( 4.034 0.000 -0.911) 4.136 5.935 ( -1.154 0.000 -0.537) 1.273 6.263 ( 1.071 0.000 3.350) 3.517 6.312 ( 0.012 0.000 1.193) 1.193 12.239 ( 0.299 0.000 -1.711) 1.737 12.251 ( -1.295 0.000 -2.869) 3.148 12.631 ( -0.243 0.000 5.742) 5.747 12.844 ( 0.235 0.000 5.445) 5.450 12.889 ( -3.710 0.000 -4.236) 5.631 13.038 ( 13.321 0.000 -2.946) 13.643 13.438 ( -1.276 0.000 1.778) 2.189 13.470 ( -0.270 0.000 -0.210) 0.342 13.968 ( 0.083 0.000 0.361) 0.370 13.980 ( 0.167 0.000 0.009) 0.167 14.319 ( 0.191 0.000 0.433) 0.474 14.319 ( 0.181 0.000 0.446) 0.482 14.610 ( -0.294 0.000 -0.076) 0.304 14.628 ( -0.046 0.000 -0.648) 0.650 15.706 ( -0.128 0.000 0.335) 0.359 15.731 ( 0.169 0.000 -0.598) 0.621 18.066 ( -0.386 0.000 0.492) 0.625 18.133 ( 1.538 0.000 -2.859) 3.247 18.329 ( -1.800 0.000 4.199) 4.569 18.515 ( -8.277 0.000 -3.719) 9.074 36.559 ( 0.062 0.000 0.337) 0.343 36.561 ( 0.059 0.000 0.246) 0.253 36.802 ( -0.192 0.000 -0.065) 0.202 36.816 ( -0.024 0.000 -0.521) 0.522 ======================= Grid point 22 (10/28) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( 2.302 0.000 10.685) 10.930 0.483 ( -1.225 0.000 12.127) 12.189 0.682 ( -0.203 0.000 -1.615) 1.628 0.698 ( -0.854 0.000 -2.119) 2.285 0.744 ( -2.115 0.000 0.609) 2.201 0.808 ( 0.377 0.000 1.889) 1.926 0.817 ( 2.311 0.000 -3.990) 4.610 0.857 ( 2.824 0.000 2.171) 3.562 0.928 ( -2.251 0.000 7.426) 7.760 0.970 ( -1.594 0.000 -3.638) 3.972 1.034 ( -2.798 0.000 -0.352) 2.820 1.056 ( -0.730 0.000 -1.177) 1.385 1.102 ( 2.834 0.000 -1.622) 3.265 1.119 ( 2.305 0.000 3.777) 4.425 1.133 ( 0.925 0.000 1.490) 1.754 1.174 ( 0.199 0.000 -2.007) 2.017 1.199 ( 1.820 0.000 -2.213) 2.866 1.214 ( 1.225 0.000 -1.330) 1.808 1.382 ( 0.909 0.000 0.351) 0.975 1.396 ( 1.677 0.000 0.982) 1.943 1.424 ( -0.804 0.000 1.135) 1.391 1.441 ( 0.568 0.000 2.944) 2.998 1.461 ( 0.477 0.000 -0.156) 0.502 1.468 ( 0.531 0.000 1.091) 1.213 1.535 ( -1.272 0.000 0.284) 1.304 1.554 ( -1.184 0.000 0.945) 1.515 1.568 ( -0.980 0.000 1.037) 1.427 1.585 ( 0.259 0.000 0.673) 0.721 1.625 ( -0.013 0.000 1.893) 1.893 1.640 ( 1.013 0.000 1.255) 1.613 1.644 ( -0.453 0.000 0.740) 0.868 1.658 ( -0.213 0.000 -1.940) 1.951 1.675 ( 0.748 0.000 2.544) 2.652 1.705 ( -0.662 0.000 -0.674) 0.945 1.707 ( -0.454 0.000 -0.882) 0.992 1.719 ( 0.319 0.000 0.633) 0.708 1.728 ( 0.313 0.000 0.176) 0.359 1.753 ( -1.259 0.000 1.331) 1.832 1.761 ( -0.102 0.000 -1.852) 1.855 1.776 ( -0.902 0.000 1.373) 1.643 1.791 ( -0.050 0.000 1.242) 1.243 1.811 ( -1.360 0.000 -3.388) 3.651 1.843 ( -1.447 0.000 -1.037) 1.780 1.845 ( -0.923 0.000 -1.629) 1.872 1.906 ( -0.419 0.000 -0.870) 0.965 1.931 ( 0.629 0.000 -1.682) 1.795 1.964 ( 0.200 0.000 -2.424) 2.433 1.975 ( 0.793 0.000 -0.306) 0.850 1.993 ( -0.322 0.000 -1.042) 1.091 2.009 ( 0.510 0.000 -0.251) 0.568 2.051 ( 1.021 0.000 0.396) 1.095 2.070 ( -0.746 0.000 -3.269) 3.353 2.102 ( 0.523 0.000 0.600) 0.796 2.110 ( -3.140 0.000 0.355) 3.160 2.116 ( -1.216 0.000 2.685) 2.948 2.175 ( 0.254 0.000 -2.877) 2.888 2.232 ( -1.133 0.000 0.209) 1.152 2.246 ( 0.224 0.000 1.859) 1.872 2.290 ( -0.578 0.000 -0.685) 0.896 2.312 ( 0.326 0.000 0.121) 0.348 2.337 ( -1.204 0.000 -0.307) 1.242 2.340 ( 0.019 0.000 -1.780) 1.780 2.515 ( 1.401 0.000 -1.002) 1.722 2.523 ( 0.411 0.000 -0.917) 1.005 2.555 ( -0.659 0.000 2.212) 2.308 2.605 ( 0.443 0.000 0.132) 0.463 2.629 ( 0.038 0.000 -1.325) 1.325 2.638 ( 0.516 0.000 -0.810) 0.961 2.706 ( -1.742 0.000 1.419) 2.246 2.744 ( -0.918 0.000 1.225) 1.530 2.827 ( 0.488 0.000 -0.925) 1.046 2.850 ( 0.973 0.000 -1.299) 1.623 2.964 ( -0.368 0.000 0.647) 0.744 2.981 ( -0.954 0.000 -0.193) 0.974 3.082 ( 0.160 0.000 -1.161) 1.172 3.093 ( 1.038 0.000 -0.750) 1.281 3.122 ( 0.019 0.000 2.444) 2.444 3.134 ( -0.401 0.000 -0.308) 0.505 3.158 ( -0.211 0.000 -0.149) 0.258 3.167 ( 1.037 0.000 -0.146) 1.047 3.238 ( 0.334 0.000 0.510) 0.609 3.257 ( 0.321 0.000 -0.992) 1.042 3.276 ( -0.066 0.000 1.113) 1.115 3.305 ( -0.865 0.000 -2.145) 2.313 3.312 ( 0.618 0.000 -1.233) 1.379 3.360 ( 0.274 0.000 1.638) 1.661 3.397 ( -0.005 0.000 0.944) 0.944 3.405 ( -0.102 0.000 0.163) 0.192 3.429 ( -0.241 0.000 -1.328) 1.349 3.430 ( 1.172 0.000 -1.675) 2.044 3.442 ( -1.338 0.000 -1.167) 1.775 3.509 ( 0.578 0.000 0.634) 0.858 3.509 ( -0.397 0.000 1.356) 1.413 3.557 ( -0.281 0.000 -0.078) 0.291 3.565 ( 0.132 0.000 2.054) 2.058 3.583 ( 0.416 0.000 -1.658) 1.709 3.589 ( -0.765 0.000 0.477) 0.902 3.618 ( 0.488 0.000 1.187) 1.283 3.622 ( -0.051 0.000 0.566) 0.568 3.651 ( 0.822 0.000 -1.088) 1.364 3.688 ( -0.756 0.000 -0.905) 1.179 3.707 ( -1.117 0.000 1.383) 1.778 3.755 ( -0.532 0.000 1.761) 1.840 3.768 ( 0.354 0.000 -1.887) 1.920 3.853 ( 0.169 0.000 0.291) 0.337 3.875 ( 1.230 0.000 -1.620) 2.034 3.912 ( 0.031 0.000 -0.461) 0.462 3.932 ( 0.281 0.000 2.578) 2.594 3.961 ( 1.133 0.000 -0.204) 1.151 4.013 ( -0.336 0.000 -1.334) 1.375 4.039 ( 0.114 0.000 -1.370) 1.374 4.063 ( 0.283 0.000 -0.271) 0.392 4.091 ( -0.008 0.000 0.247) 0.247 4.123 ( 0.785 0.000 0.473) 0.916 4.140 ( -0.487 0.000 0.329) 0.588 4.147 ( -0.297 0.000 -0.407) 0.504 4.149 ( -0.109 0.000 0.011) 0.110 4.159 ( -0.447 0.000 1.815) 1.869 4.182 ( 0.147 0.000 0.539) 0.559 4.232 ( -0.374 0.000 -2.158) 2.190 4.259 ( 1.225 0.000 0.581) 1.355 4.265 ( -0.422 0.000 -1.045) 1.127 4.271 ( 0.079 0.000 0.745) 0.749 4.278 ( -0.156 0.000 0.202) 0.255 4.317 ( 0.394 0.000 1.492) 1.543 4.318 ( -1.930 0.000 0.236) 1.944 4.364 ( 0.028 0.000 2.619) 2.619 4.378 ( -0.294 0.000 -0.495) 0.576 4.403 ( -0.579 0.000 -1.338) 1.458 4.428 ( -0.407 0.000 -1.610) 1.661 4.436 ( -0.158 0.000 0.504) 0.528 4.496 ( 1.184 0.000 -0.804) 1.431 4.548 ( 1.071 0.000 0.860) 1.373 4.560 ( -0.236 0.000 0.891) 0.922 4.566 ( -0.134 0.000 -0.102) 0.169 4.570 ( -0.502 0.000 -0.576) 0.763 4.642 ( -1.796 0.000 0.162) 1.803 4.645 ( 1.357 0.000 2.094) 2.495 4.729 ( -0.534 0.000 0.342) 0.634 4.745 ( -0.567 0.000 1.736) 1.826 4.795 ( -1.081 0.000 -0.784) 1.335 4.840 ( -1.266 0.000 -1.234) 1.768 4.863 ( 1.982 0.000 1.002) 2.221 4.874 ( -0.782 0.000 0.924) 1.210 5.052 ( 0.122 0.000 -0.283) 0.308 5.071 ( 0.898 0.000 -1.050) 1.381 5.109 ( -2.285 0.000 1.749) 2.877 5.124 ( -0.328 0.000 0.561) 0.649 5.185 ( 0.658 0.000 -2.151) 2.249 5.204 ( -0.817 0.000 -2.511) 2.641 5.364 ( -1.790 0.000 1.824) 2.556 5.387 ( 0.440 0.000 -0.246) 0.504 5.403 ( -0.973 0.000 0.693) 1.194 5.513 ( -1.608 0.000 -0.358) 1.647 5.523 ( 1.226 0.000 -0.630) 1.379 5.533 ( -0.431 0.000 0.631) 0.764 5.559 ( -0.771 0.000 -1.044) 1.298 5.564 ( 0.686 0.000 -0.087) 0.691 5.588 ( -0.056 0.000 -0.272) 0.278 5.613 ( 0.746 0.000 0.085) 0.751 5.753 ( -0.672 0.000 1.359) 1.516 5.763 ( -0.562 0.000 0.207) 0.598 5.834 ( 0.091 0.000 -1.002) 1.006 5.836 ( 0.353 0.000 -0.958) 1.021 5.906 ( -1.269 0.000 -0.594) 1.401 5.980 ( 2.567 0.000 -1.265) 2.862 6.317 ( -0.147 0.000 -0.031) 0.150 6.318 ( 1.915 0.000 1.891) 2.691 12.210 ( -0.800 0.000 -1.257) 1.490 12.234 ( 0.709 0.000 -0.838) 1.097 12.675 ( -1.410 0.000 5.476) 5.654 12.778 ( -4.256 0.000 -2.015) 4.709 12.899 ( 0.201 0.000 2.669) 2.676 13.106 ( 2.956 0.000 -6.405) 7.054 13.423 ( -2.243 0.000 1.886) 2.930 13.454 ( -1.323 0.000 -0.095) 1.326 13.974 ( 0.162 0.000 0.281) 0.324 13.984 ( 0.356 0.000 -0.197) 0.407 14.324 ( -0.018 0.000 0.374) 0.374 14.327 ( 0.277 0.000 0.205) 0.345 14.605 ( -0.236 0.000 0.214) 0.318 14.621 ( 0.029 0.000 -0.492) 0.493 15.709 ( 0.033 0.000 0.404) 0.405 15.728 ( 0.213 0.000 -0.602) 0.638 18.070 ( 0.247 0.000 0.491) 0.549 18.135 ( 2.056 0.000 -2.660) 3.362 18.356 ( -1.281 0.000 5.491) 5.638 18.423 ( -1.324 0.000 -0.811) 1.553 36.564 ( 0.136 0.000 0.187) 0.232 36.565 ( 0.089 0.000 0.126) 0.154 36.799 ( -0.189 0.000 0.175) 0.258 36.810 ( 0.001 0.000 -0.406) 0.406 ======================= Grid point 23 (11/28) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( -3.757 0.000 1.584) 4.077 0.562 ( -1.310 0.000 5.413) 5.569 0.687 ( 1.001 0.000 -1.036) 1.441 0.696 ( 2.535 0.000 1.245) 2.824 0.749 ( 0.597 0.000 3.065) 3.122 0.809 ( 2.007 0.000 -1.739) 2.656 0.829 ( -0.382 0.000 1.039) 1.106 0.896 ( -1.101 0.000 -1.910) 2.205 0.919 ( -4.121 0.000 -0.097) 4.123 0.954 ( 1.560 0.000 4.409) 4.676 0.997 ( -1.481 0.000 1.154) 1.877 1.027 ( -0.875 0.000 -0.718) 1.132 1.131 ( 1.616 0.000 -1.094) 1.951 1.137 ( 0.276 0.000 -9.205) 9.210 1.150 ( -0.287 0.000 -1.917) 1.939 1.162 ( 1.187 0.000 -2.546) 2.809 1.190 ( 0.543 0.000 0.982) 1.123 1.198 ( 1.684 0.000 -3.437) 3.827 1.401 ( 1.402 0.000 -0.619) 1.532 1.415 ( -1.114 0.000 0.342) 1.165 1.419 ( 1.024 0.000 -0.730) 1.257 1.451 ( -0.471 0.000 -2.977) 3.014 1.469 ( 0.054 0.000 0.441) 0.444 1.477 ( -2.636 0.000 -0.819) 2.760 1.477 ( 0.400 0.000 -0.851) 0.940 1.552 ( -1.518 0.000 1.061) 1.852 1.566 ( -0.760 0.000 1.907) 2.053 1.571 ( -0.189 0.000 -2.541) 2.548 1.627 ( -0.582 0.000 0.523) 0.783 1.635 ( -0.773 0.000 -0.853) 1.151 1.647 ( 0.254 0.000 -0.905) 0.940 1.650 ( 0.713 0.000 0.194) 0.739 1.678 ( -1.207 0.000 -1.297) 1.772 1.689 ( -0.781 0.000 -1.364) 1.571 1.703 ( -0.500 0.000 -1.062) 1.174 1.709 ( -0.990 0.000 0.172) 1.005 1.722 ( -0.895 0.000 -0.725) 1.152 1.740 ( -0.616 0.000 -0.592) 0.854 1.762 ( 1.308 0.000 -3.197) 3.454 1.764 ( -1.784 0.000 1.508) 2.336 1.798 ( 0.291 0.000 1.557) 1.584 1.808 ( 1.305 0.000 1.139) 1.732 1.836 ( 0.819 0.000 4.031) 4.114 1.838 ( -0.558 0.000 1.574) 1.670 1.885 ( -1.149 0.000 0.114) 1.154 1.938 ( 0.978 0.000 0.193) 0.996 1.967 ( 1.404 0.000 -0.227) 1.422 1.988 ( 0.350 0.000 1.252) 1.299 2.001 ( 0.995 0.000 -0.302) 1.040 2.015 ( 0.104 0.000 1.068) 1.073 2.028 ( -0.471 0.000 -0.686) 0.832 2.069 ( -0.312 0.000 1.393) 1.428 2.104 ( -0.286 0.000 3.951) 3.961 2.116 ( 0.098 0.000 0.876) 0.881 2.125 ( -0.666 0.000 1.375) 1.528 2.166 ( 0.513 0.000 0.523) 0.732 2.221 ( -0.972 0.000 1.273) 1.602 2.257 ( -0.607 0.000 0.428) 0.743 2.283 ( 0.273 0.000 -0.405) 0.488 2.288 ( -0.097 0.000 -2.686) 2.688 2.320 ( -0.500 0.000 0.692) 0.854 2.353 ( 0.080 0.000 2.036) 2.038 2.511 ( 0.238 0.000 -2.242) 2.255 2.517 ( 0.629 0.000 -1.777) 1.885 2.569 ( -0.497 0.000 1.919) 1.983 2.616 ( 0.184 0.000 -1.105) 1.120 2.632 ( 0.918 0.000 2.140) 2.329 2.640 ( 0.581 0.000 -1.094) 1.239 2.705 ( -1.120 0.000 3.228) 3.416 2.743 ( -1.073 0.000 1.908) 2.189 2.824 ( 0.787 0.000 -1.684) 1.859 2.858 ( 1.033 0.000 -0.404) 1.109 2.968 ( -0.564 0.000 1.624) 1.719 2.970 ( -0.500 0.000 0.616) 0.794 3.079 ( 0.421 0.000 -0.311) 0.524 3.102 ( 1.203 0.000 -1.092) 1.624 3.116 ( -0.728 0.000 -1.209) 1.411 3.142 ( -0.848 0.000 -0.998) 1.310 3.145 ( -0.047 0.000 1.817) 1.817 3.183 ( 1.030 0.000 -0.565) 1.174 3.240 ( -0.116 0.000 -1.180) 1.186 3.260 ( 0.265 0.000 0.346) 0.436 3.282 ( 0.031 0.000 -0.061) 0.068 3.286 ( 0.264 0.000 0.609) 0.664 3.313 ( 0.352 0.000 0.162) 0.388 3.373 ( 0.625 0.000 -0.754) 0.979 3.397 ( -1.160 0.000 -0.972) 1.513 3.405 ( -0.161 0.000 -1.156) 1.167 3.407 ( -0.202 0.000 -0.470) 0.512 3.407 ( -0.486 0.000 -0.148) 0.508 3.439 ( 1.288 0.000 -1.059) 1.667 3.518 ( -0.646 0.000 1.857) 1.966 3.520 ( 0.360 0.000 0.137) 0.385 3.545 ( -0.785 0.000 -0.162) 0.802 3.579 ( 0.603 0.000 -0.771) 0.979 3.582 ( -0.281 0.000 0.349) 0.448 3.587 ( -0.378 0.000 1.183) 1.242 3.600 ( -0.239 0.000 -2.897) 2.906 3.635 ( 0.152 0.000 0.533) 0.555 3.651 ( 0.596 0.000 -1.823) 1.918 3.694 ( 0.137 0.000 2.348) 2.352 3.704 ( -0.979 0.000 1.529) 1.815 3.759 ( 0.361 0.000 -0.710) 0.796 3.765 ( -0.576 0.000 1.796) 1.886 3.855 ( -0.207 0.000 0.035) 0.210 3.875 ( 1.214 0.000 -2.229) 2.538 3.906 ( 0.112 0.000 -0.761) 0.769 3.960 ( -0.301 0.000 2.391) 2.410 3.977 ( 1.135 0.000 -0.600) 1.284 3.987 ( -0.011 0.000 -2.838) 2.838 4.034 ( 0.098 0.000 0.028) 0.102 4.063 ( 0.200 0.000 -0.563) 0.598 4.091 ( -0.023 0.000 0.005) 0.024 4.123 ( -0.357 0.000 -0.671) 0.760 4.139 ( -0.364 0.000 -0.176) 0.404 4.141 ( 0.015 0.000 -0.077) 0.078 4.157 ( 0.499 0.000 1.147) 1.251 4.162 ( -0.522 0.000 0.448) 0.688 4.186 ( -0.838 0.000 1.231) 1.489 4.200 ( -0.093 0.000 -2.722) 2.724 4.246 ( 0.028 0.000 -1.511) 1.511 4.267 ( -0.036 0.000 -1.000) 1.000 4.284 ( 0.556 0.000 0.338) 0.651 4.287 ( 0.332 0.000 1.400) 1.439 4.308 ( -0.591 0.000 1.651) 1.754 4.325 ( -0.803 0.000 0.549) 0.973 4.372 ( 0.183 0.000 -0.172) 0.251 4.378 ( -1.054 0.000 1.819) 2.102 4.403 ( 0.840 0.000 0.911) 1.239 4.416 ( 0.109 0.000 -0.510) 0.521 4.445 ( 0.142 0.000 0.894) 0.906 4.512 ( 1.733 0.000 -1.156) 2.084 4.543 ( -1.137 0.000 -1.305) 1.731 4.560 ( -0.527 0.000 0.309) 0.610 4.561 ( -0.452 0.000 0.187) 0.489 4.580 ( 0.704 0.000 1.100) 1.306 4.600 ( -1.465 0.000 -1.501) 2.097 4.693 ( 1.487 0.000 1.893) 2.407 4.720 ( -1.084 0.000 0.380) 1.149 4.745 ( -1.619 0.000 -0.169) 1.627 4.786 ( -0.165 0.000 2.264) 2.270 4.827 ( -0.043 0.000 0.706) 0.707 4.865 ( -0.600 0.000 -0.058) 0.603 4.895 ( 1.146 0.000 -0.323) 1.191 5.046 ( -1.107 0.000 0.442) 1.192 5.073 ( 0.927 0.000 -1.151) 1.478 5.077 ( -1.674 0.000 0.256) 1.694 5.114 ( -0.996 0.000 -0.618) 1.172 5.180 ( 0.814 0.000 -1.458) 1.669 5.192 ( 0.816 0.000 0.744) 1.104 5.345 ( -2.078 0.000 1.311) 2.457 5.401 ( 0.695 0.000 0.964) 1.188 5.419 ( 1.337 0.000 1.212) 1.804 5.476 ( -1.782 0.000 -2.273) 2.888 5.490 ( -1.066 0.000 -0.057) 1.068 5.524 ( -0.391 0.000 -2.315) 2.348 5.569 ( 0.206 0.000 -0.367) 0.421 5.574 ( 0.921 0.000 1.422) 1.694 5.600 ( 0.578 0.000 1.081) 1.226 5.621 ( 0.348 0.000 -0.302) 0.461 5.748 ( -0.949 0.000 0.008) 0.949 5.749 ( -0.599 0.000 -1.100) 1.252 5.837 ( 0.239 0.000 1.888) 1.903 5.848 ( 0.807 0.000 1.356) 1.578 5.888 ( -0.446 0.000 -0.260) 0.516 5.992 ( 0.646 0.000 -1.381) 1.524 6.307 ( 0.015 0.000 -1.575) 1.575 6.351 ( 1.059 0.000 -0.788) 1.320 12.202 ( 0.128 0.000 0.899) 0.908 12.246 ( 0.836 0.000 0.646) 1.057 12.687 ( -3.360 0.000 3.714) 5.009 12.700 ( -2.951 0.000 -1.987) 3.558 12.898 ( -0.032 0.000 -2.195) 2.195 13.067 ( 1.904 0.000 -7.127) 7.377 13.410 ( -1.569 0.000 1.938) 2.493 13.433 ( -1.044 0.000 0.461) 1.141 13.978 ( 0.018 0.000 -0.006) 0.019 13.986 ( 0.302 0.000 -0.495) 0.580 14.324 ( -0.089 0.000 -0.259) 0.274 14.329 ( 0.137 0.000 -0.401) 0.424 14.608 ( -0.091 0.000 0.719) 0.724 14.621 ( 0.224 0.000 -0.004) 0.224 15.714 ( -0.051 0.000 0.417) 0.421 15.727 ( 0.319 0.000 -0.370) 0.489 18.081 ( 0.323 0.000 0.537) 0.627 18.144 ( 2.128 0.000 -2.461) 3.253 18.387 ( -2.650 0.000 6.088) 6.640 18.421 ( 1.021 0.000 0.211) 1.042 36.566 ( 0.023 0.000 -0.132) 0.134 36.566 ( 0.039 0.000 -0.135) 0.141 36.799 ( -0.140 0.000 0.454) 0.475 36.809 ( 0.145 0.000 -0.064) 0.159 ======================= Grid point 24 (12/28) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.469 ( -6.415 0.000 1.645) 6.623 0.548 ( -5.990 0.000 4.714) 7.622 0.646 ( -0.824 0.000 -6.891) 6.940 0.658 ( -5.831 0.000 -12.214) 13.535 0.777 ( 1.054 0.000 0.161) 1.067 0.809 ( -2.035 0.000 2.470) 3.200 0.853 ( 2.043 0.000 1.432) 2.495 0.856 ( -0.544 0.000 -4.677) 4.709 0.883 ( 0.080 0.000 5.239) 5.240 0.984 ( 0.466 0.000 -5.601) 5.620 1.023 ( 0.382 0.000 -0.394) 0.549 1.032 ( 1.471 0.000 0.308) 1.503 1.035 ( 0.782 0.000 3.625) 3.708 1.124 ( -0.715 0.000 -1.864) 1.996 1.149 ( 1.069 0.000 0.798) 1.334 1.159 ( 2.015 0.000 -3.466) 4.009 1.185 ( 0.793 0.000 -3.072) 3.173 1.208 ( 0.441 0.000 -0.325) 0.548 1.376 ( -1.918 0.000 -1.708) 2.568 1.401 ( -1.192 0.000 -2.204) 2.505 1.411 ( -0.452 0.000 -0.379) 0.590 1.425 ( 0.674 0.000 -1.111) 1.299 1.447 ( -0.319 0.000 0.729) 0.796 1.466 ( -0.040 0.000 -1.195) 1.196 1.471 ( 0.186 0.000 -1.308) 1.321 1.536 ( -1.047 0.000 -2.771) 2.963 1.550 ( 0.454 0.000 -0.008) 0.454 1.567 ( -0.688 0.000 0.952) 1.175 1.621 ( 0.618 0.000 -0.695) 0.930 1.627 ( -1.045 0.000 1.595) 1.907 1.645 ( -0.067 0.000 0.047) 0.082 1.649 ( -0.663 0.000 -0.748) 0.999 1.656 ( 0.331 0.000 -0.090) 0.343 1.669 ( -0.631 0.000 -0.424) 0.760 1.680 ( -0.433 0.000 -0.649) 0.781 1.690 ( -0.111 0.000 -1.094) 1.100 1.713 ( -0.159 0.000 0.000) 0.159 1.720 ( 0.581 0.000 -0.508) 0.772 1.747 ( -0.803 0.000 -0.681) 1.053 1.761 ( 1.094 0.000 -1.364) 1.749 1.799 ( -0.681 0.000 -1.329) 1.494 1.813 ( -0.850 0.000 -1.057) 1.356 1.834 ( 0.532 0.000 -0.932) 1.073 1.871 ( 1.000 0.000 -0.269) 1.036 1.898 ( -0.832 0.000 3.262) 3.367 1.961 ( 0.575 0.000 1.216) 1.345 1.997 ( 1.440 0.000 0.528) 1.534 2.007 ( -0.040 0.000 1.295) 1.295 2.010 ( 1.161 0.000 0.891) 1.464 2.039 ( 0.558 0.000 0.997) 1.142 2.050 ( 0.272 0.000 1.777) 1.798 2.087 ( -0.413 0.000 2.064) 2.105 2.110 ( -0.413 0.000 0.014) 0.413 2.129 ( 0.619 0.000 0.251) 0.668 2.164 ( 0.394 0.000 5.937) 5.950 2.193 ( -0.046 0.000 2.786) 2.787 2.218 ( -0.658 0.000 -0.117) 0.668 2.255 ( -0.208 0.000 2.167) 2.177 2.263 ( 0.408 0.000 -1.969) 2.011 2.291 ( 0.688 0.000 -0.011) 0.688 2.329 ( -0.187 0.000 1.249) 1.263 2.377 ( 0.663 0.000 1.120) 1.302 2.499 ( 0.850 0.000 -1.178) 1.453 2.510 ( 0.413 0.000 -0.849) 0.944 2.575 ( -0.533 0.000 1.076) 1.201 2.613 ( 0.810 0.000 -0.721) 1.085 2.639 ( -0.578 0.000 1.523) 1.629 2.670 ( 0.345 0.000 2.399) 2.424 2.720 ( -0.300 0.000 1.238) 1.273 2.750 ( -0.939 0.000 2.672) 2.832 2.814 ( 0.542 0.000 -2.661) 2.716 2.873 ( 0.790 0.000 -0.202) 0.815 2.981 ( -0.370 0.000 2.513) 2.540 2.981 ( 0.264 0.000 1.907) 1.925 3.083 ( -1.151 0.000 -1.255) 1.703 3.087 ( 0.489 0.000 -0.264) 0.556 3.109 ( 0.992 0.000 -1.227) 1.578 3.116 ( -0.654 0.000 -1.231) 1.394 3.158 ( -0.163 0.000 0.758) 0.775 3.186 ( 0.337 0.000 -1.228) 1.273 3.228 ( -0.028 0.000 -0.128) 0.131 3.262 ( -0.693 0.000 0.436) 0.819 3.286 ( 0.091 0.000 -0.081) 0.122 3.302 ( 1.056 0.000 0.591) 1.210 3.329 ( 0.369 0.000 1.418) 1.465 3.354 ( -1.585 0.000 -1.156) 1.962 3.375 ( 1.001 0.000 -2.285) 2.495 3.375 ( -0.325 0.000 -2.298) 2.320 3.407 ( 0.623 0.000 -1.760) 1.867 3.408 ( 0.170 0.000 0.103) 0.199 3.451 ( 0.827 0.000 -0.052) 0.829 3.514 ( 0.711 0.000 -2.913) 2.999 3.525 ( -0.923 0.000 2.058) 2.255 3.544 ( -0.860 0.000 2.633) 2.770 3.566 ( -0.543 0.000 -1.888) 1.964 3.567 ( -0.146 0.000 -2.026) 2.031 3.588 ( 0.755 0.000 -0.139) 0.768 3.590 ( -0.905 0.000 1.538) 1.784 3.638 ( 0.078 0.000 0.000) 0.078 3.640 ( 0.391 0.000 -1.637) 1.683 3.698 ( -1.728 0.000 1.474) 2.271 3.723 ( 0.281 0.000 2.215) 2.233 3.770 ( -0.699 0.000 1.221) 1.407 3.773 ( 1.087 0.000 0.828) 1.366 3.845 ( -0.286 0.000 -0.938) 0.981 3.875 ( 1.419 0.000 -1.981) 2.437 3.903 ( 0.128 0.000 -0.153) 0.199 3.959 ( 0.198 0.000 -2.388) 2.396 3.969 ( -1.222 0.000 1.853) 2.220 3.986 ( 1.091 0.000 -1.181) 1.608 4.038 ( 0.155 0.000 0.136) 0.206 4.053 ( -0.371 0.000 -1.256) 1.310 4.091 ( 0.112 0.000 -0.208) 0.236 4.108 ( 0.002 0.000 -1.164) 1.164 4.127 ( -0.485 0.000 -0.379) 0.616 4.145 ( 0.245 0.000 0.220) 0.329 4.159 ( -0.062 0.000 0.251) 0.259 4.175 ( 0.053 0.000 1.053) 1.054 4.180 ( -1.165 0.000 0.710) 1.365 4.183 ( 0.800 0.000 -1.615) 1.802 4.237 ( 0.858 0.000 -1.549) 1.771 4.246 ( -0.123 0.000 -2.410) 2.414 4.286 ( -0.289 0.000 0.209) 0.356 4.300 ( -0.303 0.000 -0.042) 0.306 4.318 ( -0.765 0.000 1.810) 1.966 4.334 ( 0.121 0.000 3.291) 3.294 4.382 ( 0.645 0.000 0.570) 0.861 4.382 ( -0.966 0.000 1.857) 2.093 4.416 ( 0.333 0.000 -0.496) 0.597 4.421 ( 0.213 0.000 0.589) 0.627 4.448 ( -0.285 0.000 0.005) 0.285 4.511 ( -0.428 0.000 -2.374) 2.412 4.515 ( -0.639 0.000 -0.555) 0.847 4.541 ( -0.210 0.000 -0.561) 0.599 4.560 ( 0.120 0.000 0.534) 0.548 4.589 ( 0.499 0.000 1.771) 1.840 4.604 ( 0.149 0.000 0.464) 0.487 4.688 ( -1.892 0.000 -0.477) 1.951 4.706 ( -1.807 0.000 -0.678) 1.930 4.734 ( 0.665 0.000 0.974) 1.179 4.800 ( -0.311 0.000 -0.025) 0.312 4.837 ( 0.254 0.000 -0.362) 0.442 4.864 ( -0.863 0.000 2.347) 2.500 4.895 ( -0.540 0.000 0.478) 0.721 5.034 ( -0.698 0.000 1.270) 1.449 5.067 ( 0.163 0.000 -0.555) 0.579 5.072 ( 0.596 0.000 -1.810) 1.905 5.102 ( 0.575 0.000 -0.355) 0.676 5.192 ( 1.427 0.000 -0.294) 1.457 5.215 ( 0.857 0.000 0.441) 0.964 5.328 ( -1.317 0.000 1.160) 1.755 5.425 ( 0.189 0.000 1.932) 1.941 5.443 ( 1.001 0.000 -2.415) 2.615 5.462 ( 0.715 0.000 2.948) 3.034 5.472 ( -0.510 0.000 -0.617) 0.801 5.498 ( -0.049 0.000 -1.980) 1.981 5.568 ( 0.353 0.000 -0.533) 0.639 5.595 ( 0.016 0.000 0.842) 0.842 5.611 ( -0.496 0.000 0.478) 0.689 5.619 ( -0.053 0.000 -0.407) 0.410 5.720 ( -1.612 0.000 -1.044) 1.921 5.733 ( 0.626 0.000 -1.070) 1.239 5.872 ( -0.182 0.000 2.247) 2.255 5.888 ( 1.069 0.000 2.980) 3.166 5.891 ( 0.936 0.000 1.742) 1.977 5.977 ( -0.072 0.000 -2.383) 2.384 6.289 ( 0.322 0.000 -2.027) 2.052 6.333 ( -0.834 0.000 -2.992) 3.106 12.232 ( 1.069 0.000 2.844) 3.038 12.269 ( 0.248 0.000 1.550) 1.570 12.629 ( -1.699 0.000 -4.073) 4.413 12.634 ( -3.658 0.000 -1.551) 3.973 12.872 ( -0.867 0.000 -1.268) 1.536 13.045 ( 3.566 0.000 -5.718) 6.739 13.409 ( -0.813 0.000 1.448) 1.661 13.432 ( 0.174 0.000 0.647) 0.670 13.975 ( -0.178 0.000 -0.217) 0.281 13.984 ( 0.140 0.000 -0.618) 0.633 14.315 ( -0.412 0.000 -0.530) 0.672 14.324 ( -0.042 0.000 -0.674) 0.675 14.615 ( -0.115 0.000 0.860) 0.867 14.627 ( 0.286 0.000 0.284) 0.403 15.715 ( -0.291 0.000 0.355) 0.459 15.730 ( 0.382 0.000 -0.178) 0.421 18.088 ( -0.267 0.000 0.532) 0.595 18.152 ( 1.733 0.000 -2.412) 2.970 18.386 ( -4.259 0.000 5.004) 6.571 18.460 ( 2.301 0.000 2.151) 3.150 36.563 ( -0.102 0.000 -0.289) 0.307 36.563 ( -0.067 0.000 -0.256) 0.264 36.802 ( -0.182 0.000 0.527) 0.558 36.813 ( 0.260 0.000 0.143) 0.297 ======================= Grid point 25 (13/28) ======================= q-point: (-0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.302 ( -10.156 0.000 -7.412) 12.573 0.444 ( -9.482 0.000 3.473) 10.098 0.475 ( -11.527 0.000 9.669) 15.045 0.562 ( 1.820 0.000 -6.759) 7.000 0.744 ( -2.345 0.000 0.259) 2.360 0.794 ( 1.639 0.000 -6.094) 6.310 0.865 ( 2.267 0.000 2.796) 3.600 0.893 ( 1.533 0.000 0.753) 1.708 0.957 ( 0.703 0.000 -1.435) 1.598 0.961 ( 2.187 0.000 4.605) 5.098 1.016 ( -1.808 0.000 -3.072) 3.565 1.052 ( 1.244 0.000 -1.948) 2.312 1.072 ( 0.277 0.000 2.321) 2.337 1.134 ( 1.281 0.000 2.224) 2.566 1.138 ( 0.506 0.000 -4.807) 4.834 1.173 ( 1.035 0.000 -1.491) 1.815 1.182 ( 0.805 0.000 1.282) 1.514 1.192 ( -0.687 0.000 -2.153) 2.260 1.341 ( -0.963 0.000 0.185) 0.981 1.366 ( -1.434 0.000 -0.072) 1.436 1.392 ( -1.030 0.000 -0.241) 1.057 1.429 ( -1.263 0.000 -0.278) 1.293 1.429 ( 0.796 0.000 -0.523) 0.952 1.459 ( -0.030 0.000 -0.852) 0.853 1.479 ( 1.558 0.000 -0.080) 1.560 1.480 ( -1.068 0.000 -3.270) 3.440 1.561 ( 0.668 0.000 -0.340) 0.750 1.579 ( 0.232 0.000 2.202) 2.214 1.622 ( -1.283 0.000 1.374) 1.880 1.631 ( 0.594 0.000 0.600) 0.845 1.637 ( -0.451 0.000 0.910) 1.015 1.645 ( 0.062 0.000 -0.026) 0.067 1.658 ( 0.154 0.000 -1.086) 1.097 1.672 ( 0.054 0.000 -0.319) 0.324 1.678 ( -0.749 0.000 0.071) 0.752 1.685 ( 2.023 0.000 0.366) 2.056 1.725 ( 0.407 0.000 -0.854) 0.946 1.728 ( 1.011 0.000 -0.854) 1.324 1.744 ( 1.789 0.000 0.773) 1.949 1.762 ( 1.606 0.000 -2.742) 3.177 1.781 ( -0.108 0.000 0.920) 0.926 1.783 ( -0.511 0.000 -1.646) 1.724 1.848 ( 1.102 0.000 0.531) 1.223 1.873 ( 0.508 0.000 -2.108) 2.168 1.913 ( -1.184 0.000 3.135) 3.351 1.976 ( -0.169 0.000 0.942) 0.957 2.013 ( 0.209 0.000 0.078) 0.223 2.014 ( -0.268 0.000 0.410) 0.490 2.043 ( 0.425 0.000 -1.661) 1.714 2.050 ( 1.757 0.000 0.775) 1.921 2.058 ( -0.444 0.000 1.172) 1.253 2.090 ( -0.854 0.000 1.130) 1.416 2.095 ( -0.736 0.000 -1.012) 1.251 2.137 ( 0.194 0.000 -0.908) 0.928 2.204 ( -0.412 0.000 -0.264) 0.489 2.211 ( -0.561 0.000 1.760) 1.847 2.223 ( 0.055 0.000 3.731) 3.731 2.266 ( 1.143 0.000 -0.735) 1.358 2.280 ( 0.016 0.000 1.405) 1.405 2.305 ( 0.737 0.000 0.352) 0.817 2.332 ( -0.376 0.000 0.595) 0.704 2.397 ( 1.856 0.000 -1.101) 2.158 2.510 ( 0.070 0.000 -0.473) 0.478 2.516 ( 1.186 0.000 0.490) 1.283 2.572 ( -0.760 0.000 0.178) 0.781 2.631 ( 1.476 0.000 0.103) 1.480 2.655 ( -1.304 0.000 4.037) 4.242 2.686 ( -0.556 0.000 0.835) 1.004 2.721 ( 0.232 0.000 -0.392) 0.456 2.761 ( -0.645 0.000 0.910) 1.115 2.795 ( 0.334 0.000 -0.790) 0.858 2.874 ( 0.392 0.000 -1.444) 1.496 2.999 ( -0.547 0.000 1.629) 1.718 3.011 ( 0.282 0.000 2.063) 2.082 3.054 ( -1.021 0.000 0.380) 1.089 3.096 ( 0.568 0.000 -0.206) 0.604 3.097 ( -0.220 0.000 -0.963) 0.988 3.110 ( 0.822 0.000 -1.348) 1.579 3.156 ( -0.195 0.000 -0.341) 0.393 3.173 ( -0.147 0.000 -1.127) 1.137 3.237 ( -0.042 0.000 1.587) 1.588 3.254 ( -0.500 0.000 0.368) 0.621 3.275 ( -1.122 0.000 -0.217) 1.143 3.322 ( 0.464 0.000 -0.281) 0.542 3.329 ( -0.048 0.000 -0.252) 0.256 3.346 ( -0.327 0.000 0.131) 0.352 3.365 ( 1.256 0.000 0.686) 1.431 3.365 ( 0.428 0.000 -2.026) 2.071 3.389 ( 0.773 0.000 -3.119) 3.213 3.411 ( 0.576 0.000 -0.647) 0.867 3.470 ( 0.823 0.000 1.091) 1.367 3.494 ( 0.425 0.000 -2.697) 2.731 3.523 ( -1.433 0.000 0.147) 1.440 3.538 ( -0.633 0.000 -0.060) 0.635 3.554 ( 0.525 0.000 -1.215) 1.324 3.561 ( -0.843 0.000 3.193) 3.303 3.590 ( -0.542 0.000 0.869) 1.024 3.599 ( 0.715 0.000 -0.306) 0.778 3.634 ( 0.478 0.000 -0.824) 0.952 3.639 ( 0.271 0.000 -0.233) 0.358 3.684 ( -1.761 0.000 1.957) 2.633 3.745 ( 0.025 0.000 1.378) 1.378 3.767 ( -1.021 0.000 0.954) 1.397 3.800 ( 0.854 0.000 0.772) 1.151 3.833 ( 0.360 0.000 -1.189) 1.243 3.877 ( 1.372 0.000 -2.223) 2.613 3.908 ( 0.380 0.000 0.182) 0.422 3.941 ( 0.287 0.000 -2.070) 2.090 3.953 ( -2.260 0.000 0.459) 2.306 3.998 ( 1.067 0.000 0.227) 1.091 4.034 ( -0.205 0.000 -0.512) 0.551 4.040 ( 0.006 0.000 -0.087) 0.087 4.088 ( 0.114 0.000 -0.745) 0.754 4.097 ( 0.086 0.000 -1.265) 1.268 4.125 ( 0.173 0.000 0.617) 0.640 4.147 ( -0.200 0.000 -0.102) 0.225 4.161 ( -0.882 0.000 0.436) 0.984 4.172 ( 0.542 0.000 0.258) 0.600 4.177 ( -0.336 0.000 -0.035) 0.337 4.190 ( 1.237 0.000 -0.463) 1.320 4.219 ( -0.377 0.000 -1.895) 1.932 4.242 ( 1.148 0.000 -0.845) 1.425 4.289 ( -0.120 0.000 0.812) 0.821 4.290 ( -0.218 0.000 -0.366) 0.426 4.321 ( -1.374 0.000 1.752) 2.227 4.376 ( 0.983 0.000 3.341) 3.483 4.380 ( -1.493 0.000 1.453) 2.083 4.402 ( 0.750 0.000 0.179) 0.771 4.413 ( 0.210 0.000 -0.389) 0.442 4.420 ( -0.105 0.000 -0.512) 0.523 4.450 ( 0.547 0.000 -0.068) 0.551 4.481 ( 0.252 0.000 -1.862) 1.879 4.515 ( 0.264 0.000 1.048) 1.080 4.537 ( -0.130 0.000 -0.228) 0.263 4.575 ( 0.218 0.000 1.498) 1.514 4.595 ( -0.600 0.000 -0.927) 1.104 4.635 ( 0.686 0.000 5.239) 5.284 4.644 ( -2.092 0.000 -1.335) 2.482 4.682 ( -0.833 0.000 0.451) 0.947 4.739 ( -0.154 0.000 -0.423) 0.450 4.781 ( -1.406 0.000 -0.348) 1.449 4.813 ( -0.632 0.000 -2.058) 2.153 4.872 ( -1.249 0.000 2.322) 2.636 4.916 ( 0.546 0.000 2.669) 2.724 5.049 ( 0.590 0.000 0.753) 0.957 5.053 ( -0.450 0.000 -2.205) 2.250 5.060 ( 0.047 0.000 -1.330) 1.331 5.118 ( 1.207 0.000 -0.123) 1.213 5.219 ( 1.849 0.000 0.104) 1.852 5.223 ( 0.890 0.000 -1.642) 1.868 5.329 ( -0.718 0.000 2.367) 2.473 5.438 ( 0.553 0.000 -0.350) 0.655 5.444 ( -1.789 0.000 -0.175) 1.797 5.459 ( 1.462 0.000 -0.093) 1.465 5.475 ( -0.244 0.000 -1.627) 1.645 5.508 ( 1.253 0.000 1.072) 1.649 5.576 ( 0.720 0.000 0.847) 1.111 5.584 ( -0.526 0.000 -0.727) 0.897 5.612 ( -0.039 0.000 0.324) 0.327 5.612 ( -0.441 0.000 -0.151) 0.466 5.676 ( -2.248 0.000 -1.049) 2.480 5.747 ( 1.302 0.000 -0.153) 1.311 5.879 ( -0.644 0.000 1.169) 1.335 5.930 ( -0.779 0.000 0.752) 1.083 5.934 ( 0.786 0.000 1.859) 2.019 5.953 ( 1.881 0.000 -1.617) 2.480 6.269 ( -2.241 0.000 -3.447) 4.111 6.282 ( 0.535 0.000 -0.535) 0.757 12.279 ( -0.657 0.000 0.602) 0.891 12.286 ( 1.099 0.000 2.775) 2.985 12.564 ( -1.588 0.000 -1.803) 2.402 12.569 ( -0.594 0.000 -2.335) 2.410 12.838 ( -2.690 0.000 0.704) 2.780 13.058 ( 4.107 0.000 -5.429) 6.807 13.411 ( -0.396 0.000 0.981) 1.058 13.448 ( 0.996 0.000 0.329) 1.048 13.969 ( -0.246 0.000 -0.124) 0.275 13.979 ( 0.038 0.000 -0.414) 0.416 14.303 ( -0.538 0.000 0.006) 0.538 14.317 ( -0.122 0.000 -0.375) 0.394 14.619 ( -0.295 0.000 0.482) 0.565 14.633 ( 0.172 0.000 0.092) 0.195 15.712 ( -0.456 0.000 0.274) 0.532 15.735 ( 0.300 0.000 -0.226) 0.376 18.083 ( -0.912 0.000 0.454) 1.019 18.151 ( 1.235 0.000 -2.587) 2.866 18.357 ( -4.305 0.000 3.849) 5.774 18.548 ( 4.402 0.000 4.195) 6.081 36.558 ( -0.155 0.000 -0.123) 0.198 36.559 ( -0.080 0.000 -0.118) 0.142 36.803 ( -0.243 0.000 0.384) 0.454 36.818 ( 0.230 0.000 0.019) 0.231 ======================= Grid point 26 (14/28) ======================= q-point: (-0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.222 ( -3.111 0.000 14.490) 14.820 0.391 ( -11.683 0.000 13.642) 17.961 0.404 ( -7.500 0.000 21.051) 22.348 0.607 ( 3.043 0.000 5.758) 6.513 0.728 ( -0.957 0.000 1.836) 2.071 0.788 ( 3.781 0.000 -4.651) 5.994 0.886 ( -1.827 0.000 -4.635) 4.981 0.892 ( 0.137 0.000 -3.030) 3.034 0.974 ( 1.471 0.000 2.502) 2.902 0.976 ( 0.237 0.000 1.315) 1.336 1.026 ( -0.478 0.000 -2.777) 2.818 1.027 ( 0.540 0.000 0.665) 0.856 1.083 ( -0.114 0.000 -0.493) 0.506 1.113 ( 2.757 0.000 -3.376) 4.359 1.142 ( -0.738 0.000 -2.624) 2.726 1.167 ( 0.644 0.000 -2.197) 2.289 1.170 ( 0.553 0.000 -0.680) 0.877 1.199 ( 0.176 0.000 0.134) 0.221 1.347 ( -0.243 0.000 2.394) 2.406 1.349 ( -1.536 0.000 1.603) 2.221 1.380 ( -0.401 0.000 0.579) 0.705 1.416 ( -0.565 0.000 0.782) 0.964 1.436 ( 0.517 0.000 -0.435) 0.676 1.460 ( 0.199 0.000 0.408) 0.454 1.463 ( 1.089 0.000 0.858) 1.386 1.501 ( 1.035 0.000 0.041) 1.035 1.570 ( 0.624 0.000 0.598) 0.864 1.606 ( -0.040 0.000 1.966) 1.966 1.614 ( -1.244 0.000 0.483) 1.335 1.635 ( -0.949 0.000 1.165) 1.503 1.638 ( -1.178 0.000 -0.574) 1.310 1.654 ( 0.171 0.000 0.131) 0.215 1.659 ( -0.592 0.000 0.088) 0.598 1.666 ( 1.514 0.000 2.175) 2.650 1.677 ( 1.613 0.000 -1.742) 2.374 1.715 ( 1.156 0.000 0.262) 1.186 1.728 ( 0.965 0.000 -0.787) 1.246 1.751 ( 1.297 0.000 -0.096) 1.301 1.767 ( 0.292 0.000 -1.087) 1.126 1.773 ( 1.804 0.000 -0.125) 1.808 1.791 ( 1.886 0.000 0.829) 2.060 1.803 ( 0.809 0.000 1.949) 2.110 1.848 ( -0.405 0.000 -2.236) 2.272 1.873 ( 0.905 0.000 0.525) 1.046 1.922 ( -0.720 0.000 1.506) 1.669 1.975 ( -0.386 0.000 -0.525) 0.652 2.001 ( -0.697 0.000 -1.403) 1.567 2.007 ( -0.415 0.000 -0.615) 0.742 2.023 ( 0.195 0.000 -2.712) 2.719 2.049 ( -1.046 0.000 0.598) 1.205 2.070 ( -0.560 0.000 -1.132) 1.263 2.089 ( -0.820 0.000 1.111) 1.381 2.097 ( 1.891 0.000 0.899) 2.094 2.122 ( -0.406 0.000 -1.148) 1.218 2.203 ( 0.046 0.000 0.444) 0.446 2.215 ( -0.659 0.000 0.939) 1.148 2.235 ( -1.165 0.000 0.189) 1.181 2.272 ( -0.495 0.000 -1.453) 1.535 2.273 ( 0.803 0.000 -0.876) 1.188 2.317 ( 0.389 0.000 -0.202) 0.438 2.340 ( -0.125 0.000 1.617) 1.622 2.412 ( 2.030 0.000 -3.161) 3.757 2.497 ( 0.150 0.000 -1.854) 1.860 2.532 ( 0.507 0.000 -0.416) 0.656 2.556 ( -1.019 0.000 0.189) 1.036 2.647 ( 0.641 0.000 -1.876) 1.983 2.661 ( -2.036 0.000 2.344) 3.104 2.665 ( -0.950 0.000 -1.845) 2.075 2.727 ( 0.153 0.000 0.401) 0.429 2.752 ( -0.161 0.000 -0.312) 0.351 2.812 ( -0.038 0.000 1.976) 1.976 2.861 ( 0.583 0.000 -2.181) 2.258 2.990 ( -0.645 0.000 -0.949) 1.148 3.020 ( -0.560 0.000 0.096) 0.568 3.063 ( -0.629 0.000 3.249) 3.310 3.084 ( 0.226 0.000 -1.187) 1.209 3.101 ( 0.532 0.000 -0.776) 0.941 3.122 ( 1.152 0.000 0.275) 1.185 3.146 ( -0.310 0.000 -0.374) 0.486 3.164 ( -0.017 0.000 -0.350) 0.351 3.246 ( -0.517 0.000 0.776) 0.932 3.255 ( -0.125 0.000 0.658) 0.669 3.288 ( 1.379 0.000 2.015) 2.442 3.306 ( -0.100 0.000 -2.565) 2.567 3.339 ( 0.149 0.000 -2.529) 2.533 3.339 ( 0.516 0.000 0.714) 0.881 3.361 ( 0.796 0.000 1.776) 1.946 3.365 ( -0.429 0.000 1.789) 1.840 3.417 ( 1.292 0.000 -1.235) 1.787 3.426 ( 2.803 0.000 1.107) 3.013 3.473 ( -0.039 0.000 -2.014) 2.014 3.479 ( -0.723 0.000 -1.126) 1.338 3.506 ( -0.245 0.000 1.318) 1.341 3.536 ( -0.573 0.000 1.171) 1.304 3.554 ( 0.595 0.000 -0.681) 0.904 3.579 ( -0.853 0.000 3.045) 3.163 3.592 ( 0.027 0.000 0.382) 0.383 3.604 ( 0.584 0.000 -1.041) 1.194 3.639 ( 0.705 0.000 -0.129) 0.717 3.640 ( 0.426 0.000 -1.314) 1.382 3.688 ( -0.982 0.000 3.273) 3.417 3.749 ( -0.889 0.000 0.671) 1.114 3.756 ( -0.894 0.000 0.154) 0.908 3.807 ( 0.015 0.000 -1.455) 1.455 3.836 ( 1.240 0.000 -0.995) 1.590 3.876 ( 0.880 0.000 -2.122) 2.298 3.911 ( -0.764 0.000 -0.118) 0.773 3.919 ( -1.001 0.000 0.160) 1.014 3.934 ( 0.630 0.000 0.183) 0.656 4.024 ( 0.818 0.000 1.816) 1.991 4.036 ( -0.159 0.000 -0.355) 0.389 4.040 ( 0.208 0.000 1.172) 1.190 4.080 ( 0.346 0.000 -1.309) 1.354 4.091 ( 0.373 0.000 -0.323) 0.493 4.137 ( -1.117 0.000 1.053) 1.535 4.137 ( 0.162 0.000 0.860) 0.875 4.159 ( 0.351 0.000 -0.420) 0.547 4.166 ( -0.207 0.000 -1.016) 1.037 4.186 ( 0.187 0.000 0.210) 0.282 4.200 ( 0.244 0.000 -0.446) 0.509 4.213 ( 1.387 0.000 0.707) 1.557 4.249 ( 0.353 0.000 -0.495) 0.608 4.286 ( -1.094 0.000 0.395) 1.163 4.289 ( 0.425 0.000 -0.230) 0.483 4.313 ( -1.497 0.000 1.443) 2.080 4.363 ( -1.590 0.000 0.530) 1.676 4.390 ( -0.251 0.000 -1.495) 1.516 4.414 ( -0.061 0.000 -0.269) 0.276 4.417 ( -0.133 0.000 -1.028) 1.037 4.442 ( 2.693 0.000 1.708) 3.189 4.459 ( 0.536 0.000 -0.443) 0.695 4.484 ( 1.871 0.000 -1.612) 2.470 4.526 ( -0.770 0.000 -0.584) 0.966 4.540 ( 0.424 0.000 2.460) 2.496 4.583 ( -1.144 0.000 -0.061) 1.145 4.584 ( -0.112 0.000 0.194) 0.224 4.603 ( -0.347 0.000 -0.870) 0.936 4.661 ( -2.456 0.000 2.400) 3.434 4.736 ( -0.011 0.000 0.369) 0.370 4.748 ( 1.137 0.000 0.737) 1.355 4.775 ( 3.938 0.000 6.018) 7.192 4.795 ( 0.152 0.000 -0.300) 0.336 4.884 ( 0.427 0.000 4.096) 4.118 4.936 ( -0.373 0.000 -0.953) 1.023 5.007 ( -2.541 0.000 -3.353) 4.207 5.027 ( -0.207 0.000 0.181) 0.274 5.074 ( 0.273 0.000 1.396) 1.422 5.132 ( 0.669 0.000 -0.388) 0.774 5.219 ( 1.605 0.000 -2.992) 3.396 5.248 ( 1.543 0.000 -0.785) 1.731 5.365 ( 0.718 0.000 5.478) 5.525 5.410 ( -1.500 0.000 -0.325) 1.535 5.427 ( -1.957 0.000 -0.858) 2.136 5.446 ( 1.149 0.000 -0.818) 1.410 5.505 ( 2.535 0.000 -0.044) 2.535 5.524 ( 1.380 0.000 -1.155) 1.800 5.577 ( 0.681 0.000 -1.042) 1.245 5.591 ( -0.749 0.000 -0.651) 0.993 5.607 ( -1.009 0.000 0.269) 1.044 5.610 ( -0.343 0.000 -0.001) 0.343 5.651 ( 0.270 0.000 4.251) 4.259 5.764 ( 0.777 0.000 -0.048) 0.779 5.871 ( -1.254 0.000 0.182) 1.267 5.895 ( -1.073 0.000 -1.822) 2.114 5.949 ( -0.112 0.000 0.135) 0.175 5.955 ( -1.076 0.000 -3.946) 4.090 6.223 ( -0.493 0.000 1.285) 1.376 6.295 ( 0.385 0.000 1.162) 1.224 12.259 ( -0.609 0.000 -1.630) 1.740 12.297 ( -0.629 0.000 -1.715) 1.827 12.569 ( 0.465 0.000 4.252) 4.277 12.654 ( 8.566 0.000 13.885) 16.314 12.812 ( -2.058 0.000 3.054) 3.682 13.034 ( 1.098 0.000 -8.929) 8.996 13.422 ( 0.067 0.000 1.950) 1.951 13.466 ( 0.786 0.000 -0.031) 0.787 13.966 ( -0.126 0.000 0.168) 0.210 13.978 ( 0.091 0.000 -0.048) 0.103 14.304 ( 0.201 0.000 0.981) 1.001 14.314 ( -0.023 0.000 0.135) 0.137 14.616 ( -0.368 0.000 0.046) 0.371 14.634 ( 0.032 0.000 -0.356) 0.358 15.707 ( -0.377 0.000 0.267) 0.462 15.735 ( 0.111 0.000 -0.440) 0.454 18.071 ( -0.881 0.000 0.517) 1.021 18.142 ( 1.107 0.000 -2.838) 3.047 18.331 ( -3.194 0.000 3.605) 4.816 18.658 ( 3.832 0.000 -3.665) 5.302 36.556 ( -0.079 0.000 0.185) 0.201 36.559 ( -0.019 0.000 0.126) 0.127 36.803 ( -0.109 0.000 0.226) 0.251 36.820 ( 0.090 0.000 -0.305) 0.318 ======================= Grid point 27 (15/28) ======================= q-point: ( 0.00 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( 1.536 6.794 8.465) 10.963 0.454 ( -2.117 2.628 9.884) 10.445 0.605 ( 1.441 -2.337 5.973) 6.574 0.711 ( 2.715 -7.821 0.514) 8.295 0.768 ( -2.641 8.886 4.891) 10.481 0.826 ( 2.701 3.893 2.204) 5.226 0.869 ( 0.494 3.470 2.902) 4.551 0.895 ( -3.251 1.971 -2.296) 4.441 0.933 ( -1.225 0.924 1.368) 2.056 0.960 ( 2.565 -2.773 -3.708) 5.293 0.988 ( -0.050 -2.580 -1.951) 3.235 1.041 ( 1.050 0.000 0.195) 1.068 1.067 ( 0.326 -0.732 -0.607) 1.005 1.093 ( 0.316 -3.867 3.996) 5.570 1.122 ( -0.151 0.576 -0.897) 1.077 1.145 ( 0.313 -1.363 -0.428) 1.463 1.183 ( 0.708 -0.231 -0.158) 0.761 1.188 ( -0.126 -0.387 -1.159) 1.228 1.356 ( 0.189 0.048 2.503) 2.510 1.363 ( 0.386 -0.605 2.616) 2.712 1.409 ( 0.001 0.872 0.913) 1.262 1.417 ( -0.314 -0.159 1.149) 1.201 1.453 ( 0.791 1.089 0.951) 1.648 1.477 ( 0.103 0.685 0.477) 0.841 1.510 ( 1.323 -0.136 1.730) 2.182 1.526 ( 0.590 -0.191 1.275) 1.418 1.577 ( -1.518 -0.891 0.474) 1.823 1.586 ( -0.805 -1.358 1.402) 2.112 1.600 ( -0.183 0.378 0.503) 0.655 1.613 ( 0.813 -1.128 1.382) 1.961 1.629 ( 0.367 1.428 -0.522) 1.564 1.663 ( -0.046 0.721 -0.446) 0.850 1.671 ( 0.081 -1.324 -1.549) 2.039 1.681 ( 0.075 -1.350 1.602) 2.097 1.707 ( -0.136 0.450 0.012) 0.470 1.723 ( -0.744 0.208 0.873) 1.166 1.739 ( 0.661 0.599 -0.924) 1.284 1.748 ( -0.556 -0.103 -0.043) 0.567 1.764 ( 0.807 0.872 0.871) 1.473 1.786 ( 0.093 -0.602 -0.007) 0.609 1.814 ( -0.570 0.613 1.046) 1.340 1.831 ( 0.579 -1.251 0.963) 1.681 1.843 ( 0.226 1.039 -0.123) 1.071 1.872 ( -0.167 -1.111 -0.182) 1.138 1.903 ( -0.371 0.172 -0.207) 0.459 1.932 ( -0.202 -1.816 -1.710) 2.503 1.981 ( -0.254 0.648 -1.704) 1.840 1.990 ( -0.547 -0.074 -1.238) 1.355 2.023 ( -0.337 0.574 -1.008) 1.208 2.039 ( 0.398 -0.112 -0.656) 0.775 2.052 ( -0.384 1.390 -1.268) 1.920 2.074 ( -0.745 -0.496 0.689) 1.129 2.107 ( 0.385 -0.282 -1.536) 1.608 2.125 ( -0.002 -1.454 -1.028) 1.781 2.164 ( -1.627 1.139 -2.902) 3.517 2.194 ( -1.628 -0.627 -1.615) 2.377 2.241 ( -0.018 1.413 0.545) 1.515 2.264 ( 0.413 0.597 -0.532) 0.900 2.278 ( 0.380 -0.570 1.281) 1.453 2.285 ( -0.431 -1.626 -0.950) 1.932 2.370 ( -0.072 1.117 -1.826) 2.142 2.384 ( -0.001 -0.137 -4.160) 4.162 2.506 ( -0.032 1.308 0.537) 1.414 2.535 ( -0.134 -0.465 1.096) 1.198 2.582 ( 0.383 1.783 -0.552) 1.905 2.607 ( -0.503 -1.799 0.430) 1.916 2.642 ( -1.114 1.075 -1.009) 1.848 2.652 ( 0.862 2.565 -2.633) 3.775 2.682 ( -0.661 -1.693 -0.986) 2.068 2.746 ( 1.204 -3.515 -2.603) 4.536 2.825 ( -0.876 1.914 1.163) 2.405 2.857 ( -0.166 -0.435 0.455) 0.651 2.983 ( -0.348 0.935 -1.106) 1.489 2.997 ( -0.451 -0.409 -1.141) 1.293 3.086 ( 0.515 0.590 0.272) 0.829 3.093 ( 0.011 0.293 0.958) 1.002 3.100 ( 0.049 0.208 0.463) 0.510 3.127 ( 0.170 -2.157 -0.054) 2.164 3.142 ( 0.549 0.434 -0.534) 0.881 3.157 ( 0.458 -0.579 0.413) 0.846 3.242 ( -0.764 0.465 0.302) 0.944 3.250 ( -0.474 -0.539 -0.056) 0.720 3.282 ( 0.084 0.966 -0.790) 1.251 3.308 ( 0.011 -1.581 -1.458) 2.150 3.326 ( -0.165 1.284 -0.032) 1.295 3.354 ( 0.781 -0.171 1.073) 1.338 3.376 ( 0.128 0.378 1.630) 1.678 3.398 ( -0.182 -1.301 1.202) 1.780 3.415 ( -0.233 0.341 0.314) 0.519 3.441 ( 1.157 -1.784 -0.505) 2.185 3.473 ( 1.302 1.273 -1.591) 2.418 3.491 ( 0.400 0.451 -0.831) 1.027 3.523 ( 0.163 1.780 0.660) 1.906 3.539 ( 0.149 -0.119 -0.532) 0.565 3.551 ( -0.411 -1.229 1.418) 1.921 3.570 ( 0.208 -1.320 0.259) 1.361 3.574 ( 0.109 0.054 -0.254) 0.282 3.589 ( 0.326 -1.419 0.699) 1.615 3.644 ( -0.526 2.960 0.684) 3.083 3.696 ( -1.069 -1.128 0.904) 1.798 3.717 ( 0.708 2.990 -1.458) 3.402 3.724 ( -0.889 0.611 -1.438) 1.797 3.750 ( 0.349 -0.631 0.139) 0.734 3.771 ( -0.338 -1.708 -1.156) 2.090 3.850 ( 0.395 1.036 0.528) 1.228 3.880 ( -0.124 -0.578 0.307) 0.666 3.904 ( -0.244 1.095 -0.354) 1.177 3.925 ( 0.250 0.163 0.183) 0.351 3.952 ( 0.184 0.979 -0.220) 1.020 3.998 ( -0.250 -2.677 -0.573) 2.749 4.048 ( 0.630 0.033 0.964) 1.152 4.057 ( 0.499 0.005 0.872) 1.005 4.083 ( 0.049 0.399 1.369) 1.427 4.104 ( -0.186 -1.008 1.030) 1.453 4.138 ( 0.332 0.563 -0.084) 0.659 4.147 ( 0.163 0.065 -0.213) 0.276 4.158 ( -0.578 1.039 0.245) 1.214 4.175 ( 0.111 -0.254 -0.086) 0.290 4.180 ( 0.091 1.254 -0.041) 1.258 4.200 ( 0.987 -1.085 0.268) 1.491 4.239 ( -0.274 -0.816 0.671) 1.091 4.245 ( -0.171 -0.741 0.083) 0.765 4.291 ( -0.163 0.912 -0.337) 0.986 4.302 ( -0.827 0.204 -0.082) 0.855 4.326 ( -0.415 1.739 0.394) 1.831 4.356 ( -0.433 -0.073 -0.153) 0.465 4.370 ( -0.217 1.026 -0.561) 1.189 4.390 ( -0.206 1.208 0.014) 1.226 4.410 ( -0.245 -1.593 -0.757) 1.780 4.432 ( -0.281 -2.257 -0.263) 2.290 4.453 ( -0.657 1.302 -0.382) 1.508 4.485 ( -0.003 -1.401 -0.619) 1.532 4.533 ( -0.030 1.694 0.769) 1.860 4.564 ( -0.311 -0.334 1.601) 1.665 4.577 ( 0.770 0.132 0.213) 0.809 4.578 ( -0.524 0.377 0.437) 0.779 4.617 ( 0.138 1.323 -0.927) 1.622 4.652 ( -0.473 -1.097 -0.378) 1.253 4.716 ( -1.005 -0.260 1.423) 1.762 4.737 ( -0.680 -1.338 -0.579) 1.609 4.784 ( 1.064 -0.923 3.374) 3.656 4.811 ( -0.776 -2.646 2.603) 3.792 4.848 ( -0.436 1.881 -3.048) 3.609 4.891 ( -0.704 -1.775 -3.777) 4.232 5.037 ( 0.653 0.626 1.523) 1.772 5.052 ( 0.403 -0.634 0.893) 1.167 5.130 ( 0.631 0.723 -0.179) 0.976 5.141 ( 0.698 0.397 -0.311) 0.861 5.224 ( -0.375 1.707 -2.155) 2.775 5.245 ( -0.924 -0.197 -1.668) 1.916 5.388 ( -0.484 0.756 -0.913) 1.280 5.394 ( -0.409 0.018 -0.842) 0.936 5.440 ( -0.359 1.602 2.461) 2.958 5.474 ( 2.457 -0.780 0.602) 2.647 5.531 ( -0.659 -0.075 -0.834) 1.066 5.537 ( -1.024 -0.642 0.114) 1.214 5.564 ( 1.248 0.319 -0.839) 1.538 5.577 ( 0.871 -0.411 0.297) 1.008 5.590 ( -0.648 0.284 -0.487) 0.859 5.599 ( -0.941 -0.300 -0.079) 0.991 5.727 ( 0.447 0.557 2.600) 2.697 5.757 ( 0.290 -1.523 0.929) 1.808 5.857 ( -0.142 0.587 -2.486) 2.558 5.862 ( -0.644 0.193 -2.173) 2.274 5.920 ( 1.929 -0.309 -0.258) 1.970 5.925 ( -0.426 -0.698 -0.263) 0.859 6.278 ( 0.932 1.351 2.915) 3.345 6.305 ( 0.471 -0.954 1.738) 2.038 12.239 ( -0.253 0.183 -1.806) 1.833 12.247 ( -0.975 -0.428 -2.414) 2.638 12.650 ( -0.405 2.377 3.968) 4.643 12.736 ( -1.221 -5.958 3.204) 6.874 12.936 ( 1.697 2.649 0.946) 3.285 12.992 ( 6.140 -2.825 1.313) 6.885 13.443 ( -0.785 0.906 1.052) 1.595 13.465 ( -0.308 -0.882 0.055) 0.935 13.971 ( 0.159 0.228 0.265) 0.384 13.976 ( 0.213 -0.265 0.101) 0.355 14.312 ( 0.112 0.024 0.869) 0.876 14.318 ( 0.195 -0.369 0.435) 0.603 14.615 ( -0.217 0.425 -0.258) 0.542 14.624 ( -0.099 -0.370 -0.540) 0.662 15.713 ( -0.072 0.578 0.042) 0.584 15.725 ( 0.073 -0.519 -0.373) 0.643 18.088 ( 0.049 1.997 0.036) 1.998 18.130 ( 1.222 -1.469 -1.766) 2.602 18.412 ( -1.203 5.145 -1.577) 5.514 18.490 ( -4.714 -2.444 -3.174) 6.186 36.560 ( 0.052 0.045 0.321) 0.329 36.561 ( 0.046 -0.039 0.276) 0.282 36.804 ( -0.163 0.295 -0.091) 0.349 36.812 ( -0.073 -0.348 -0.398) 0.533 ======================= Grid point 28 (16/28) ======================= q-point: ( 0.17 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 1.778 2.627 8.165) 8.760 0.531 ( 1.101 0.183 7.288) 7.373 0.657 ( 3.172 2.898 -2.003) 4.741 0.719 ( -2.739 3.313 -1.846) 4.678 0.769 ( 2.987 -3.807 2.107) 5.278 0.789 ( -2.456 -0.666 -3.435) 4.275 0.882 ( 0.567 3.005 -1.566) 3.436 0.897 ( 1.798 3.505 -1.381) 4.174 0.951 ( -1.150 -1.340 -0.404) 1.812 0.982 ( 0.045 1.655 2.070) 2.651 1.006 ( 1.507 -1.590 1.308) 2.552 1.026 ( -1.542 -0.022 -0.503) 1.622 1.055 ( -1.016 -0.190 1.513) 1.832 1.126 ( 0.507 -1.782 2.388) 3.022 1.140 ( 0.782 0.712 1.292) 1.669 1.161 ( 0.772 -1.406 -0.182) 1.614 1.175 ( 0.603 0.388 -1.065) 1.284 1.210 ( 0.536 -2.607 1.225) 2.929 1.395 ( 0.929 1.004 1.532) 2.054 1.406 ( 1.365 0.342 1.389) 1.977 1.419 ( -0.392 -0.129 1.410) 1.469 1.427 ( 0.131 -0.781 2.332) 2.463 1.471 ( 0.541 0.929 0.062) 1.077 1.477 ( -0.061 0.769 -0.491) 0.914 1.530 ( -1.215 -0.474 -0.189) 1.318 1.545 ( 0.273 -1.858 0.454) 1.932 1.576 ( 0.454 1.063 2.196) 2.481 1.595 ( -0.994 1.491 0.180) 1.801 1.606 ( 0.826 -1.173 2.072) 2.520 1.628 ( -0.171 -1.374 -0.050) 1.386 1.646 ( 0.919 -0.477 -0.075) 1.038 1.661 ( 0.428 -1.628 0.271) 1.705 1.667 ( 0.488 0.981 0.838) 1.380 1.686 ( -0.333 -1.040 -0.597) 1.245 1.695 ( -0.361 0.972 -0.483) 1.144 1.712 ( -1.445 -0.246 0.407) 1.521 1.726 ( -0.970 -0.268 -1.059) 1.461 1.736 ( -1.419 -1.192 1.758) 2.554 1.770 ( -0.357 0.996 0.482) 1.163 1.785 ( -0.147 0.748 0.092) 0.768 1.807 ( -0.610 0.241 0.011) 0.656 1.823 ( -1.664 -0.192 -0.363) 1.714 1.836 ( -0.841 0.608 -1.606) 1.912 1.857 ( -1.193 0.175 -1.126) 1.650 1.886 ( -0.418 -0.968 -1.056) 1.492 1.902 ( -0.422 -1.595 -2.402) 2.914 1.966 ( 0.267 -0.017 -1.080) 1.113 1.970 ( 0.349 -0.345 -0.819) 0.955 2.011 ( 0.205 1.536 -0.206) 1.563 2.042 ( 0.631 -0.751 0.697) 1.204 2.049 ( 0.544 2.361 0.073) 2.424 2.068 ( -0.436 -0.652 -0.584) 0.978 2.089 ( -1.506 -1.443 -2.333) 3.130 2.100 ( -0.116 -1.428 0.308) 1.465 2.125 ( -0.792 2.441 0.159) 2.571 2.164 ( -0.762 -0.682 0.030) 1.023 2.242 ( -0.083 0.446 -0.455) 0.642 2.263 ( -0.376 -1.200 -0.441) 1.333 2.273 ( -0.092 1.539 0.729) 1.706 2.303 ( 0.260 -0.853 1.033) 1.365 2.340 ( -0.044 0.281 -2.609) 2.625 2.347 ( -0.209 -0.055 -2.192) 2.203 2.518 ( -0.101 1.644 1.188) 2.030 2.544 ( -0.207 0.019 0.753) 0.781 2.583 ( 0.229 1.166 -0.385) 1.250 2.613 ( -0.027 -1.531 1.316) 2.020 2.621 ( 0.002 0.126 -0.542) 0.557 2.641 ( 0.554 1.088 -2.239) 2.551 2.663 ( 0.113 0.547 -1.004) 1.149 2.747 ( 1.571 -3.520 -1.805) 4.256 2.818 ( -1.085 1.793 0.776) 2.234 2.854 ( -0.435 -0.808 0.057) 0.920 2.971 ( -0.388 0.640 -0.199) 0.774 2.982 ( -0.411 -0.154 -0.299) 0.530 3.086 ( 0.153 0.706 -0.564) 0.916 3.099 ( 0.646 0.195 -0.446) 0.808 3.119 ( 0.117 -0.264 1.400) 1.430 3.136 ( 0.639 -1.652 0.234) 1.787 3.143 ( 0.119 1.088 -0.184) 1.109 3.170 ( 0.387 -0.668 0.197) 0.797 3.236 ( -0.452 -0.110 0.333) 0.572 3.243 ( -0.288 -0.399 0.069) 0.496 3.279 ( 0.233 0.240 -0.456) 0.566 3.292 ( 0.075 -0.950 -1.411) 1.703 3.325 ( -0.104 1.651 0.276) 1.678 3.371 ( 0.013 -1.898 0.215) 1.910 3.390 ( 0.418 0.542 0.435) 0.811 3.403 ( -0.536 0.007 1.075) 1.201 3.412 ( -0.176 1.244 0.254) 1.282 3.448 ( 0.710 -0.589 -1.023) 1.378 3.470 ( -0.230 1.407 -0.594) 1.544 3.486 ( 0.675 -0.435 -1.630) 1.817 3.528 ( -0.301 0.763 0.646) 1.045 3.539 ( 0.307 -0.335 -0.353) 0.575 3.551 ( -0.472 -1.773 0.152) 1.841 3.561 ( -0.148 -1.274 -0.855) 1.542 3.590 ( 0.129 0.734 1.575) 1.742 3.609 ( 0.024 -1.004 1.382) 1.708 3.645 ( -0.398 2.091 0.892) 2.308 3.684 ( -0.863 -1.946 -0.031) 2.129 3.700 ( -0.105 1.810 -0.190) 1.823 3.717 ( 0.780 3.696 -1.049) 3.920 3.752 ( -0.184 0.562 -0.071) 0.595 3.769 ( 1.047 -3.010 -0.907) 3.313 3.863 ( 0.100 0.938 0.770) 1.218 3.877 ( -0.173 1.219 -0.433) 1.305 3.899 ( -0.384 -0.014 0.554) 0.674 3.932 ( 0.210 -1.260 0.312) 1.315 3.956 ( 0.607 -0.147 -0.143) 0.640 3.981 ( -0.301 -2.135 -1.437) 2.591 4.058 ( -0.199 1.262 -0.011) 1.277 4.064 ( 0.151 0.312 0.143) 0.375 4.102 ( 0.185 0.653 1.220) 1.396 4.118 ( 0.235 -0.870 1.193) 1.495 4.140 ( 0.146 0.299 -0.176) 0.377 4.145 ( 0.123 -0.241 -0.584) 0.643 4.155 ( -0.555 0.710 0.931) 1.296 4.172 ( -0.258 1.016 -0.650) 1.233 4.180 ( -0.371 -0.211 0.522) 0.675 4.209 ( -0.441 -1.768 -1.532) 2.381 4.240 ( 0.405 -0.882 -0.019) 0.971 4.246 ( 0.733 -1.091 0.708) 1.493 4.277 ( -0.603 0.628 0.486) 0.997 4.288 ( -0.598 -0.139 0.066) 0.617 4.330 ( -0.590 2.032 0.766) 2.250 4.356 ( -0.617 0.516 0.704) 1.069 4.366 ( 0.574 0.674 0.591) 1.064 4.378 ( -0.380 0.063 -0.747) 0.840 4.411 ( 0.297 -0.394 -0.072) 0.498 4.424 ( -0.383 -0.347 0.023) 0.517 4.436 ( -0.283 1.659 -0.217) 1.697 4.481 ( 0.530 -1.633 -0.627) 1.828 4.542 ( -0.114 0.902 1.446) 1.708 4.567 ( -0.827 -0.196 1.046) 1.348 4.573 ( -0.169 0.785 0.206) 0.829 4.597 ( 0.288 0.377 0.248) 0.535 4.608 ( 0.098 -0.462 -0.870) 0.990 4.644 ( -0.053 -1.388 -0.642) 1.531 4.719 ( -0.402 -0.408 0.677) 0.886 4.728 ( -0.204 -1.124 1.814) 2.144 4.800 ( -0.606 0.728 -1.212) 1.538 4.825 ( 0.312 -1.447 1.695) 2.250 4.849 ( 0.393 -0.294 -2.016) 2.075 4.858 ( 0.740 -0.881 0.808) 1.406 5.048 ( 0.039 0.002 0.161) 0.166 5.055 ( -0.579 -0.647 0.409) 0.960 5.133 ( -0.588 0.745 -0.240) 0.979 5.136 ( -0.869 0.679 -0.122) 1.109 5.198 ( -0.478 1.096 -1.142) 1.653 5.214 ( -0.727 0.027 -0.820) 1.096 5.384 ( 0.398 0.850 0.077) 0.942 5.390 ( 0.602 0.183 -0.180) 0.654 5.422 ( -2.644 2.709 0.754) 3.860 5.493 ( -1.838 -2.992 -0.750) 3.591 5.524 ( 0.346 0.538 -0.470) 0.794 5.534 ( 0.866 -0.231 1.075) 1.400 5.553 ( -0.641 0.653 -0.994) 1.351 5.572 ( -0.399 -0.648 -0.143) 0.774 5.590 ( 1.078 1.266 0.048) 1.663 5.613 ( 1.493 -0.429 0.343) 1.591 5.735 ( -1.442 -0.025 1.062) 1.791 5.758 ( -1.136 -1.361 0.659) 1.891 5.836 ( 0.196 0.225 -1.444) 1.475 5.839 ( 0.127 0.010 -1.478) 1.483 5.918 ( -0.056 1.326 -0.238) 1.348 5.955 ( 1.882 -1.951 -0.546) 2.765 6.321 ( 0.875 0.290 1.169) 1.489 6.323 ( 0.651 0.163 0.600) 0.900 12.214 ( -0.491 0.438 -0.980) 1.181 12.226 ( 0.228 -0.618 -0.729) 0.982 12.676 ( -0.821 0.675 3.396) 3.558 12.719 ( -1.771 -3.399 0.288) 3.844 12.966 ( -0.062 4.519 0.798) 4.590 13.056 ( 1.705 -4.014 -2.549) 5.051 13.431 ( -1.683 0.795 1.077) 2.150 13.448 ( -1.380 -0.652 -0.051) 1.527 13.977 ( 0.210 0.203 0.125) 0.317 13.981 ( 0.309 -0.214 -0.095) 0.388 14.322 ( 0.198 0.030 0.461) 0.503 14.325 ( 0.243 -0.184 0.216) 0.374 14.610 ( -0.168 0.360 0.005) 0.397 14.617 ( -0.035 -0.330 -0.347) 0.480 15.714 ( 0.057 0.420 0.143) 0.448 15.723 ( 0.152 -0.401 -0.345) 0.551 18.094 ( 0.585 2.065 -0.014) 2.146 18.133 ( 1.449 -1.091 -1.911) 2.635 18.383 ( -1.881 2.254 2.134) 3.630 18.419 ( -1.484 -0.841 -0.454) 1.765 36.564 ( 0.125 0.016 0.182) 0.222 36.565 ( 0.106 -0.005 0.150) 0.184 36.801 ( -0.128 0.240 0.047) 0.276 36.807 ( -0.041 -0.267 -0.259) 0.374 ======================= Grid point 29 (17/28) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( -1.633 3.098 0.595) 3.553 0.613 ( 1.221 -0.180 -0.156) 1.244 0.673 ( 0.385 1.098 0.971) 1.515 0.687 ( 2.741 0.148 0.031) 2.745 0.769 ( 0.709 2.052 -0.028) 2.172 0.834 ( 0.841 -0.123 2.298) 2.450 0.870 ( -0.634 3.761 0.703) 3.878 0.906 ( 0.220 -0.872 -4.234) 4.329 0.918 ( 1.026 -1.863 -0.783) 2.266 0.947 ( -3.088 0.728 0.041) 3.172 0.999 ( -0.055 -1.753 -3.485) 3.902 1.037 ( -0.094 0.163 2.186) 2.194 1.047 ( -1.312 1.191 -1.198) 2.139 1.132 ( -0.333 -1.900 -1.474) 2.427 1.154 ( 0.275 0.471 -0.823) 0.987 1.170 ( 0.722 -0.244 -1.314) 1.519 1.185 ( 0.754 -0.175 0.349) 0.849 1.200 ( -0.164 -1.147 -2.165) 2.456 1.406 ( 0.586 0.235 -0.760) 0.988 1.411 ( -0.152 -0.123 -0.460) 0.500 1.433 ( -0.004 0.996 -0.027) 0.996 1.454 ( -0.958 -0.326 -1.175) 1.551 1.456 ( 0.397 -0.019 0.100) 0.410 1.467 ( -0.194 -0.354 -1.289) 1.351 1.501 ( -0.658 1.726 -0.876) 2.044 1.550 ( 0.043 -2.451 -0.447) 2.492 1.576 ( -1.012 1.519 0.323) 1.853 1.587 ( -0.705 1.785 0.162) 1.926 1.601 ( -0.871 -1.017 -0.953) 1.644 1.625 ( -0.332 -1.369 -1.218) 1.862 1.651 ( 0.579 0.661 -0.687) 1.115 1.669 ( -0.445 -0.627 -0.910) 1.191 1.670 ( 0.668 -0.467 -0.088) 0.820 1.675 ( -0.586 -0.304 -0.155) 0.678 1.688 ( -0.287 -0.654 -1.081) 1.296 1.703 ( -0.282 -0.588 -0.281) 0.710 1.709 ( 0.390 0.112 0.613) 0.735 1.728 ( -2.012 0.163 -0.617) 2.111 1.753 ( -1.089 -0.942 0.258) 1.462 1.756 ( -2.705 -0.477 -2.048) 3.426 1.799 ( 0.656 0.571 1.468) 1.706 1.811 ( 0.298 -0.605 0.420) 0.794 1.844 ( 0.226 0.691 2.368) 2.477 1.854 ( 0.166 0.801 3.398) 3.496 1.867 ( -1.172 -0.852 0.147) 1.457 1.892 ( 0.567 -2.605 0.478) 2.708 1.978 ( 0.898 0.420 1.432) 1.742 1.986 ( 0.537 -0.215 2.007) 2.089 2.018 ( 0.414 1.421 -0.686) 1.631 2.039 ( 0.169 0.964 -0.571) 1.133 2.048 ( -0.546 0.039 -0.480) 0.728 2.065 ( 0.067 -0.700 0.634) 0.946 2.081 ( 0.641 0.388 2.493) 2.604 2.117 ( -0.953 -0.928 4.245) 4.449 2.134 ( 0.785 1.204 0.964) 1.730 2.160 ( -0.287 -0.087 0.731) 0.790 2.238 ( 0.001 0.575 0.180) 0.603 2.258 ( -0.055 -1.588 0.252) 1.608 2.270 ( -0.620 1.207 -0.694) 1.524 2.289 ( -0.368 -0.210 -2.231) 2.271 2.329 ( 0.546 0.864 -0.052) 1.023 2.350 ( 0.708 -0.750 0.967) 1.414 2.516 ( -0.625 1.662 -0.176) 1.784 2.539 ( -0.248 0.167 -0.841) 0.892 2.583 ( -0.076 0.697 0.170) 0.722 2.617 ( 0.571 0.934 -0.480) 1.195 2.624 ( -0.489 -1.599 -0.607) 1.779 2.640 ( 0.347 -2.320 1.837) 2.980 2.676 ( 1.600 3.204 0.490) 3.615 2.758 ( 1.474 -2.771 -1.163) 3.347 2.811 ( -0.767 1.193 1.073) 1.778 2.847 ( -0.608 -1.349 0.416) 1.537 2.966 ( -0.152 0.607 0.447) 0.769 2.978 ( -0.197 -0.090 0.633) 0.669 3.086 ( 0.288 0.716 -0.154) 0.787 3.103 ( 0.316 -0.438 -0.418) 0.683 3.121 ( 0.263 0.533 -1.144) 1.289 3.138 ( -0.323 -0.058 -0.599) 0.683 3.150 ( 0.424 -0.002 0.253) 0.494 3.170 ( -0.018 -0.788 -0.647) 1.020 3.234 ( -0.512 -0.410 -0.364) 0.750 3.237 ( -0.159 -0.995 0.905) 1.354 3.284 ( 0.626 0.376 0.076) 0.734 3.293 ( 0.391 0.090 0.672) 0.783 3.327 ( -0.085 1.240 0.621) 1.389 3.359 ( -0.350 -1.889 -1.426) 2.392 3.398 ( -0.337 -0.057 -0.166) 0.380 3.402 ( 0.047 -0.210 -0.273) 0.347 3.413 ( 0.848 2.558 -0.901) 2.841 3.447 ( 0.453 -0.042 -0.801) 0.921 3.452 ( -0.836 2.164 -0.762) 2.442 3.490 ( 0.542 -1.696 0.378) 1.820 3.530 ( -0.248 -0.305 0.582) 0.703 3.534 ( -0.756 -0.351 0.069) 0.836 3.544 ( -0.139 -1.451 -0.373) 1.505 3.553 ( 0.069 -1.374 -0.552) 1.482 3.599 ( -0.443 0.688 0.061) 0.820 3.604 ( -0.217 0.059 -0.835) 0.865 3.652 ( -0.248 1.185 1.173) 1.686 3.677 ( -0.635 -1.240 1.532) 2.070 3.715 ( 0.258 1.532 1.704) 2.306 3.718 ( 0.929 3.700 -1.242) 4.012 3.746 ( 0.057 0.380 -0.825) 0.910 3.778 ( 0.929 -2.297 -0.677) 2.569 3.863 ( -0.197 0.645 -0.045) 0.676 3.871 ( -0.103 1.173 -0.496) 1.278 3.899 ( -0.385 -0.074 0.532) 0.661 3.935 ( 0.146 -2.692 -0.547) 2.751 3.962 ( -0.289 -0.697 -0.668) 1.008 3.969 ( 0.627 -1.255 -0.088) 1.406 4.052 ( -0.224 1.610 -0.289) 1.651 4.063 ( -0.051 0.212 -0.160) 0.270 4.108 ( -0.245 0.864 -0.485) 1.020 4.124 ( -0.138 -0.500 -0.360) 0.631 4.135 ( -0.640 0.085 0.289) 0.708 4.147 ( 0.162 -0.671 0.023) 0.691 4.154 ( 0.009 1.017 -0.288) 1.057 4.160 ( -0.064 0.477 0.642) 0.802 4.181 ( 0.034 -1.217 -1.459) 1.900 4.184 ( -0.081 -1.237 0.312) 1.278 4.241 ( -0.005 0.548 -0.200) 0.584 4.268 ( 0.189 -1.417 0.438) 1.495 4.279 ( -0.264 0.445 0.642) 0.824 4.289 ( -0.353 -0.283 1.035) 1.130 4.320 ( -0.531 2.044 0.567) 2.186 4.349 ( -0.538 0.174 0.183) 0.594 4.377 ( 0.438 0.430 0.210) 0.649 4.383 ( -0.036 0.132 1.047) 1.056 4.411 ( 0.074 1.124 -0.091) 1.130 4.422 ( 0.069 0.309 0.486) 0.580 4.445 ( 0.242 0.652 0.833) 1.085 4.488 ( 0.498 -2.008 -0.375) 2.102 4.554 ( -0.192 0.079 0.704) 0.733 4.561 ( -0.580 0.017 0.404) 0.707 4.570 ( -0.528 1.118 -0.810) 1.478 4.589 ( -0.449 0.687 -0.673) 1.062 4.597 ( 0.344 0.398 -0.619) 0.813 4.653 ( 1.104 -3.325 0.714) 3.576 4.718 ( -0.836 0.397 0.241) 0.956 4.735 ( -0.966 -0.977 0.029) 1.374 4.789 ( -0.140 0.805 0.830) 1.165 4.827 ( -0.311 -2.546 -0.345) 2.588 4.852 ( 0.523 1.665 1.123) 2.076 4.883 ( 1.082 -1.124 0.091) 1.563 5.046 ( -0.824 -0.034 0.274) 0.869 5.050 ( 0.137 -0.621 -0.343) 0.723 5.105 ( -0.917 1.052 -1.077) 1.763 5.116 ( -0.993 -0.080 -1.037) 1.438 5.190 ( 0.022 1.526 0.569) 1.629 5.214 ( 0.030 0.029 1.771) 1.772 5.376 ( -1.626 3.031 -0.257) 3.449 5.405 ( 0.780 0.428 1.074) 1.395 5.415 ( 1.031 -0.429 1.089) 1.559 5.445 ( -1.638 -2.796 -1.794) 3.704 5.508 ( -0.840 1.058 -0.533) 1.452 5.522 ( -0.731 -0.326 -1.576) 1.768 5.574 ( 1.242 0.382 1.010) 1.646 5.584 ( 1.271 -0.179 0.376) 1.337 5.604 ( 0.182 2.121 0.025) 2.129 5.637 ( 0.678 0.447 0.338) 0.880 5.714 ( -1.167 -1.342 -0.409) 1.825 5.733 ( -1.737 -2.154 -0.660) 2.845 5.839 ( 0.445 0.177 1.474) 1.550 5.844 ( 0.678 -0.282 1.300) 1.493 5.915 ( 0.101 2.353 -0.584) 2.427 5.966 ( 0.617 -2.244 -1.139) 2.591 6.320 ( 0.109 1.088 -1.326) 1.719 6.342 ( 0.653 -0.871 -0.923) 1.428 12.212 ( 0.215 0.900 0.988) 1.354 12.234 ( 0.537 -1.060 0.896) 1.489 12.684 ( -2.090 -0.125 1.874) 2.810 12.689 ( -1.824 -0.640 -0.691) 2.053 12.944 ( -0.361 3.785 -3.160) 4.944 13.026 ( 0.759 -3.581 -5.454) 6.568 13.417 ( -1.378 0.595 1.460) 2.094 13.429 ( -1.088 -0.435 0.656) 1.343 13.979 ( 0.087 0.160 -0.158) 0.241 13.983 ( 0.226 -0.214 -0.394) 0.502 14.325 ( 0.009 0.113 -0.269) 0.292 14.328 ( 0.119 -0.123 -0.363) 0.402 14.611 ( -0.018 0.280 0.508) 0.580 14.617 ( 0.143 -0.288 0.148) 0.354 15.717 ( 0.034 0.297 0.226) 0.375 15.724 ( 0.218 -0.296 -0.164) 0.402 18.104 ( 0.560 1.909 -0.023) 1.989 18.139 ( 1.404 -0.977 -1.690) 2.405 18.391 ( -1.469 0.789 3.992) 4.326 18.414 ( -0.162 -0.918 1.519) 1.782 36.566 ( 0.031 0.025 -0.123) 0.129 36.566 ( 0.037 0.006 -0.123) 0.129 36.802 ( -0.065 0.202 0.329) 0.391 36.806 ( 0.077 -0.210 0.067) 0.234 ======================= Grid point 30 (18/28) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( -4.225 4.487 -2.729) 6.740 0.572 ( -2.520 -1.355 -3.851) 4.797 0.666 ( -4.942 3.089 -11.698) 13.069 0.714 ( 0.278 2.870 0.700) 2.967 0.759 ( 2.883 -1.694 -1.018) 3.495 0.821 ( -1.444 -4.414 -5.664) 7.325 0.855 ( 0.717 1.683 -4.530) 4.885 0.874 ( -1.592 0.515 2.374) 2.904 0.892 ( -0.622 0.191 0.718) 0.969 0.919 ( -0.277 2.338 -0.050) 2.355 0.986 ( 1.065 -1.625 1.925) 2.735 1.039 ( 1.248 -2.002 1.059) 2.586 1.067 ( 0.301 2.520 2.819) 3.793 1.121 ( -0.389 -2.233 -0.280) 2.284 1.140 ( -0.317 0.912 -0.660) 1.169 1.156 ( 0.558 -0.214 -1.605) 1.713 1.190 ( 0.338 0.191 -0.948) 1.024 1.199 ( 0.341 -0.971 -0.207) 1.049 1.387 ( -1.595 0.869 -0.819) 1.992 1.404 ( -0.685 -0.277 -1.027) 1.265 1.422 ( -0.610 0.679 -0.829) 1.233 1.426 ( 0.037 -0.304 -0.599) 0.672 1.449 ( -0.355 0.694 -1.497) 1.688 1.461 ( 0.494 -0.402 -0.756) 0.989 1.489 ( 0.258 1.864 -0.826) 2.055 1.530 ( -0.611 -1.214 -2.876) 3.181 1.569 ( -0.281 0.648 0.163) 0.725 1.570 ( -0.930 0.180 0.368) 1.016 1.593 ( 0.257 -0.429 -0.110) 0.512 1.615 ( -0.149 -1.544 0.565) 1.651 1.647 ( -0.489 0.987 -0.402) 1.173 1.657 ( 0.505 0.239 -0.237) 0.607 1.664 ( -0.352 -0.354 -0.177) 0.530 1.675 ( 0.157 0.401 -0.951) 1.044 1.680 ( -0.095 0.045 -0.068) 0.125 1.687 ( -0.637 0.377 -0.066) 0.743 1.703 ( -1.123 -0.880 -0.839) 1.655 1.709 ( 0.927 -0.246 0.085) 0.963 1.725 ( 0.424 -0.469 -0.033) 0.633 1.745 ( -0.312 -2.522 -0.063) 2.542 1.795 ( -0.024 0.138 -2.873) 2.877 1.807 ( 0.239 -0.946 -1.867) 2.107 1.836 ( -0.837 0.997 0.244) 1.324 1.862 ( -0.438 -1.233 0.261) 1.334 1.897 ( -0.100 0.709 2.553) 2.652 1.925 ( 0.765 -2.085 2.047) 3.020 2.002 ( 0.113 0.649 1.387) 1.535 2.013 ( 0.333 0.442 1.185) 1.308 2.026 ( 0.894 0.597 0.315) 1.120 2.052 ( 0.284 0.086 0.903) 0.950 2.070 ( 0.562 0.783 1.674) 1.932 2.077 ( -0.029 -1.699 2.352) 2.902 2.103 ( 0.172 1.772 0.343) 1.813 2.145 ( 0.067 -0.520 0.934) 1.071 2.158 ( 0.314 1.180 3.067) 3.302 2.184 ( 0.333 -0.900 3.495) 3.624 2.234 ( -0.116 0.909 -1.039) 1.386 2.251 ( 0.137 -1.015 -1.657) 1.948 2.264 ( 0.110 0.626 1.682) 1.798 2.279 ( 0.231 -0.741 0.707) 1.050 2.348 ( 0.785 1.593 0.901) 1.991 2.375 ( 1.149 -0.601 0.696) 1.472 2.506 ( -0.326 1.425 0.309) 1.494 2.527 ( -0.092 0.159 -0.495) 0.528 2.586 ( 0.004 0.428 0.637) 0.767 2.616 ( -0.776 -2.073 1.107) 2.475 2.622 ( 0.847 1.780 -0.796) 2.126 2.664 ( 0.433 -2.124 1.200) 2.478 2.710 ( 1.042 2.542 0.988) 2.919 2.769 ( 0.962 -1.347 -0.820) 1.847 2.811 ( -0.396 0.574 0.356) 0.783 2.842 ( -0.677 -2.010 0.703) 2.235 2.978 ( 0.412 0.572 1.482) 1.641 2.990 ( 0.251 -0.111 1.619) 1.642 3.086 ( -0.212 0.126 -1.098) 1.125 3.091 ( -0.212 0.023 -0.910) 0.934 3.117 ( -0.651 0.629 -1.099) 1.424 3.121 ( 0.683 1.004 -0.594) 1.351 3.155 ( 0.484 -0.819 -0.745) 1.208 3.159 ( -0.221 -1.700 -1.207) 2.097 3.230 ( -0.258 0.475 1.123) 1.246 3.248 ( -0.091 -1.149 1.394) 1.808 3.291 ( 0.164 0.756 -0.178) 0.794 3.308 ( 0.178 0.180 0.737) 0.780 3.334 ( -0.309 -0.165 -1.061) 1.117 3.341 ( 0.229 0.176 0.866) 0.913 3.384 ( -0.214 -0.146 -1.502) 1.524 3.389 ( -0.531 -0.613 -0.460) 0.933 3.411 ( 0.058 2.116 -1.998) 2.911 3.433 ( 1.027 1.034 -2.812) 3.167 3.456 ( 0.196 1.161 1.455) 1.872 3.507 ( 0.824 -1.748 0.382) 1.970 3.517 ( -1.020 -1.006 -0.158) 1.441 3.526 ( -0.657 -1.515 -0.721) 1.802 3.540 ( -0.153 0.076 0.397) 0.432 3.552 ( 0.214 -0.596 -0.029) 0.634 3.587 ( -0.262 0.375 -0.462) 0.650 3.593 ( -0.387 -0.007 -0.420) 0.572 3.658 ( -0.195 1.820 0.591) 1.924 3.687 ( -0.555 -0.248 1.858) 1.955 3.712 ( 0.482 2.124 -1.444) 2.614 3.734 ( 0.032 1.092 -0.658) 1.276 3.747 ( 0.135 0.001 1.889) 1.894 3.786 ( 0.475 -1.008 0.073) 1.117 3.858 ( -0.256 1.034 -0.786) 1.324 3.868 ( 0.334 -0.264 0.286) 0.513 3.898 ( -0.061 0.089 0.183) 0.212 3.926 ( 0.288 -2.124 -1.435) 2.579 3.953 ( -0.473 -0.283 0.205) 0.588 3.978 ( 0.372 -1.852 0.040) 1.889 4.043 ( 0.007 1.211 -1.412) 1.860 4.059 ( -0.083 -0.064 -0.915) 0.921 4.091 ( -0.540 0.488 -0.541) 0.907 4.111 ( -0.629 -0.957 -0.302) 1.184 4.133 ( -0.157 0.864 0.006) 0.878 4.149 ( 0.373 -0.537 0.040) 0.655 4.156 ( 0.348 0.663 -0.330) 0.818 4.168 ( -0.185 -0.380 0.376) 0.566 4.181 ( 1.012 0.139 -0.089) 1.025 4.191 ( -0.106 -0.240 0.916) 0.953 4.234 ( -0.288 0.871 -0.597) 1.095 4.257 ( -0.694 -0.310 -0.938) 1.208 4.279 ( -0.393 -0.163 0.279) 0.509 4.288 ( -0.227 -0.686 0.135) 0.735 4.330 ( -0.214 1.329 1.594) 2.086 4.353 ( 0.182 0.177 1.181) 1.208 4.386 ( -0.136 0.259 0.734) 0.791 4.389 ( -0.033 0.284 0.505) 0.580 4.417 ( 0.258 1.278 0.553) 1.417 4.430 ( 0.017 0.082 0.421) 0.429 4.447 ( -0.415 0.094 -0.090) 0.435 4.480 ( -0.472 -2.328 -0.939) 2.554 4.534 ( -1.112 1.121 -0.828) 1.782 4.543 ( -1.075 0.185 -0.529) 1.213 4.577 ( 1.498 1.321 0.250) 2.013 4.593 ( 1.147 -0.079 0.953) 1.493 4.614 ( 0.218 1.533 1.074) 1.884 4.679 ( 0.438 -4.088 1.018) 4.235 4.691 ( -1.512 0.601 -0.984) 1.901 4.707 ( -1.443 -0.462 -0.513) 1.600 4.793 ( -0.078 -0.072 -0.758) 0.766 4.813 ( -0.403 -1.839 -0.856) 2.068 4.880 ( 0.257 1.165 1.735) 2.105 4.896 ( 0.206 -0.207 0.973) 1.016 5.039 ( -0.135 0.515 0.646) 0.837 5.054 ( 0.949 -0.786 -0.641) 1.389 5.081 ( -0.429 0.609 -1.489) 1.665 5.096 ( 0.020 -0.625 -0.799) 1.015 5.207 ( 0.399 2.048 1.659) 2.666 5.241 ( 0.299 -0.185 2.321) 2.347 5.350 ( -0.497 2.730 -1.019) 2.956 5.415 ( 0.652 -2.666 -2.155) 3.490 5.433 ( 0.354 0.741 2.169) 2.320 5.451 ( 0.706 -0.907 2.455) 2.711 5.489 ( -0.701 0.964 -0.922) 1.507 5.497 ( -0.222 -0.026 -1.455) 1.472 5.592 ( 0.127 0.760 0.158) 0.786 5.600 ( -0.650 0.160 0.371) 0.765 5.611 ( 1.193 1.985 0.491) 2.367 5.637 ( -0.747 1.283 -0.176) 1.495 5.695 ( -1.595 -2.092 -1.120) 2.859 5.699 ( 0.763 -2.743 -1.076) 3.044 5.874 ( 0.526 0.148 2.499) 2.558 5.880 ( 0.769 -0.422 2.338) 2.497 5.916 ( 0.614 2.007 0.553) 2.170 5.958 ( 0.189 -1.722 -1.503) 2.294 6.300 ( -0.163 0.944 -2.237) 2.433 6.322 ( -0.752 -0.991 -2.704) 2.977 12.241 ( 0.815 0.765 2.766) 2.983 12.259 ( 0.373 -0.845 2.154) 2.344 12.634 ( -1.906 0.316 -3.543) 4.035 12.637 ( -2.683 0.072 -2.480) 3.654 12.913 ( 0.140 3.601 -2.321) 4.287 12.997 ( 2.298 -3.976 -4.519) 6.443 13.415 ( -0.625 0.552 1.207) 1.467 13.427 ( -0.097 -0.491 0.757) 0.908 13.977 ( -0.083 0.165 -0.329) 0.377 13.981 ( 0.070 -0.230 -0.526) 0.578 14.318 ( -0.305 0.226 -0.552) 0.670 14.322 ( -0.105 -0.166 -0.630) 0.659 14.617 ( -0.022 0.242 0.685) 0.726 14.624 ( 0.190 -0.292 0.400) 0.530 15.719 ( -0.121 0.344 0.231) 0.431 15.727 ( 0.211 -0.340 -0.036) 0.402 18.109 ( 0.037 1.779 -0.022) 1.779 18.143 ( 1.010 -1.094 -1.538) 2.141 18.404 ( -2.013 1.620 4.067) 4.818 18.441 ( 1.017 -1.650 2.597) 3.240 36.563 ( -0.096 0.023 -0.267) 0.284 36.563 ( -0.074 0.025 -0.250) 0.262 36.805 ( -0.068 0.239 0.434) 0.500 36.810 ( 0.154 -0.238 0.242) 0.373 ======================= Grid point 31 (19/28) ======================= q-point: (-0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.379 ( -7.782 2.727 -3.440) 8.935 0.424 ( -4.044 11.276 -7.195) 13.974 0.483 ( -2.437 -5.416 -3.356) 6.821 0.671 ( -0.633 -7.281 -7.373) 10.381 0.735 ( 0.328 5.683 0.946) 5.770 0.821 ( -2.207 7.229 2.291) 7.898 0.855 ( 0.602 -3.610 1.322) 3.892 0.891 ( 1.580 0.253 2.013) 2.571 0.925 ( 0.420 -0.992 2.219) 2.467 0.925 ( 1.775 1.757 0.289) 2.514 1.019 ( 1.604 -2.875 -0.567) 3.341 1.044 ( -2.254 -4.098 -1.448) 4.896 1.077 ( -0.331 1.372 -0.023) 1.411 1.107 ( 0.442 -0.272 -1.230) 1.335 1.147 ( -0.047 0.643 1.156) 1.323 1.161 ( -0.170 -0.698 0.237) 0.756 1.185 ( 0.451 0.537 -0.506) 0.865 1.195 ( 0.143 -0.464 -0.599) 0.771 1.359 ( -1.431 1.210 0.427) 1.922 1.370 ( -1.852 0.239 -0.191) 1.877 1.408 ( -0.539 1.022 -0.180) 1.169 1.416 ( -0.628 -0.474 -0.209) 0.814 1.435 ( 0.246 0.255 -0.850) 0.921 1.454 ( 0.034 -1.016 -1.428) 1.753 1.488 ( -0.495 1.323 -1.737) 2.239 1.497 ( 1.051 1.048 -0.011) 1.484 1.565 ( -0.327 -0.990 1.082) 1.502 1.574 ( 0.161 -0.523 0.540) 0.769 1.596 ( -0.009 -0.413 -0.083) 0.422 1.620 ( -0.075 -1.319 0.886) 1.591 1.641 ( -0.257 1.133 -0.112) 1.167 1.652 ( -0.219 0.168 -0.731) 0.781 1.674 ( 0.092 0.157 0.466) 0.500 1.679 ( 0.631 1.923 0.382) 2.060 1.682 ( 0.867 0.613 0.260) 1.093 1.692 ( 0.914 0.155 0.483) 1.045 1.712 ( 0.924 -2.504 0.948) 2.832 1.719 ( 0.863 -0.424 -0.546) 1.106 1.735 ( 1.423 0.243 -0.329) 1.481 1.747 ( 0.313 -1.644 0.400) 1.721 1.763 ( 0.800 0.509 -3.237) 3.373 1.787 ( 0.771 -1.053 -2.318) 2.660 1.842 ( 0.282 0.161 1.083) 1.130 1.863 ( 0.113 -1.243 0.467) 1.333 1.908 ( -0.895 1.059 1.670) 2.170 1.949 ( 0.230 -2.406 0.934) 2.591 2.015 ( -0.258 0.847 0.828) 1.212 2.022 ( -0.167 0.527 0.230) 0.599 2.040 ( 0.009 -0.354 0.706) 0.790 2.055 ( -0.104 -0.463 -0.548) 0.724 2.082 ( 0.001 1.224 0.698) 1.409 2.085 ( 0.003 0.654 -1.405) 1.550 2.101 ( -0.635 -0.099 0.556) 0.849 2.137 ( -0.047 -0.927 -1.758) 1.988 2.196 ( 0.266 0.628 2.070) 2.179 2.210 ( 0.076 0.057 0.612) 0.620 2.237 ( 0.212 0.691 1.530) 1.692 2.255 ( 0.891 -0.887 -0.202) 1.274 2.283 ( 0.098 0.212 0.681) 0.720 2.292 ( 0.303 -0.681 0.687) 1.014 2.365 ( 0.511 2.365 0.294) 2.437 2.399 ( 1.572 -0.562 -0.492) 1.740 2.512 ( 0.167 0.680 0.537) 0.883 2.526 ( 0.032 0.103 0.088) 0.140 2.593 ( -0.123 1.109 0.217) 1.136 2.617 ( -1.017 -1.719 1.915) 2.767 2.638 ( 1.264 0.906 0.287) 1.582 2.679 ( 0.202 -1.940 0.795) 2.107 2.723 ( 0.162 1.943 -0.932) 2.161 2.770 ( 0.947 -0.825 -2.003) 2.364 2.807 ( -0.533 0.994 1.200) 1.647 2.839 ( -0.420 -2.145 0.744) 2.308 3.002 ( 0.302 0.523 1.182) 1.327 3.014 ( 0.277 -0.135 1.366) 1.401 3.064 ( -0.507 0.884 -0.565) 1.165 3.083 ( 0.083 -0.883 -0.953) 1.301 3.103 ( -0.076 0.737 -0.301) 0.800 3.126 ( 0.785 1.277 -0.956) 1.778 3.139 ( -0.441 -2.088 -0.938) 2.331 3.155 ( 0.503 -1.141 -0.784) 1.473 3.244 ( -0.296 0.747 2.007) 2.162 3.254 ( -0.567 -0.087 0.742) 0.938 3.293 ( 0.067 0.852 0.294) 0.904 3.304 ( -0.097 -0.850 -0.865) 1.216 3.331 ( 0.244 1.300 1.011) 1.665 3.358 ( -0.133 -0.505 0.320) 0.613 3.366 ( -0.171 -0.128 -0.614) 0.650 3.377 ( -0.115 -1.155 -0.628) 1.320 3.386 ( 0.032 2.258 -2.110) 3.091 3.425 ( 1.317 -0.078 -2.317) 2.666 3.477 ( 0.241 0.910 1.003) 1.376 3.493 ( -0.516 -0.291 -0.832) 1.021 3.507 ( -0.376 -0.671 -0.606) 0.979 3.526 ( 0.986 -1.225 -0.215) 1.587 3.545 ( -0.152 -0.496 0.768) 0.927 3.557 ( 0.163 0.010 0.211) 0.267 3.579 ( -0.571 0.157 0.445) 0.741 3.589 ( 0.220 -0.529 -0.513) 0.769 3.657 ( -0.235 2.056 -0.033) 2.069 3.694 ( -0.674 1.008 1.544) 1.964 3.708 ( 0.634 1.748 -0.907) 2.069 3.729 ( 0.344 -0.437 -0.598) 0.817 3.763 ( -0.662 -0.045 1.667) 1.795 3.795 ( -0.026 -1.094 0.659) 1.277 3.848 ( 0.021 1.402 -0.617) 1.532 3.877 ( 0.220 -1.274 0.371) 1.345 3.903 ( 0.873 0.537 -0.784) 1.290 3.920 ( 0.512 -0.932 -1.062) 1.503 3.946 ( -0.956 0.552 0.778) 1.350 3.986 ( 0.296 -2.377 0.714) 2.500 4.026 ( 0.241 0.675 -1.612) 1.765 4.043 ( -0.018 -0.679 -1.429) 1.582 4.085 ( -0.377 0.567 0.427) 0.804 4.103 ( -0.472 -0.474 0.501) 0.836 4.129 ( -0.005 0.878 -0.301) 0.928 4.155 ( 0.329 -0.943 -0.530) 1.131 4.162 ( 0.460 0.332 0.095) 0.575 4.165 ( 0.026 0.252 0.133) 0.286 4.188 ( -0.841 1.236 0.158) 1.503 4.202 ( 0.707 0.408 0.569) 0.995 4.219 ( -0.584 0.569 -0.774) 1.125 4.243 ( -0.033 -0.896 -0.209) 0.920 4.276 ( 0.104 0.264 0.094) 0.299 4.293 ( 0.605 -0.761 0.177) 0.988 4.337 ( -0.763 1.552 1.288) 2.156 4.370 ( 0.351 -0.927 0.528) 1.123 4.384 ( -0.768 0.422 0.373) 0.952 4.399 ( 0.407 -0.226 1.057) 1.155 4.423 ( -0.064 0.465 -0.831) 0.955 4.429 ( -0.160 0.244 0.365) 0.468 4.449 ( 0.734 0.147 0.824) 1.113 4.466 ( -0.355 -1.321 -0.013) 1.368 4.521 ( 0.388 0.589 -0.257) 0.751 4.528 ( -0.537 -0.224 0.123) 0.595 4.600 ( -0.023 1.723 0.018) 1.723 4.606 ( -0.520 0.879 0.067) 1.023 4.639 ( 0.354 0.361 2.587) 2.636 4.653 ( -0.883 0.883 -0.145) 1.256 4.686 ( -0.250 -0.606 0.549) 0.855 4.695 ( 0.396 -2.884 -0.303) 2.927 4.774 ( -0.891 0.255 -0.653) 1.133 4.799 ( -0.108 -1.561 -0.760) 1.740 4.895 ( 0.394 1.916 1.284) 2.340 4.921 ( 0.872 -0.340 1.362) 1.653 5.033 ( -1.319 -0.019 -1.414) 1.934 5.046 ( -0.728 -1.000 -0.865) 1.509 5.082 ( 1.973 1.293 -0.573) 2.428 5.107 ( 1.545 -0.982 0.031) 1.831 5.233 ( 0.701 1.996 1.432) 2.554 5.263 ( 0.196 0.436 0.823) 0.952 5.341 ( 0.431 2.633 -0.170) 2.674 5.416 ( 2.023 -3.077 -2.566) 4.488 5.452 ( -1.114 0.488 0.235) 1.239 5.462 ( -1.543 0.023 1.126) 1.910 5.473 ( 0.401 1.077 -0.221) 1.171 5.501 ( 1.197 -0.826 1.369) 1.997 5.585 ( -0.960 0.639 -0.350) 1.205 5.596 ( 0.044 0.091 0.500) 0.510 5.617 ( -0.805 0.624 -0.448) 1.113 5.632 ( -0.246 1.187 0.710) 1.405 5.658 ( -0.524 0.090 -1.466) 1.559 5.716 ( 1.528 -2.867 -0.157) 3.252 5.885 ( -0.323 0.635 0.303) 0.774 5.908 ( 0.348 -1.553 0.382) 1.637 5.940 ( -0.305 0.817 0.593) 1.055 5.954 ( 0.951 -0.338 0.049) 1.010 6.270 ( -1.705 0.156 -2.404) 2.952 6.277 ( -0.216 -0.426 -1.041) 1.145 12.281 ( -0.310 0.235 1.382) 1.436 12.286 ( 0.553 -0.133 2.461) 2.526 12.577 ( -0.337 0.521 -1.677) 1.788 12.578 ( -0.168 0.564 -2.302) 2.376 12.890 ( -0.809 4.557 -1.164) 4.773 12.996 ( 2.067 -5.006 -3.917) 6.684 13.420 ( -0.054 0.827 0.900) 1.224 13.439 ( 0.656 -0.844 0.519) 1.188 13.971 ( -0.167 0.199 -0.220) 0.340 13.976 ( -0.033 -0.260 -0.365) 0.449 14.307 ( -0.435 0.349 -0.131) 0.573 14.314 ( -0.174 -0.264 -0.318) 0.448 14.622 ( -0.168 0.300 0.381) 0.513 14.629 ( 0.086 -0.351 0.179) 0.403 15.718 ( -0.241 0.514 0.159) 0.589 15.729 ( 0.115 -0.489 -0.090) 0.510 18.104 ( -0.568 1.791 -0.084) 1.881 18.139 ( 0.538 -1.279 -1.579) 2.102 18.414 ( -0.863 4.451 2.867) 5.364 18.504 ( 2.666 -3.794 3.263) 5.670 36.559 ( -0.146 0.056 -0.110) 0.191 36.560 ( -0.100 -0.001 -0.107) 0.147 36.807 ( -0.115 0.341 0.292) 0.464 36.815 ( 0.126 -0.325 0.110) 0.365 ======================= Grid point 32 (20/28) ======================= q-point: (-0.17 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.307 ( -2.601 7.792 8.513) 11.830 0.383 ( -2.246 9.431 8.033) 12.590 0.497 ( 0.704 -6.771 7.939) 10.458 0.643 ( 1.510 -7.168 1.128) 7.411 0.743 ( -2.810 9.789 5.165) 11.419 0.801 ( 0.153 5.359 -0.372) 5.374 0.879 ( 0.389 -0.607 -2.624) 2.721 0.898 ( 0.578 -0.270 -0.069) 0.642 0.950 ( 0.278 -2.838 0.117) 2.854 0.980 ( 2.988 2.743 0.524) 4.090 1.016 ( -0.652 -5.032 1.115) 5.195 1.024 ( -2.466 0.505 -1.442) 2.901 1.048 ( 1.526 -2.578 -1.554) 3.375 1.079 ( -0.143 -1.857 -2.816) 3.376 1.144 ( -0.816 0.476 -0.715) 1.185 1.155 ( -0.309 -0.234 -0.174) 0.425 1.187 ( 0.227 0.596 -1.021) 1.204 1.196 ( 0.173 -0.323 -0.281) 0.462 1.344 ( -1.068 0.146 1.344) 1.723 1.350 ( -1.333 -0.193 1.376) 1.926 1.402 ( -0.265 1.288 0.506) 1.409 1.412 ( -0.426 -0.159 0.947) 1.051 1.434 ( 0.479 0.280 0.061) 0.558 1.455 ( 0.763 -0.763 0.980) 1.458 1.485 ( 0.396 2.089 0.398) 2.163 1.514 ( 0.602 0.223 0.193) 0.670 1.576 ( -0.239 -1.258 1.636) 2.078 1.585 ( 0.471 1.104 0.253) 1.227 1.591 ( -0.597 -2.033 0.971) 2.330 1.620 ( -0.992 -1.330 -1.062) 1.970 1.638 ( -0.219 0.891 -0.254) 0.952 1.646 ( 0.783 -0.398 1.276) 1.549 1.672 ( -0.217 0.175 -0.263) 0.383 1.688 ( 0.107 -0.286 -0.826) 0.881 1.700 ( 0.485 1.303 0.156) 1.399 1.714 ( 1.230 2.278 1.098) 2.812 1.724 ( 0.538 -1.468 0.177) 1.574 1.745 ( 0.747 0.874 -0.494) 1.251 1.755 ( 0.445 -0.599 0.043) 0.747 1.765 ( 1.952 -0.930 0.978) 2.373 1.784 ( 2.426 -0.344 0.839) 2.590 1.794 ( 1.664 -1.461 -0.218) 2.225 1.850 ( 0.157 0.506 -0.646) 0.835 1.872 ( 0.311 -1.058 0.290) 1.140 1.907 ( -0.845 0.934 1.153) 1.708 1.951 ( -0.402 -2.406 -0.444) 2.479 2.004 ( -0.758 0.647 -0.981) 1.399 2.012 ( -0.796 0.162 -0.620) 1.022 2.039 ( -0.307 0.287 -1.047) 1.128 2.043 ( -0.284 0.122 -0.066) 0.316 2.065 ( -0.655 0.227 -0.262) 0.741 2.087 ( -0.841 0.238 -0.133) 0.884 2.101 ( 1.049 -0.363 -0.011) 1.110 2.127 ( 0.069 -0.895 -0.120) 0.905 2.204 ( -0.320 0.897 -0.796) 1.242 2.216 ( 0.009 0.603 0.216) 0.640 2.247 ( -0.506 0.457 0.261) 0.731 2.260 ( 0.456 -0.782 -0.883) 1.264 2.277 ( -0.059 0.444 -1.011) 1.105 2.296 ( 0.048 -1.326 -0.548) 1.436 2.376 ( 0.422 2.377 0.005) 2.414 2.411 ( 1.189 -0.719 -2.294) 2.682 2.511 ( -0.123 0.747 -0.688) 1.023 2.529 ( 0.036 -0.306 0.355) 0.469 2.586 ( -0.082 1.790 -0.667) 1.912 2.615 ( -0.958 -2.072 0.817) 2.424 2.654 ( 0.666 0.740 -0.747) 1.245 2.679 ( -0.915 0.627 -0.617) 1.270 2.700 ( -0.077 -0.240 -1.961) 1.978 2.759 ( 0.835 -2.423 -2.932) 3.894 2.819 ( -0.490 1.534 2.149) 2.685 2.848 ( 0.072 -0.833 1.224) 1.482 3.002 ( -0.279 0.819 -1.046) 1.357 3.016 ( -0.307 -0.307 -0.792) 0.904 3.068 ( 0.133 0.589 1.474) 1.593 3.082 ( 0.326 -0.323 0.156) 0.484 3.102 ( 0.144 0.297 -0.343) 0.476 3.129 ( -0.116 -1.900 -0.196) 1.914 3.133 ( 0.970 0.946 -0.586) 1.476 3.154 ( 0.219 -0.749 -0.605) 0.987 3.250 ( -0.598 0.262 0.635) 0.911 3.253 ( -0.442 -0.028 0.861) 0.968 3.293 ( -0.271 1.283 -0.405) 1.372 3.309 ( 0.360 -0.697 1.129) 1.375 3.336 ( -0.496 0.036 -1.395) 1.481 3.346 ( 0.273 -0.454 -1.194) 1.306 3.356 ( -0.026 1.099 1.245) 1.661 3.381 ( 0.820 -0.613 0.247) 1.053 3.399 ( 1.214 0.618 1.083) 1.740 3.429 ( 0.848 -2.033 -0.731) 2.321 3.468 ( 0.303 1.310 -1.105) 1.740 3.496 ( -0.289 0.008 -0.326) 0.435 3.507 ( 0.549 1.127 1.192) 1.730 3.538 ( 0.677 -0.475 -0.255) 0.865 3.547 ( -0.458 -0.629 0.687) 1.038 3.561 ( 0.359 -0.050 -0.146) 0.391 3.579 ( -0.160 -0.950 0.516) 1.093 3.585 ( 0.363 -0.788 -1.036) 1.351 3.650 ( -0.530 2.481 0.029) 2.538 3.699 ( -0.830 0.322 1.620) 1.848 3.714 ( 0.947 2.119 -0.720) 2.430 3.733 ( 0.533 -0.336 -0.173) 0.653 3.757 ( -0.963 -0.188 0.007) 0.981 3.792 ( -0.413 -1.833 -0.705) 2.007 3.844 ( 0.155 1.460 -0.396) 1.521 3.880 ( -0.160 -1.530 0.104) 1.541 3.906 ( 0.709 0.765 -0.970) 1.424 3.923 ( 0.531 -0.524 -0.523) 0.911 3.945 ( -0.310 2.291 1.449) 2.729 3.999 ( -0.004 -2.666 0.796) 2.782 4.029 ( 0.656 -0.058 0.787) 1.026 4.035 ( 0.440 -0.698 -0.315) 0.884 4.081 ( -0.496 0.759 0.315) 0.960 4.101 ( -0.371 -0.434 0.553) 0.795 4.130 ( 0.357 0.408 0.080) 0.548 4.149 ( -0.077 -0.411 -0.377) 0.563 4.169 ( -0.393 0.963 -0.096) 1.044 4.173 ( -0.078 1.180 0.303) 1.221 4.176 ( 0.513 -0.144 -0.372) 0.650 4.197 ( -0.219 -0.253 -0.800) 0.867 4.226 ( 0.344 0.388 1.299) 1.399 4.243 ( 0.003 -0.812 0.233) 0.844 4.285 ( 0.552 0.926 0.215) 1.100 4.306 ( 0.399 -0.365 0.122) 0.554 4.335 ( -0.899 2.013 0.953) 2.402 4.369 ( -0.548 1.254 -0.385) 1.422 4.374 ( 0.140 -1.656 -0.637) 1.780 4.403 ( -0.405 0.107 -1.256) 1.324 4.422 ( 0.132 -1.317 0.080) 1.326 4.428 ( 0.001 -1.134 0.726) 1.347 4.460 ( -0.342 0.640 0.400) 0.829 4.481 ( 0.796 -0.792 0.767) 1.360 4.525 ( -0.056 0.544 0.536) 0.766 4.539 ( 1.287 -0.237 0.411) 1.372 4.584 ( -0.525 0.387 -0.204) 0.683 4.588 ( -1.067 0.274 -1.009) 1.494 4.626 ( -0.496 1.967 -0.427) 2.073 4.670 ( -1.095 -0.993 0.095) 1.481 4.707 ( 0.657 -0.422 2.401) 2.524 4.720 ( 1.766 -1.735 2.095) 3.243 4.755 ( -1.478 1.134 0.952) 2.091 4.800 ( -0.103 -1.899 1.007) 2.152 4.906 ( -0.806 1.083 -2.069) 2.470 4.935 ( 0.149 -1.144 -1.630) 1.997 5.000 ( 0.009 1.337 1.048) 1.699 5.031 ( 0.549 -1.388 -0.092) 1.496 5.112 ( 1.900 1.524 -0.460) 2.479 5.130 ( 1.070 -0.255 -0.261) 1.130 5.247 ( 0.155 2.158 -1.158) 2.454 5.265 ( 0.083 0.640 -0.625) 0.898 5.377 ( 2.275 1.613 2.626) 3.830 5.416 ( -1.112 -0.155 -1.108) 1.577 5.421 ( -0.702 -0.214 -0.499) 0.887 5.442 ( 1.449 -1.292 -2.043) 2.818 5.508 ( 1.404 1.554 2.479) 3.245 5.538 ( 1.836 0.002 0.200) 1.847 5.564 ( -0.976 -0.097 -0.582) 1.140 5.585 ( -1.312 -1.072 -1.285) 2.127 5.607 ( -0.410 0.034 0.106) 0.425 5.612 ( -1.266 -0.572 0.664) 1.540 5.676 ( 1.558 2.961 1.962) 3.878 5.738 ( 0.990 -2.490 0.330) 2.700 5.878 ( -0.576 0.731 -0.197) 0.951 5.899 ( -0.937 -0.667 -1.239) 1.690 5.926 ( -0.618 0.059 -1.037) 1.209 5.946 ( -0.704 -1.054 -2.342) 2.663 6.243 ( -0.283 1.700 1.496) 2.283 6.279 ( 0.212 -1.467 1.471) 2.088 12.268 ( -0.767 0.834 -1.666) 2.015 12.288 ( -0.789 -0.943 -1.652) 2.059 12.597 ( 1.152 2.203 3.805) 4.545 12.640 ( 3.779 -1.582 7.614) 8.646 12.876 ( 1.226 4.529 -0.080) 4.693 12.970 ( 0.364 -4.518 -4.515) 6.398 13.433 ( 0.198 1.051 1.293) 1.678 13.457 ( 0.699 -0.965 0.509) 1.296 13.968 ( -0.065 0.220 0.090) 0.247 13.974 ( 0.029 -0.302 -0.035) 0.305 14.304 ( -0.190 0.265 0.606) 0.688 14.312 ( 0.016 -0.360 0.183) 0.404 14.620 ( -0.200 0.426 -0.043) 0.473 14.629 ( -0.020 -0.390 -0.266) 0.473 15.715 ( -0.192 0.622 0.061) 0.654 15.728 ( 0.013 -0.560 -0.256) 0.616 18.093 ( -0.577 1.859 -0.032) 1.947 18.131 ( 0.629 -1.460 -1.610) 2.263 18.429 ( 0.367 6.725 -0.050) 6.735 18.565 ( 1.078 -6.485 -1.106) 6.666 36.557 ( -0.085 0.065 0.173) 0.204 36.558 ( -0.059 -0.038 0.139) 0.156 36.807 ( -0.131 0.375 0.071) 0.404 36.816 ( 0.028 -0.379 -0.199) 0.429 ======================= Grid point 39 (21/28) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( -1.621 0.000 -5.136) 5.386 0.550 ( 1.621 0.000 5.136) 5.386 0.719 ( -1.138 0.000 -1.378) 1.787 0.719 ( 1.138 0.000 1.378) 1.787 0.744 ( -1.107 0.000 -1.510) 1.873 0.744 ( 1.107 0.000 1.510) 1.873 0.845 ( -2.067 0.000 -1.382) 2.486 0.845 ( 2.067 0.000 1.382) 2.486 0.974 ( 2.254 0.000 -1.197) 2.552 0.974 ( -2.254 0.000 1.197) 2.552 1.057 ( 0.313 0.000 -1.557) 1.588 1.057 ( -0.313 0.000 1.557) 1.588 1.088 ( 0.353 0.000 -4.353) 4.368 1.088 ( -0.353 0.000 4.353) 4.368 1.147 ( 0.325 0.000 -1.883) 1.911 1.147 ( -0.325 0.000 1.883) 1.911 1.168 ( -1.263 0.000 -0.569) 1.385 1.168 ( 1.263 0.000 0.569) 1.385 1.381 ( -0.664 0.000 -0.146) 0.680 1.381 ( 0.664 0.000 0.146) 0.680 1.447 ( 0.660 0.000 -0.623) 0.908 1.447 ( -0.660 0.000 0.623) 0.908 1.463 ( 0.011 0.000 -1.203) 1.203 1.463 ( -0.011 0.000 1.203) 1.203 1.557 ( 0.910 0.000 -0.623) 1.103 1.557 ( -0.910 0.000 0.623) 1.103 1.600 ( 1.611 0.000 -1.444) 2.164 1.600 ( -1.611 0.000 1.444) 2.164 1.627 ( -1.357 0.000 -0.043) 1.357 1.627 ( 1.357 0.000 0.043) 1.357 1.655 ( -0.762 0.000 -0.404) 0.862 1.655 ( 0.762 0.000 0.404) 0.862 1.696 ( -0.921 0.000 -2.734) 2.885 1.696 ( 0.921 0.000 2.734) 2.885 1.706 ( -0.674 0.000 -0.279) 0.729 1.706 ( 0.674 0.000 0.279) 0.729 1.732 ( -0.140 0.000 -2.037) 2.042 1.732 ( 0.140 0.000 2.037) 2.042 1.775 ( -0.383 0.000 -1.274) 1.331 1.775 ( 0.383 0.000 1.274) 1.331 1.819 ( -1.058 0.000 -0.688) 1.262 1.819 ( 1.058 0.000 0.688) 1.262 1.850 ( 0.557 0.000 -1.470) 1.572 1.850 ( -0.557 0.000 1.470) 1.572 1.905 ( -0.621 0.000 -0.129) 0.634 1.905 ( 0.621 0.000 0.129) 0.634 1.954 ( -1.098 0.000 -0.508) 1.210 1.954 ( 1.098 0.000 0.508) 1.210 1.997 ( -0.948 0.000 -0.304) 0.995 1.997 ( 0.948 0.000 0.304) 0.995 2.051 ( -0.849 0.000 -2.116) 2.280 2.051 ( 0.849 0.000 2.116) 2.280 2.121 ( 0.477 0.000 -2.514) 2.559 2.121 ( -0.477 0.000 2.514) 2.559 2.152 ( -1.114 0.000 -0.628) 1.278 2.152 ( 1.114 0.000 0.628) 1.278 2.268 ( 1.099 0.000 -2.803) 3.011 2.268 ( -1.099 0.000 2.803) 3.011 2.273 ( 0.294 0.000 -2.270) 2.289 2.273 ( -0.294 0.000 2.270) 2.289 2.344 ( -0.682 0.000 -1.405) 1.562 2.344 ( 0.682 0.000 1.405) 1.562 2.504 ( 0.010 0.000 -0.868) 0.868 2.504 ( -0.010 0.000 0.868) 0.868 2.600 ( 0.744 0.000 -2.221) 2.342 2.600 ( -0.744 0.000 2.221) 2.342 2.614 ( 0.082 0.000 -1.225) 1.228 2.614 ( -0.082 0.000 1.225) 1.228 2.751 ( 0.956 0.000 -0.985) 1.372 2.751 ( -0.956 0.000 0.985) 1.372 2.822 ( -0.923 0.000 0.242) 0.954 2.822 ( 0.923 0.000 -0.242) 0.954 2.981 ( 0.004 0.000 -1.305) 1.305 2.981 ( -0.004 0.000 1.305) 1.305 3.073 ( -0.249 0.000 0.065) 0.257 3.073 ( 0.249 0.000 -0.065) 0.257 3.141 ( -1.045 0.000 0.255) 1.075 3.141 ( 1.045 0.000 -0.255) 1.075 3.156 ( 0.124 0.000 -1.644) 1.648 3.156 ( -0.124 0.000 1.644) 1.648 3.239 ( 0.185 0.000 -0.443) 0.480 3.239 ( -0.185 0.000 0.443) 0.480 3.285 ( -0.070 0.000 -1.589) 1.591 3.285 ( 0.070 0.000 1.589) 1.591 3.337 ( 1.194 0.000 -2.771) 3.017 3.337 ( -1.194 0.000 2.771) 3.017 3.405 ( 0.098 0.000 -0.129) 0.162 3.405 ( -0.098 0.000 0.129) 0.162 3.412 ( -0.107 0.000 -1.608) 1.611 3.412 ( 0.107 0.000 1.608) 1.611 3.476 ( -2.093 0.000 0.636) 2.188 3.476 ( 2.093 0.000 -0.636) 2.188 3.543 ( 0.720 0.000 -2.402) 2.507 3.543 ( -0.720 0.000 2.402) 2.507 3.585 ( 0.406 0.000 -0.857) 0.948 3.585 ( -0.406 0.000 0.857) 0.948 3.599 ( 0.246 0.000 -2.144) 2.158 3.599 ( -0.246 0.000 2.144) 2.158 3.634 ( 0.084 0.000 -1.448) 1.450 3.634 ( -0.084 0.000 1.448) 1.450 3.709 ( 0.708 0.000 -1.579) 1.730 3.709 ( -0.708 0.000 1.579) 1.730 3.763 ( -0.714 0.000 0.190) 0.739 3.763 ( 0.714 0.000 -0.190) 0.739 3.855 ( -0.037 0.000 -0.641) 0.642 3.855 ( 0.037 0.000 0.641) 0.642 3.923 ( 1.286 0.000 -0.946) 1.596 3.923 ( -1.286 0.000 0.946) 1.596 3.974 ( 0.340 0.000 -3.851) 3.866 3.974 ( -0.340 0.000 3.851) 3.866 4.047 ( 0.540 0.000 -0.983) 1.122 4.047 ( -0.540 0.000 0.983) 1.122 4.108 ( 0.818 0.000 -0.585) 1.005 4.108 ( -0.818 0.000 0.585) 1.005 4.142 ( -0.081 0.000 -0.404) 0.412 4.142 ( 0.081 0.000 0.404) 0.412 4.165 ( 0.401 0.000 -0.657) 0.770 4.165 ( -0.401 0.000 0.657) 0.770 4.205 ( -0.150 0.000 -3.001) 3.005 4.205 ( 0.150 0.000 3.001) 3.005 4.253 ( -0.496 0.000 -1.178) 1.278 4.253 ( 0.496 0.000 1.178) 1.278 4.279 ( -0.052 0.000 -0.441) 0.444 4.279 ( 0.052 0.000 0.441) 0.444 4.336 ( -0.864 0.000 -1.885) 2.073 4.336 ( 0.864 0.000 1.885) 2.073 4.377 ( -0.400 0.000 -0.673) 0.783 4.377 ( 0.400 0.000 0.673) 0.783 4.410 ( 0.431 0.000 -0.888) 0.987 4.410 ( -0.431 0.000 0.888) 0.987 4.458 ( 1.110 0.000 -1.478) 1.848 4.458 ( -1.110 0.000 1.478) 1.848 4.555 ( -0.094 0.000 -1.614) 1.617 4.555 ( 0.094 0.000 1.614) 1.617 4.569 ( -0.276 0.000 -0.428) 0.509 4.569 ( 0.276 0.000 0.428) 0.509 4.655 ( -1.085 0.000 -2.020) 2.293 4.655 ( 1.085 0.000 2.020) 2.293 4.749 ( 0.828 0.000 -0.428) 0.932 4.749 ( -0.828 0.000 0.428) 0.932 4.817 ( 1.145 0.000 -1.490) 1.880 4.817 ( -1.145 0.000 1.490) 1.880 4.872 ( 0.410 0.000 -1.349) 1.410 4.872 ( -0.410 0.000 1.349) 1.410 5.049 ( 0.123 0.000 -0.804) 0.814 5.049 ( -0.123 0.000 0.804) 0.814 5.136 ( -0.078 0.000 -0.947) 0.950 5.136 ( 0.078 0.000 0.947) 0.950 5.181 ( -0.340 0.000 -2.802) 2.822 5.181 ( 0.340 0.000 2.802) 2.822 5.379 ( 0.026 0.000 -0.407) 0.408 5.379 ( -0.026 0.000 0.407) 0.408 5.472 ( 3.242 0.000 -1.379) 3.523 5.472 ( -3.242 0.000 1.379) 3.523 5.535 ( -1.399 0.000 -0.819) 1.621 5.535 ( 1.399 0.000 0.819) 1.621 5.557 ( -0.605 0.000 -1.030) 1.194 5.557 ( 0.605 0.000 1.030) 1.194 5.596 ( -1.033 0.000 0.007) 1.033 5.596 ( 1.033 0.000 -0.007) 1.033 5.769 ( -0.056 0.000 -0.336) 0.341 5.769 ( 0.056 0.000 0.336) 0.341 5.827 ( -0.086 0.000 0.015) 0.087 5.827 ( 0.086 0.000 -0.015) 0.087 5.927 ( -2.309 0.000 -0.368) 2.338 5.927 ( 2.309 0.000 0.368) 2.338 6.317 ( -0.680 0.000 -1.104) 1.297 6.317 ( 0.680 0.000 1.104) 1.297 12.216 ( -0.827 0.000 -0.081) 0.831 12.216 ( 0.827 0.000 0.081) 0.831 12.763 ( -0.316 0.000 -6.138) 6.146 12.763 ( 0.316 0.000 6.138) 6.146 12.966 ( 3.802 0.000 -4.449) 5.853 12.966 ( -3.802 0.000 4.449) 5.853 13.462 ( 0.278 0.000 -0.553) 0.619 13.462 ( -0.278 0.000 0.553) 0.619 13.977 ( 0.069 0.000 -0.312) 0.319 13.977 ( -0.069 0.000 0.312) 0.319 14.325 ( -0.040 0.000 -0.027) 0.049 14.325 ( 0.040 0.000 0.027) 0.049 14.614 ( 0.168 0.000 -0.474) 0.502 14.614 ( -0.168 0.000 0.474) 0.502 15.717 ( 0.170 0.000 -0.622) 0.645 15.717 ( -0.170 0.000 0.622) 0.645 18.086 ( 0.871 0.000 -1.420) 1.666 18.086 ( -0.871 0.000 1.420) 1.666 18.423 ( -0.953 0.000 -4.249) 4.355 18.423 ( 0.953 0.000 4.249) 4.355 36.564 ( -0.003 0.000 -0.038) 0.038 36.564 ( 0.003 0.000 0.038) 0.038 36.805 ( 0.106 0.000 -0.354) 0.370 36.805 ( -0.106 0.000 0.354) 0.370 ======================= Grid point 41 (22/28) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( 2.880 0.000 -8.634) 9.101 0.615 ( 4.200 0.000 -2.291) 4.784 0.670 ( -4.194 0.000 1.327) 4.399 0.743 ( -0.298 0.000 -2.154) 2.174 0.758 ( 1.097 0.000 2.351) 2.594 0.780 ( 1.125 0.000 5.137) 5.259 0.817 ( 0.912 0.000 -3.369) 3.490 0.908 ( 4.665 0.000 -7.860) 9.140 0.959 ( -4.622 0.000 4.554) 6.489 0.988 ( -2.440 0.000 0.718) 2.543 0.996 ( 0.749 0.000 -5.410) 5.462 1.032 ( -1.648 0.000 -1.372) 2.144 1.034 ( -1.397 0.000 0.001) 1.397 1.089 ( 0.066 0.000 -1.490) 1.491 1.129 ( 0.015 0.000 -2.348) 2.348 1.146 ( 0.526 0.000 -0.019) 0.527 1.151 ( -0.968 0.000 0.160) 0.981 1.190 ( 0.648 0.000 0.882) 1.094 1.374 ( 0.821 0.000 -0.613) 1.024 1.390 ( 0.972 0.000 -1.102) 1.469 1.423 ( -0.576 0.000 -3.222) 3.273 1.436 ( -0.967 0.000 0.011) 0.967 1.450 ( 0.601 0.000 -1.782) 1.881 1.464 ( 0.097 0.000 -0.460) 0.470 1.511 ( -2.724 0.000 -1.576) 3.147 1.531 ( 0.021 0.000 -2.687) 2.687 1.602 ( -1.510 0.000 0.769) 1.695 1.605 ( -0.750 0.000 1.596) 1.763 1.619 ( -0.275 0.000 -2.576) 2.591 1.632 ( 1.407 0.000 0.823) 1.629 1.649 ( 0.111 0.000 0.288) 0.308 1.652 ( -0.329 0.000 -0.636) 0.716 1.670 ( 0.486 0.000 -1.292) 1.381 1.685 ( -1.698 0.000 -0.579) 1.794 1.700 ( -0.076 0.000 -2.009) 2.010 1.708 ( -0.726 0.000 0.122) 0.736 1.728 ( 0.236 0.000 -0.027) 0.238 1.743 ( -0.481 0.000 0.290) 0.562 1.752 ( -1.787 0.000 0.018) 1.787 1.799 ( -1.285 0.000 -1.292) 1.822 1.811 ( 0.226 0.000 0.842) 0.872 1.814 ( -0.482 0.000 1.473) 1.550 1.835 ( -0.604 0.000 -2.279) 2.358 1.875 ( -0.276 0.000 1.894) 1.914 1.916 ( 0.017 0.000 3.799) 3.799 1.925 ( 1.172 0.000 0.674) 1.352 1.956 ( 0.733 0.000 1.425) 1.603 1.990 ( -0.045 0.000 0.077) 0.089 1.991 ( 1.155 0.000 1.301) 1.740 2.028 ( 1.070 0.000 2.159) 2.410 2.032 ( 0.155 0.000 1.109) 1.119 2.083 ( 0.390 0.000 1.876) 1.916 2.109 ( 0.579 0.000 -1.315) 1.437 2.123 ( -0.572 0.000 -0.512) 0.767 2.167 ( -0.043 0.000 4.823) 4.823 2.192 ( 1.098 0.000 2.578) 2.803 2.245 ( 0.192 0.000 -2.451) 2.459 2.267 ( 0.816 0.000 -1.387) 1.610 2.271 ( -1.971 0.000 2.058) 2.850 2.282 ( -0.939 0.000 1.305) 1.608 2.334 ( 0.093 0.000 1.442) 1.445 2.364 ( 0.421 0.000 0.294) 0.514 2.486 ( -0.317 0.000 -1.401) 1.436 2.506 ( -0.294 0.000 0.752) 0.807 2.586 ( 0.766 0.000 -2.240) 2.367 2.604 ( -0.228 0.000 1.082) 1.106 2.628 ( 0.410 0.000 1.652) 1.702 2.647 ( 0.986 0.000 2.622) 2.801 2.747 ( -0.736 0.000 0.840) 1.117 2.759 ( 1.106 0.000 -1.136) 1.585 2.812 ( -1.032 0.000 1.168) 1.558 2.837 ( 1.017 0.000 -0.121) 1.024 2.974 ( 0.339 0.000 -0.172) 0.380 2.996 ( -0.099 0.000 1.736) 1.739 3.074 ( 0.062 0.000 0.234) 0.242 3.080 ( 0.339 0.000 0.314) 0.462 3.123 ( -1.152 0.000 -0.205) 1.170 3.134 ( -0.103 0.000 -2.412) 2.414 3.153 ( 1.033 0.000 -0.771) 1.289 3.164 ( -0.175 0.000 0.524) 0.552 3.239 ( -0.639 0.000 0.692) 0.942 3.247 ( 1.007 0.000 0.138) 1.016 3.277 ( 0.360 0.000 0.029) 0.361 3.293 ( -0.714 0.000 0.760) 1.043 3.331 ( 1.192 0.000 -2.213) 2.513 3.347 ( -0.946 0.000 2.668) 2.831 3.385 ( -0.478 0.000 -2.226) 2.276 3.399 ( 0.041 0.000 -0.896) 0.897 3.407 ( -0.342 0.000 -0.204) 0.398 3.432 ( -0.520 0.000 0.972) 1.102 3.441 ( -1.998 0.000 0.815) 2.157 3.488 ( 0.688 0.000 -1.733) 1.865 3.534 ( 1.025 0.000 -1.684) 1.971 3.555 ( -0.683 0.000 2.049) 2.160 3.569 ( 0.121 0.000 -2.014) 2.018 3.573 ( -0.102 0.000 -1.377) 1.381 3.595 ( -0.708 0.000 1.292) 1.474 3.617 ( -0.403 0.000 1.808) 1.852 3.622 ( 0.437 0.000 -1.275) 1.348 3.637 ( -0.038 0.000 -0.704) 0.705 3.721 ( -0.157 0.000 1.583) 1.591 3.723 ( 0.927 0.000 1.563) 1.817 3.757 ( -0.327 0.000 0.221) 0.394 3.775 ( 0.632 0.000 0.060) 0.635 3.843 ( -0.040 0.000 -1.266) 1.267 3.857 ( -0.174 0.000 0.002) 0.174 3.914 ( -0.984 0.000 1.172) 1.530 3.935 ( 1.413 0.000 -1.344) 1.950 3.941 ( 0.452 0.000 -3.187) 3.219 4.003 ( -0.675 0.000 3.033) 3.108 4.048 ( 0.546 0.000 -0.704) 0.891 4.048 ( -0.496 0.000 0.706) 0.863 4.096 ( -0.567 0.000 -0.303) 0.643 4.104 ( 0.250 0.000 -2.104) 2.119 4.142 ( -0.020 0.000 0.491) 0.492 4.149 ( -0.218 0.000 0.349) 0.411 4.160 ( 0.073 0.000 -0.860) 0.864 4.165 ( -0.161 0.000 0.384) 0.416 4.175 ( 0.078 0.000 -1.507) 1.509 4.225 ( -0.964 0.000 1.806) 2.048 4.225 ( -0.555 0.000 -1.877) 1.957 4.253 ( -0.474 0.000 -1.737) 1.801 4.282 ( 0.317 0.000 0.456) 0.555 4.290 ( 0.611 0.000 0.415) 0.739 4.322 ( 0.698 0.000 0.365) 0.788 4.362 ( -1.094 0.000 1.975) 2.257 4.367 ( 0.166 0.000 -0.349) 0.386 4.386 ( 0.991 0.000 0.303) 1.037 4.411 ( -0.025 0.000 -0.011) 0.027 4.428 ( -0.417 0.000 2.605) 2.638 4.458 ( -0.595 0.000 0.982) 1.148 4.467 ( 1.434 0.000 -1.096) 1.805 4.535 ( -0.222 0.000 -1.678) 1.693 4.566 ( 0.522 0.000 0.485) 0.713 4.578 ( -0.304 0.000 0.685) 0.750 4.579 ( 0.775 0.000 1.006) 1.270 4.606 ( -1.837 0.000 -2.446) 3.059 4.688 ( 1.251 0.000 0.678) 1.423 4.743 ( -0.746 0.000 0.682) 1.011 4.754 ( 0.020 0.000 -0.791) 0.791 4.805 ( -0.932 0.000 -0.275) 0.971 4.821 ( 0.798 0.000 -0.945) 1.236 4.880 ( 0.496 0.000 1.950) 2.012 4.883 ( 0.199 0.000 1.364) 1.378 5.040 ( 0.481 0.000 -1.866) 1.927 5.047 ( -0.328 0.000 -0.525) 0.618 5.118 ( -1.249 0.000 -2.388) 2.695 5.121 ( -1.235 0.000 0.247) 1.260 5.164 ( -0.046 0.000 0.903) 0.904 5.208 ( -0.452 0.000 2.545) 2.584 5.394 ( 1.377 0.000 0.680) 1.536 5.400 ( 0.622 0.000 1.481) 1.607 5.422 ( -2.889 0.000 0.950) 3.042 5.470 ( -1.121 0.000 -3.299) 3.484 5.511 ( -1.114 0.000 0.118) 1.120 5.519 ( -1.480 0.000 -0.865) 1.714 5.564 ( -0.261 0.000 -0.041) 0.265 5.575 ( 0.701 0.000 0.920) 1.156 5.594 ( 1.383 0.000 0.753) 1.575 5.609 ( 0.584 0.000 -0.120) 0.596 5.741 ( -1.197 0.000 -2.619) 2.879 5.764 ( -0.699 0.000 0.023) 0.700 5.849 ( 1.196 0.000 1.603) 2.001 5.858 ( 1.379 0.000 3.353) 3.625 5.892 ( -0.854 0.000 -0.602) 1.045 5.959 ( 1.390 0.000 -0.811) 1.609 6.285 ( -0.579 0.000 -2.761) 2.821 6.327 ( 0.426 0.000 -0.999) 1.086 12.216 ( -0.055 0.000 1.588) 1.588 12.244 ( 1.186 0.000 1.848) 2.195 12.694 ( -1.194 0.000 -5.242) 5.376 12.822 ( -4.872 0.000 6.607) 8.209 12.883 ( -2.941 0.000 -3.332) 4.444 12.938 ( 1.964 0.000 -7.664) 7.911 13.452 ( -0.787 0.000 -0.426) 0.895 13.456 ( -1.279 0.000 0.958) 1.598 13.975 ( 0.207 0.000 -0.538) 0.577 13.978 ( -0.049 0.000 0.039) 0.063 14.321 ( -0.085 0.000 -0.409) 0.418 14.322 ( -0.058 0.000 -0.599) 0.602 14.615 ( 0.340 0.000 -0.036) 0.342 14.619 ( -0.062 0.000 0.831) 0.833 15.715 ( 0.381 0.000 -0.480) 0.613 15.721 ( -0.091 0.000 0.653) 0.660 18.091 ( 1.399 0.000 -1.336) 1.934 18.092 ( -0.312 0.000 1.568) 1.599 18.394 ( 1.239 0.000 -1.970) 2.327 18.500 ( -0.244 0.000 7.448) 7.452 36.563 ( 0.024 0.000 -0.269) 0.270 36.563 ( 0.008 0.000 -0.215) 0.215 36.805 ( 0.186 0.000 -0.066) 0.197 36.808 ( -0.095 0.000 0.607) 0.615 ======================= Grid point 42 (23/28) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.441 ( 3.660 0.000 -12.256) 12.791 0.615 ( -4.860 0.000 -9.279) 10.474 0.635 ( -4.628 0.000 6.739) 8.175 0.691 ( 4.799 0.000 -7.709) 9.080 0.695 ( 1.222 0.000 -8.598) 8.685 0.774 ( -0.264 0.000 -6.399) 6.404 0.860 ( 0.860 0.000 3.578) 3.680 0.865 ( 0.913 0.000 1.781) 2.001 0.937 ( -3.454 0.000 3.595) 4.985 0.940 ( -2.297 0.000 1.323) 2.650 1.002 ( 0.439 0.000 -1.971) 2.020 1.021 ( 0.116 0.000 0.272) 0.296 1.060 ( 1.562 0.000 3.760) 4.072 1.092 ( 1.245 0.000 -0.886) 1.528 1.133 ( -1.055 0.000 0.823) 1.338 1.140 ( 1.456 0.000 0.995) 1.764 1.157 ( 0.279 0.000 0.269) 0.387 1.201 ( 0.091 0.000 -0.268) 0.284 1.384 ( 0.356 0.000 -2.333) 2.360 1.386 ( 0.184 0.000 -0.776) 0.798 1.401 ( 0.689 0.000 -0.918) 1.148 1.420 ( -0.592 0.000 0.559) 0.815 1.440 ( 0.642 0.000 -1.792) 1.904 1.453 ( -0.783 0.000 -0.372) 0.867 1.461 ( -0.697 0.000 -1.520) 1.673 1.505 ( -0.261 0.000 -2.335) 2.350 1.571 ( -0.852 0.000 -1.631) 1.840 1.584 ( -1.942 0.000 1.140) 2.252 1.622 ( -0.028 0.000 1.243) 1.243 1.640 ( -0.198 0.000 -0.402) 0.448 1.654 ( -0.869 0.000 -0.038) 0.870 1.659 ( 0.362 0.000 1.053) 1.113 1.662 ( 0.392 0.000 -1.506) 1.557 1.670 ( 0.338 0.000 0.959) 1.017 1.683 ( 0.429 0.000 -1.962) 2.008 1.693 ( -1.210 0.000 0.179) 1.223 1.702 ( -1.194 0.000 0.175) 1.207 1.725 ( -1.349 0.000 0.078) 1.352 1.748 ( -1.550 0.000 -1.783) 2.362 1.750 ( -0.172 0.000 0.632) 0.655 1.788 ( -1.027 0.000 -2.996) 3.167 1.807 ( -0.730 0.000 -1.459) 1.632 1.827 ( 0.187 0.000 1.368) 1.380 1.865 ( -0.678 0.000 -0.599) 0.905 1.953 ( 1.462 0.000 0.102) 1.466 1.956 ( -0.571 0.000 3.589) 3.635 1.988 ( 0.749 0.000 1.668) 1.829 2.004 ( 1.007 0.000 1.031) 1.441 2.011 ( 0.472 0.000 0.275) 0.546 2.054 ( -0.495 0.000 0.823) 0.960 2.063 ( 0.568 0.000 1.650) 1.745 2.095 ( -0.112 0.000 -1.416) 1.420 2.110 ( -0.088 0.000 0.869) 0.873 2.114 ( 0.849 0.000 -0.340) 0.915 2.217 ( 0.502 0.000 2.987) 3.029 2.222 ( 0.700 0.000 -0.511) 0.866 2.235 ( -0.033 0.000 0.698) 0.699 2.245 ( -1.701 0.000 0.323) 1.731 2.276 ( 1.028 0.000 0.210) 1.049 2.291 ( -0.742 0.000 2.357) 2.471 2.355 ( -0.676 0.000 2.104) 2.210 2.363 ( 0.342 0.000 -1.453) 1.492 2.482 ( 0.528 0.000 0.819) 0.974 2.514 ( -0.324 0.000 1.218) 1.260 2.584 ( 1.123 0.000 -1.163) 1.617 2.610 ( -1.106 0.000 1.751) 2.071 2.656 ( 0.857 0.000 2.146) 2.310 2.688 ( 0.854 0.000 1.927) 2.108 2.740 ( -0.886 0.000 0.321) 0.942 2.755 ( 0.662 0.000 -3.158) 3.226 2.814 ( -1.097 0.000 2.897) 3.098 2.846 ( 0.966 0.000 -1.678) 1.936 2.991 ( 0.892 0.000 1.313) 1.587 3.015 ( -0.030 0.000 2.022) 2.022 3.077 ( 0.168 0.000 -0.234) 0.288 3.088 ( 0.220 0.000 0.161) 0.273 3.100 ( -1.309 0.000 0.169) 1.320 3.105 ( -0.141 0.000 -2.462) 2.466 3.159 ( 0.761 0.000 -1.018) 1.271 3.163 ( -0.100 0.000 -0.170) 0.197 3.245 ( -0.366 0.000 2.099) 2.131 3.269 ( 1.299 0.000 -0.341) 1.343 3.283 ( -0.548 0.000 -0.137) 0.564 3.284 ( 0.076 0.000 0.321) 0.330 3.333 ( 0.954 0.000 -0.794) 1.241 3.348 ( -0.382 0.000 -1.665) 1.708 3.370 ( -0.209 0.000 2.163) 2.173 3.379 ( -1.007 0.000 -2.278) 2.491 3.385 ( -2.387 0.000 -0.395) 2.419 3.395 ( 0.101 0.000 -1.303) 1.307 3.453 ( 0.145 0.000 1.262) 1.270 3.482 ( 0.279 0.000 -0.775) 0.824 3.532 ( 0.575 0.000 -1.701) 1.795 3.549 ( -0.350 0.000 -1.200) 1.250 3.563 ( 1.005 0.000 -0.906) 1.352 3.569 ( -0.963 0.000 2.081) 2.293 3.596 ( -0.500 0.000 0.979) 1.100 3.616 ( -0.497 0.000 -0.428) 0.656 3.621 ( 0.154 0.000 0.000) 0.154 3.630 ( 0.099 0.000 -0.531) 0.540 3.730 ( 0.672 0.000 -0.665) 0.946 3.742 ( -1.150 0.000 1.271) 1.715 3.769 ( 1.143 0.000 1.280) 1.716 3.786 ( -0.106 0.000 1.412) 1.416 3.833 ( 0.638 0.000 -1.538) 1.665 3.848 ( -0.869 0.000 -0.083) 0.873 3.911 ( -0.713 0.000 0.875) 1.129 3.924 ( 0.468 0.000 -1.705) 1.768 3.949 ( 1.677 0.000 -0.545) 1.763 4.012 ( -1.145 0.000 1.499) 1.886 4.044 ( -0.133 0.000 -1.121) 1.129 4.044 ( -0.316 0.000 -0.141) 0.346 4.083 ( 0.420 0.000 -1.730) 1.780 4.087 ( -0.102 0.000 -0.303) 0.320 4.141 ( -0.878 0.000 0.309) 0.930 4.143 ( -0.177 0.000 -0.541) 0.570 4.159 ( 0.254 0.000 0.628) 0.677 4.161 ( 0.495 0.000 -0.373) 0.620 4.187 ( 0.258 0.000 1.207) 1.234 4.202 ( 0.357 0.000 -1.979) 2.011 4.210 ( -1.357 0.000 -0.975) 1.671 4.228 ( -0.594 0.000 -0.211) 0.630 4.288 ( 0.150 0.000 0.000) 0.150 4.302 ( 0.180 0.000 -0.125) 0.219 4.348 ( 1.216 0.000 0.235) 1.239 4.359 ( -1.005 0.000 2.147) 2.371 4.377 ( 0.665 0.000 0.986) 1.190 4.405 ( 0.029 0.000 0.823) 0.824 4.411 ( -0.034 0.000 0.075) 0.082 4.430 ( -0.983 0.000 -0.030) 0.983 4.452 ( -0.400 0.000 0.103) 0.413 4.473 ( 0.893 0.000 -1.990) 2.181 4.527 ( -0.090 0.000 0.493) 0.501 4.550 ( -1.555 0.000 -1.689) 2.296 4.573 ( -0.639 0.000 0.808) 1.030 4.598 ( 1.495 0.000 1.896) 2.415 4.602 ( 0.525 0.000 0.385) 0.651 4.705 ( 0.037 0.000 -0.710) 0.711 4.727 ( -1.500 0.000 -0.631) 1.627 4.728 ( -0.835 0.000 -0.823) 1.172 4.797 ( 0.235 0.000 -0.265) 0.354 4.813 ( 0.567 0.000 -2.650) 2.710 4.905 ( 0.590 0.000 0.812) 1.004 4.914 ( -0.333 0.000 3.108) 3.126 5.031 ( 1.300 0.000 -1.806) 2.225 5.035 ( 0.083 0.000 -0.867) 0.871 5.087 ( -0.055 0.000 -1.305) 1.306 5.100 ( -2.079 0.000 1.322) 2.464 5.180 ( 0.306 0.000 1.485) 1.516 5.216 ( -0.626 0.000 0.604) 0.870 5.382 ( -2.554 0.000 2.356) 3.475 5.405 ( -0.700 0.000 -3.845) 3.908 5.431 ( 1.503 0.000 1.130) 1.880 5.448 ( 1.802 0.000 0.950) 2.037 5.494 ( -0.928 0.000 0.195) 0.949 5.495 ( -0.604 0.000 -0.378) 0.712 5.560 ( -0.037 0.000 0.341) 0.343 5.597 ( 0.817 0.000 0.792) 1.138 5.614 ( 0.159 0.000 -0.080) 0.178 5.618 ( -0.143 0.000 -0.301) 0.333 5.699 ( 0.692 0.000 -2.782) 2.867 5.744 ( -1.586 0.000 -0.062) 1.587 5.890 ( 1.539 0.000 1.206) 1.955 5.890 ( 0.274 0.000 0.954) 0.993 5.918 ( 0.331 0.000 4.019) 4.032 5.957 ( -0.112 0.000 -1.266) 1.271 6.255 ( 0.665 0.000 -2.166) 2.266 6.309 ( -0.442 0.000 -2.446) 2.486 12.247 ( 1.054 0.000 2.671) 2.872 12.284 ( 0.653 0.000 2.228) 2.322 12.609 ( -1.801 0.000 -5.146) 5.452 12.666 ( -5.349 0.000 -7.049) 8.849 12.913 ( 3.522 0.000 -5.574) 6.593 12.913 ( -1.354 0.000 5.955) 6.107 13.435 ( -0.305 0.000 -0.684) 0.749 13.443 ( -1.331 0.000 0.855) 1.582 13.973 ( 0.255 0.000 -0.498) 0.559 13.976 ( -0.149 0.000 -0.057) 0.159 14.314 ( 0.123 0.000 -0.774) 0.784 14.316 ( -0.151 0.000 -0.279) 0.318 14.623 ( 0.444 0.000 0.074) 0.450 14.626 ( -0.083 0.000 0.707) 0.712 15.719 ( 0.530 0.000 -0.357) 0.640 15.725 ( -0.248 0.000 0.549) 0.603 18.102 ( 1.470 0.000 -1.350) 1.996 18.104 ( -0.344 0.000 1.563) 1.601 18.417 ( 3.256 0.000 -1.189) 3.467 18.526 ( -4.828 0.000 5.327) 7.189 36.560 ( 0.028 0.000 -0.254) 0.255 36.561 ( -0.014 0.000 -0.225) 0.225 36.809 ( 0.295 0.000 -0.053) 0.300 36.812 ( -0.189 0.000 0.543) 0.575 ======================= Grid point 43 (24/28) ======================= q-point: (-0.50 0.00 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 14 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( -7.301 0.000 2.039) 7.580 0.426 ( 7.301 0.000 -2.039) 7.580 0.645 ( 3.647 0.000 -8.489) 9.239 0.645 ( -3.647 0.000 8.489) 9.239 0.733 ( 4.614 0.000 -3.603) 5.855 0.733 ( -4.614 0.000 3.603) 5.855 0.881 ( 0.763 0.000 -1.313) 1.518 0.881 ( -0.763 0.000 1.313) 1.518 0.926 ( 0.581 0.000 -1.445) 1.557 0.926 ( -0.581 0.000 1.445) 1.557 1.016 ( -0.969 0.000 -0.651) 1.168 1.016 ( 0.969 0.000 0.651) 1.168 1.095 ( 0.293 0.000 -1.638) 1.664 1.095 ( -0.293 0.000 1.638) 1.664 1.144 ( -0.071 0.000 -1.760) 1.761 1.144 ( 0.071 0.000 1.760) 1.761 1.184 ( -0.958 0.000 -1.579) 1.847 1.184 ( 0.958 0.000 1.579) 1.847 1.372 ( 0.812 0.000 -1.064) 1.338 1.372 ( -0.812 0.000 1.064) 1.338 1.411 ( -0.924 0.000 0.055) 0.926 1.411 ( 0.924 0.000 -0.055) 0.926 1.441 ( -0.820 0.000 0.215) 0.847 1.441 ( 0.820 0.000 -0.215) 0.847 1.471 ( -1.230 0.000 -1.760) 2.147 1.471 ( 1.230 0.000 1.760) 2.147 1.563 ( 1.111 0.000 -0.535) 1.233 1.563 ( -1.111 0.000 0.535) 1.233 1.634 ( -0.221 0.000 -0.890) 0.917 1.634 ( 0.221 0.000 0.890) 0.917 1.648 ( -0.401 0.000 -0.660) 0.772 1.648 ( 0.401 0.000 0.660) 0.772 1.673 ( 0.143 0.000 -0.340) 0.368 1.673 ( -0.143 0.000 0.340) 0.368 1.676 ( 0.327 0.000 -0.247) 0.409 1.676 ( -0.327 0.000 0.247) 0.409 1.715 ( -0.413 0.000 -1.692) 1.742 1.715 ( 0.413 0.000 1.692) 1.742 1.728 ( -0.781 0.000 -1.494) 1.686 1.728 ( 0.781 0.000 1.494) 1.686 1.777 ( -0.822 0.000 -0.737) 1.104 1.777 ( 0.822 0.000 0.737) 1.104 1.846 ( -0.283 0.000 -1.494) 1.521 1.846 ( 0.283 0.000 1.494) 1.521 1.969 ( 1.198 0.000 -1.669) 2.055 1.969 ( -1.198 0.000 1.669) 2.055 2.013 ( -0.123 0.000 -0.943) 0.951 2.013 ( 0.123 0.000 0.943) 0.951 2.031 ( -1.331 0.000 -0.741) 1.523 2.031 ( 1.331 0.000 0.741) 1.523 2.080 ( 0.150 0.000 -1.430) 1.438 2.080 ( -0.150 0.000 1.430) 1.438 2.119 ( 0.508 0.000 -1.142) 1.250 2.119 ( -0.508 0.000 1.142) 1.250 2.227 ( 1.351 0.000 -1.197) 1.805 2.227 ( -1.351 0.000 1.197) 1.805 2.239 ( 0.497 0.000 -0.304) 0.583 2.239 ( -0.497 0.000 0.304) 0.583 2.294 ( -0.670 0.000 0.166) 0.690 2.294 ( 0.670 0.000 -0.166) 0.690 2.356 ( 0.901 0.000 -1.585) 1.824 2.356 ( -0.901 0.000 1.585) 1.824 2.507 ( -0.733 0.000 -0.889) 1.153 2.507 ( 0.733 0.000 0.889) 1.153 2.599 ( 1.568 0.000 -0.700) 1.717 2.599 ( -1.568 0.000 0.700) 1.717 2.701 ( -1.251 0.000 -1.275) 1.786 2.701 ( 1.251 0.000 1.275) 1.786 2.727 ( 1.436 0.000 -2.160) 2.594 2.727 ( -1.436 0.000 2.160) 2.594 2.833 ( 0.817 0.000 -3.357) 3.455 2.833 ( -0.817 0.000 3.357) 3.455 3.020 ( -0.790 0.000 -0.523) 0.947 3.020 ( 0.790 0.000 0.523) 0.947 3.081 ( 0.093 0.000 -1.747) 1.749 3.081 ( -0.093 0.000 1.747) 1.749 3.090 ( 0.269 0.000 -0.335) 0.430 3.090 ( -0.269 0.000 0.335) 0.430 3.160 ( 0.319 0.000 -0.373) 0.491 3.160 ( -0.319 0.000 0.373) 0.491 3.262 ( -0.182 0.000 -1.279) 1.292 3.262 ( 0.182 0.000 1.279) 1.292 3.288 ( 0.786 0.000 -1.240) 1.468 3.288 ( -0.786 0.000 1.240) 1.468 3.341 ( -1.024 0.000 0.042) 1.024 3.341 ( 1.024 0.000 -0.042) 1.025 3.348 ( -0.275 0.000 -0.809) 0.854 3.348 ( 0.275 0.000 0.809) 0.854 3.388 ( 0.406 0.000 -1.753) 1.800 3.388 ( -0.406 0.000 1.753) 1.800 3.470 ( -0.421 0.000 -1.096) 1.174 3.470 ( 0.421 0.000 1.096) 1.174 3.533 ( -0.690 0.000 0.004) 0.690 3.533 ( 0.690 0.000 -0.004) 0.690 3.571 ( 1.227 0.000 -1.675) 2.076 3.571 ( -1.227 0.000 1.675) 2.076 3.602 ( -0.034 0.000 -1.012) 1.013 3.602 ( 0.034 0.000 1.012) 1.013 3.625 ( 0.082 0.000 -0.623) 0.629 3.625 ( -0.082 0.000 0.623) 0.629 3.734 ( 1.268 0.000 -1.495) 1.960 3.734 ( -1.268 0.000 1.495) 1.960 3.793 ( 0.750 0.000 -0.485) 0.893 3.793 ( -0.750 0.000 0.485) 0.893 3.833 ( 0.967 0.000 -0.795) 1.252 3.833 ( -0.967 0.000 0.795) 1.252 3.914 ( 0.259 0.000 -1.277) 1.303 3.914 ( -0.259 0.000 1.277) 1.303 3.985 ( -1.859 0.000 -1.135) 2.178 3.985 ( 1.859 0.000 1.135) 2.178 4.038 ( 0.045 0.000 -0.442) 0.444 4.038 ( -0.045 0.000 0.442) 0.444 4.084 ( -0.289 0.000 0.074) 0.298 4.084 ( 0.289 0.000 -0.074) 0.298 4.135 ( 0.332 0.000 -0.773) 0.841 4.135 ( -0.332 0.000 0.773) 0.841 4.169 ( 0.207 0.000 -0.156) 0.259 4.169 ( -0.207 0.000 0.156) 0.259 4.185 ( 0.363 0.000 -0.207) 0.418 4.185 ( -0.363 0.000 0.207) 0.418 4.213 ( -1.070 0.000 -0.152) 1.081 4.213 ( 1.070 0.000 0.152) 1.081 4.294 ( -0.418 0.000 -0.332) 0.534 4.294 ( 0.418 0.000 0.332) 0.534 4.363 ( 1.219 0.000 -1.296) 1.779 4.363 ( -1.219 0.000 1.296) 1.779 4.404 ( -0.807 0.000 -1.337) 1.562 4.404 ( 0.807 0.000 1.337) 1.562 4.409 ( -0.194 0.000 0.002) 0.194 4.409 ( 0.194 0.000 -0.002) 0.194 4.459 ( 0.085 0.000 -1.603) 1.606 4.459 ( -0.085 0.000 1.603) 1.606 4.527 ( 0.307 0.000 -0.829) 0.884 4.527 ( -0.307 0.000 0.829) 0.884 4.589 ( -0.544 0.000 -1.701) 1.786 4.589 ( 0.544 0.000 1.701) 1.786 4.658 ( -2.150 0.000 -2.776) 3.511 4.658 ( 2.150 0.000 2.776) 3.511 4.716 ( 0.869 0.000 -2.019) 2.198 4.716 ( -0.869 0.000 2.019) 2.198 4.800 ( 0.233 0.000 -0.924) 0.953 4.800 ( -0.233 0.000 0.924) 0.953 4.920 ( 1.138 0.000 -0.758) 1.367 4.920 ( -1.138 0.000 0.758) 1.367 5.035 ( -0.024 0.000 -0.216) 0.217 5.035 ( 0.024 0.000 0.216) 0.217 5.084 ( 1.366 0.000 -1.399) 1.955 5.084 ( -1.366 0.000 1.399) 1.955 5.202 ( -0.594 0.000 -1.083) 1.235 5.202 ( 0.594 0.000 1.083) 1.235 5.377 ( 1.358 0.000 -2.988) 3.282 5.377 ( -1.358 0.000 2.988) 3.282 5.460 ( -0.774 0.000 -0.390) 0.867 5.460 ( 0.774 0.000 0.390) 0.867 5.489 ( 0.835 0.000 -1.261) 1.512 5.489 ( -0.835 0.000 1.261) 1.512 5.583 ( -1.116 0.000 -2.294) 2.552 5.583 ( 1.116 0.000 2.294) 2.552 5.612 ( -0.212 0.000 -0.359) 0.417 5.612 ( 0.212 0.000 0.359) 0.417 5.714 ( -2.110 0.000 0.465) 2.161 5.714 ( 2.110 0.000 -0.465) 2.161 5.908 ( 0.661 0.000 -1.972) 2.080 5.908 ( -0.661 0.000 1.972) 2.080 5.942 ( -0.197 0.000 -0.584) 0.617 5.942 ( 0.197 0.000 0.584) 0.617 6.270 ( -1.346 0.000 -1.343) 1.901 6.270 ( 1.346 0.000 1.343) 1.901 12.291 ( -0.982 0.000 -1.025) 1.420 12.291 ( 0.982 0.000 1.025) 1.420 12.569 ( -0.735 0.000 -1.098) 1.321 12.569 ( 0.735 0.000 1.098) 1.321 12.925 ( 3.648 0.000 -4.846) 6.065 12.925 ( -3.648 0.000 4.846) 6.065 13.432 ( 0.760 0.000 -0.652) 1.001 13.432 ( -0.760 0.000 0.652) 1.001 13.973 ( 0.214 0.000 -0.194) 0.289 13.973 ( -0.214 0.000 0.194) 0.289 14.312 ( 0.233 0.000 -0.270) 0.357 14.312 ( -0.233 0.000 0.270) 0.357 14.629 ( 0.281 0.000 -0.250) 0.376 14.629 ( -0.281 0.000 0.250) 0.376 15.724 ( 0.471 0.000 -0.393) 0.613 15.724 ( -0.471 0.000 0.393) 0.613 18.109 ( 0.967 0.000 -1.420) 1.718 18.109 ( -0.967 0.000 1.420) 1.718 18.473 ( 5.034 0.000 -1.855) 5.365 18.473 ( -5.034 0.000 1.855) 5.365 36.559 ( 0.027 0.000 -0.010) 0.029 36.559 ( -0.027 0.000 0.010) 0.029 36.812 ( 0.301 0.000 -0.269) 0.404 36.812 ( -0.301 0.000 0.269) 0.404 ======================= Grid point 47 (25/28) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( -0.558 3.036 -5.687) 6.471 0.573 ( 0.558 3.036 5.687) 6.471 0.674 ( 1.715 -5.277 -8.131) 9.844 0.674 ( -1.715 -5.277 8.131) 9.844 0.780 ( -0.717 1.360 -3.660) 3.970 0.780 ( 0.717 1.360 3.660) 3.970 0.845 ( -0.064 2.857 -1.025) 3.036 0.845 ( 0.064 2.857 1.025) 3.036 0.952 ( -1.188 -1.856 -1.631) 2.742 0.952 ( 1.188 -1.856 1.631) 2.742 1.039 ( -0.869 -1.301 -0.869) 1.789 1.039 ( 0.869 -1.301 0.869) 1.789 1.117 ( 0.478 1.206 -1.568) 2.035 1.117 ( -0.478 1.206 1.568) 2.035 1.152 ( -0.176 0.058 -1.410) 1.422 1.152 ( 0.176 0.058 1.410) 1.422 1.180 ( 1.316 1.178 -2.627) 3.166 1.180 ( -1.316 1.178 2.627) 3.166 1.397 ( -0.451 1.017 -0.301) 1.153 1.397 ( 0.451 1.017 0.301) 1.153 1.443 ( 0.212 -0.244 -0.408) 0.521 1.443 ( -0.212 -0.244 0.408) 0.521 1.466 ( -0.165 0.599 -1.207) 1.357 1.466 ( 0.165 0.599 1.207) 1.357 1.542 ( -0.891 -1.686 -0.838) 2.083 1.542 ( 0.891 -1.686 0.838) 2.083 1.597 ( 0.033 0.141 -1.365) 1.373 1.597 ( -0.033 0.141 1.365) 1.373 1.623 ( 0.681 -0.146 -1.131) 1.328 1.623 ( -0.681 -0.146 1.131) 1.328 1.642 ( 0.454 -1.274 -1.326) 1.894 1.642 ( -0.454 -1.274 1.326) 1.894 1.677 ( -0.085 -0.089 -1.219) 1.225 1.677 ( 0.085 -0.089 1.219) 1.225 1.709 ( 0.638 0.325 -0.756) 1.041 1.709 ( -0.638 0.325 0.756) 1.041 1.747 ( 0.992 0.210 -0.735) 1.253 1.747 ( -0.992 0.210 0.735) 1.253 1.780 ( 0.015 -0.169 -0.426) 0.459 1.780 ( -0.015 -0.169 0.426) 0.459 1.827 ( -0.573 1.020 -0.601) 1.316 1.827 ( 0.573 1.020 0.601) 1.316 1.855 ( 0.558 0.416 -1.709) 1.845 1.855 ( -0.558 0.416 1.709) 1.845 1.878 ( -0.074 -1.587 -1.338) 2.077 1.878 ( 0.074 -1.587 1.338) 2.077 1.959 ( -0.553 0.149 -0.409) 0.704 1.959 ( 0.553 0.149 0.409) 0.704 2.020 ( 0.778 1.253 -0.757) 1.658 2.020 ( -0.778 1.253 0.757) 1.658 2.059 ( -0.896 0.966 -2.255) 2.612 2.059 ( 0.896 0.966 2.255) 2.612 2.097 ( -1.100 -2.132 -1.055) 2.620 2.097 ( 1.100 -2.132 1.055) 2.620 2.161 ( 0.390 0.889 -1.808) 2.052 2.161 ( -0.390 0.889 1.808) 2.052 2.251 ( 0.453 -1.395 -1.196) 1.892 2.251 ( -0.453 -1.395 1.196) 1.892 2.289 ( 0.005 1.387 -1.928) 2.375 2.289 ( -0.005 1.387 1.928) 2.375 2.330 ( -0.492 -1.119 -1.221) 1.727 2.330 ( 0.492 -1.119 1.221) 1.727 2.538 ( 0.358 1.959 -1.216) 2.333 2.538 ( -0.358 1.959 1.216) 2.333 2.596 ( 0.483 0.858 -2.274) 2.478 2.596 ( -0.483 0.858 2.274) 2.478 2.618 ( -0.815 0.375 -0.799) 1.201 2.618 ( 0.815 0.375 0.799) 1.201 2.693 ( 1.786 -4.391 -1.951) 5.126 2.693 ( -1.786 -4.391 1.951) 5.126 2.846 ( 0.543 1.250 -0.928) 1.649 2.846 ( -0.543 1.250 0.928) 1.649 2.979 ( 0.046 -0.226 -0.493) 0.544 2.979 ( -0.046 -0.226 0.493) 0.544 3.083 ( 0.097 0.920 -0.223) 0.952 3.083 ( -0.097 0.920 0.223) 0.952 3.127 ( -0.259 -1.179 -0.331) 1.252 3.127 ( 0.259 -1.179 0.331) 1.252 3.157 ( 0.389 0.297 -1.129) 1.231 3.157 ( -0.389 0.297 1.129) 1.231 3.244 ( 0.047 0.356 -0.115) 0.377 3.244 ( -0.047 0.356 0.115) 0.377 3.274 ( -0.340 -0.725 -0.861) 1.176 3.274 ( 0.340 -0.725 0.861) 1.176 3.355 ( 1.107 1.576 -2.434) 3.104 3.355 ( -1.107 1.576 2.434) 3.104 3.402 ( 0.321 -1.342 -2.321) 2.700 3.402 ( -0.321 -1.342 2.321) 2.700 3.420 ( 0.194 0.547 -0.533) 0.788 3.420 ( -0.194 0.547 0.533) 0.788 3.468 ( -0.464 0.599 -0.543) 0.932 3.468 ( 0.464 0.599 0.543) 0.932 3.542 ( 0.365 -1.782 -0.844) 2.006 3.542 ( -0.365 -1.782 0.844) 2.006 3.547 ( 0.165 -0.435 -1.392) 1.468 3.547 ( -0.165 -0.435 1.392) 1.468 3.610 ( -0.026 0.196 -1.342) 1.356 3.610 ( 0.026 0.196 1.342) 1.356 3.673 ( 0.610 1.948 -1.615) 2.603 3.673 ( -0.610 1.948 1.615) 2.603 3.706 ( 0.072 0.899 -0.906) 1.279 3.706 ( -0.072 0.899 0.906) 1.279 3.748 ( -0.334 -1.734 -0.783) 1.932 3.748 ( 0.334 -1.734 0.783) 1.932 3.871 ( -0.139 1.122 -0.869) 1.426 3.871 ( 0.139 1.122 0.869) 1.426 3.921 ( 0.719 -0.039 -1.123) 1.334 3.921 ( -0.719 -0.039 1.123) 1.334 3.961 ( -0.004 -1.161 -1.992) 2.306 3.961 ( 0.004 -1.161 1.992) 2.306 4.062 ( -0.173 1.154 -0.087) 1.170 4.062 ( 0.173 1.154 0.087) 1.170 4.116 ( 0.320 0.238 -0.486) 0.629 4.116 ( -0.320 0.238 0.486) 0.629 4.139 ( -0.009 -0.146 -0.099) 0.176 4.139 ( 0.009 -0.146 0.099) 0.176 4.168 ( 0.027 0.065 -0.269) 0.278 4.168 ( -0.027 0.065 0.269) 0.278 4.197 ( -0.069 -0.276 -1.488) 1.515 4.197 ( 0.069 -0.276 1.488) 1.515 4.240 ( -0.729 -1.008 -0.794) 1.476 4.240 ( 0.729 -1.008 0.794) 1.476 4.290 ( -0.139 0.616 -0.457) 0.779 4.290 ( 0.139 0.616 0.457) 0.779 4.351 ( -0.449 1.352 -1.226) 1.880 4.351 ( 0.449 1.352 1.226) 1.880 4.377 ( -0.766 -0.847 -1.601) 1.967 4.377 ( 0.766 -0.847 1.601) 1.967 4.416 ( -0.085 1.056 -1.311) 1.686 4.416 ( 0.085 1.056 1.311) 1.686 4.452 ( 0.803 -0.540 -1.418) 1.717 4.452 ( -0.803 -0.540 1.418) 1.717 4.569 ( 0.538 1.212 -1.652) 2.118 4.569 ( -0.538 1.212 1.652) 2.118 4.584 ( -0.289 1.205 -0.597) 1.375 4.584 ( 0.289 1.205 0.597) 1.375 4.628 ( -0.041 -2.443 -2.039) 3.183 4.628 ( 0.041 -2.443 2.039) 3.183 4.733 ( -0.535 -0.965 0.070) 1.106 4.733 ( 0.535 -0.965 -0.070) 1.106 4.812 ( 0.726 -0.376 -0.747) 1.107 4.812 ( -0.726 -0.376 0.747) 1.107 4.849 ( 0.067 -1.072 -1.023) 1.483 4.849 ( -0.067 -1.072 1.023) 1.483 5.056 ( 0.142 0.399 -0.600) 0.734 5.056 ( -0.142 0.399 0.600) 0.734 5.136 ( -0.044 -0.085 -0.413) 0.424 5.136 ( 0.044 -0.085 0.413) 0.424 5.208 ( -0.361 1.500 -1.049) 1.866 5.208 ( 0.361 1.500 1.049) 1.866 5.382 ( 0.019 0.184 -0.204) 0.276 5.382 ( -0.019 0.184 0.204) 0.276 5.478 ( -0.773 0.581 -0.371) 1.035 5.478 ( 0.773 0.581 0.371) 1.035 5.520 ( -1.311 -1.058 -0.654) 1.807 5.520 ( 1.311 -1.058 0.654) 1.807 5.571 ( -1.582 1.061 -0.895) 2.105 5.571 ( 1.582 1.061 0.895) 2.105 5.589 ( -1.510 -0.634 -0.593) 1.742 5.589 ( 1.510 -0.634 0.593) 1.742 5.765 ( 0.399 -0.192 -0.683) 0.814 5.765 ( -0.399 -0.192 0.683) 0.814 5.825 ( 0.148 -0.137 -0.121) 0.235 5.825 ( -0.148 -0.137 0.121) 0.235 5.924 ( -1.123 -0.224 -0.198) 1.162 5.924 ( 1.123 -0.224 0.198) 1.162 6.321 ( -0.319 0.230 -0.610) 0.726 6.321 ( 0.319 0.230 0.610) 0.726 12.216 ( -0.342 0.042 -0.105) 0.360 12.216 ( 0.342 0.042 0.105) 0.360 12.721 ( -0.294 -2.161 -2.669) 3.446 12.721 ( 0.294 -2.161 2.669) 3.446 12.991 ( 1.154 1.254 -2.002) 2.629 12.991 ( -1.154 1.254 2.002) 2.629 13.458 ( 0.092 -0.251 -0.494) 0.562 13.458 ( -0.092 -0.251 0.494) 0.562 13.976 ( 0.037 -0.022 -0.147) 0.154 13.976 ( -0.037 -0.022 0.147) 0.154 14.324 ( 0.020 -0.086 -0.087) 0.124 14.324 ( -0.020 -0.086 0.087) 0.124 14.614 ( 0.083 -0.005 -0.238) 0.252 14.614 ( -0.083 -0.005 0.238) 0.252 15.717 ( 0.087 0.019 -0.306) 0.319 15.717 ( -0.087 0.019 0.306) 0.319 18.098 ( 0.520 0.653 -0.933) 1.252 18.098 ( -0.520 0.653 0.933) 1.252 18.426 ( -0.498 0.180 -2.115) 2.180 18.426 ( 0.498 0.180 2.115) 2.180 36.564 ( -0.002 0.009 -0.019) 0.022 36.564 ( 0.002 0.009 0.019) 0.022 36.804 ( 0.054 -0.011 -0.184) 0.192 36.804 ( -0.054 -0.011 0.184) 0.192 ======================= Grid point 49 (26/28) ======================= q-point: ( 0.17 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.508 ( 2.134 2.926 -8.326) 9.079 0.593 ( -0.379 -3.177 -4.307) 5.365 0.650 ( 2.063 -0.399 -0.634) 2.195 0.710 ( 2.043 -3.936 -1.384) 4.646 0.783 ( -1.200 0.957 0.300) 1.564 0.816 ( -3.102 -1.758 2.368) 4.280 0.836 ( 0.577 5.601 -0.588) 5.661 0.867 ( 1.429 2.400 1.291) 3.077 0.928 ( -0.161 -1.272 1.415) 1.910 0.962 ( 0.365 -3.790 -1.136) 3.973 1.010 ( -2.235 0.565 -0.297) 2.324 1.050 ( -1.010 -2.175 -0.116) 2.401 1.078 ( 1.519 3.219 -6.262) 7.203 1.099 ( -2.287 1.704 -1.440) 3.195 1.136 ( -0.191 0.671 -1.807) 1.937 1.147 ( 0.263 0.075 -0.988) 1.025 1.167 ( 0.207 0.829 0.290) 0.902 1.183 ( 0.595 -0.675 0.761) 1.179 1.382 ( 0.461 0.574 -1.469) 1.643 1.392 ( 0.346 -0.274 -2.055) 2.102 1.428 ( 0.208 0.913 -1.591) 1.846 1.442 ( 0.569 -0.369 -1.526) 1.670 1.447 ( -0.881 0.940 -0.631) 1.435 1.472 ( -0.410 0.162 0.365) 0.572 1.504 ( -1.479 0.267 -1.556) 2.164 1.537 ( -0.231 -0.973 -1.568) 1.860 1.593 ( -0.052 -0.157 0.100) 0.193 1.604 ( -0.412 -0.445 -0.960) 1.136 1.611 ( -1.099 0.005 0.179) 1.114 1.622 ( -0.524 -1.712 -0.826) 1.972 1.625 ( 1.046 0.332 -0.105) 1.103 1.648 ( 0.580 -0.588 -0.373) 0.907 1.670 ( 0.150 -0.683 -0.576) 0.906 1.679 ( -0.346 -0.680 0.510) 0.918 1.703 ( -1.414 0.447 0.883) 1.726 1.707 ( -0.387 0.133 -0.136) 0.431 1.730 ( -1.269 1.001 0.802) 1.804 1.746 ( -0.330 0.211 -1.178) 1.241 1.767 ( -1.694 0.248 -0.531) 1.792 1.774 ( -0.928 -1.470 -1.578) 2.347 1.817 ( -1.058 0.181 0.875) 1.385 1.821 ( -1.358 0.058 -0.320) 1.396 1.843 ( 0.271 1.226 -1.533) 1.981 1.871 ( 0.127 -0.836 0.215) 0.872 1.897 ( 0.307 -0.683 3.701) 3.776 1.903 ( 0.534 -1.093 2.318) 2.618 1.974 ( 1.245 1.249 1.516) 2.325 1.992 ( 1.255 -0.303 1.334) 1.856 2.019 ( -0.530 2.168 0.313) 2.254 2.032 ( 0.752 0.544 0.657) 1.137 2.045 ( 0.961 0.528 1.222) 1.642 2.081 ( -0.495 -2.317 1.075) 2.601 2.092 ( 0.750 0.866 0.765) 1.378 2.123 ( 0.634 -1.113 0.215) 1.299 2.168 ( 0.849 0.830 1.452) 1.876 2.185 ( -0.086 -0.185 3.254) 3.260 2.250 ( 0.208 -1.096 -0.452) 1.203 2.252 ( -0.746 -0.485 -0.344) 0.954 2.271 ( -0.212 0.514 0.577) 0.801 2.281 ( -0.844 0.048 -0.920) 1.249 2.336 ( 0.141 0.384 2.545) 2.578 2.353 ( 0.286 -0.941 1.532) 1.820 2.523 ( -0.009 2.271 -1.669) 2.818 2.534 ( -0.791 1.697 0.326) 1.900 2.582 ( 0.390 0.811 -1.314) 1.593 2.604 ( -0.536 0.657 1.479) 1.704 2.621 ( 0.470 -0.900 0.702) 1.234 2.656 ( 1.915 1.226 1.340) 2.640 2.686 ( -1.351 -4.552 2.018) 5.159 2.712 ( 1.787 -3.506 -0.510) 3.967 2.841 ( -0.584 1.608 0.464) 1.772 2.851 ( 0.056 0.674 0.261) 0.725 2.979 ( -0.020 0.202 0.678) 0.708 2.987 ( 0.052 -0.692 0.957) 1.182 3.083 ( -0.016 0.911 0.023) 0.911 3.092 ( 0.475 0.910 0.223) 1.050 3.111 ( -0.546 -0.719 -1.306) 1.588 3.130 ( 0.198 -1.473 -0.516) 1.573 3.145 ( -0.161 0.510 -1.269) 1.378 3.159 ( 0.100 -0.554 -0.531) 0.774 3.245 ( -0.420 0.408 0.834) 1.019 3.249 ( 0.142 0.037 0.624) 0.641 3.274 ( 0.509 0.549 0.545) 0.926 3.295 ( 0.547 -0.747 1.265) 1.567 3.344 ( -0.027 1.042 -0.798) 1.313 3.365 ( -0.192 0.783 0.512) 0.955 3.370 ( -0.678 -0.278 -1.893) 2.030 3.401 ( -0.986 0.043 -0.247) 1.018 3.407 ( -0.579 -0.140 -1.353) 1.479 3.428 ( 0.414 -1.053 -0.238) 1.156 3.457 ( -0.144 1.969 -0.041) 1.974 3.481 ( 0.469 -0.184 0.459) 0.682 3.535 ( -0.031 -0.310 -1.201) 1.240 3.542 ( 0.325 -0.749 -0.430) 0.923 3.547 ( -0.382 -2.098 1.061) 2.382 3.557 ( -0.382 -0.760 1.324) 1.574 3.586 ( -0.127 0.835 -1.877) 2.058 3.604 ( -0.184 -0.833 -1.401) 1.640 3.675 ( -0.092 2.685 0.960) 2.853 3.680 ( 0.284 2.394 -1.316) 2.747 3.712 ( -0.182 -0.653 1.889) 2.007 3.722 ( 0.799 1.034 0.484) 1.393 3.738 ( 0.033 -1.561 0.119) 1.566 3.764 ( 0.472 -1.458 0.989) 1.824 3.858 ( -0.037 1.449 -1.036) 1.782 3.875 ( -0.400 0.784 0.229) 0.910 3.917 ( 0.184 -1.122 -1.117) 1.594 3.918 ( -0.710 -0.266 0.253) 0.800 3.950 ( 0.455 0.903 -0.366) 1.075 3.980 ( -0.241 -1.880 1.816) 2.625 4.050 ( -0.503 0.860 -0.950) 1.376 4.061 ( -0.094 0.594 -0.592) 0.844 4.108 ( 0.238 0.174 -1.906) 1.929 4.110 ( -0.275 0.671 -0.310) 0.789 4.137 ( 0.052 -0.447 -0.313) 0.548 4.141 ( 0.098 -0.306 0.051) 0.326 4.164 ( -0.521 0.308 0.361) 0.704 4.172 ( -0.643 0.037 -0.907) 1.112 4.172 ( 0.054 0.175 0.881) 0.900 4.191 ( -0.399 -1.377 -0.206) 1.448 4.241 ( 0.059 0.467 0.419) 0.630 4.260 ( 0.688 -0.767 -0.563) 1.174 4.288 ( -0.199 1.127 0.102) 1.149 4.304 ( 0.087 0.284 0.753) 0.809 4.336 ( -0.062 1.305 0.367) 1.357 4.357 ( -0.408 -0.793 0.079) 0.895 4.369 ( 0.571 0.939 0.103) 1.103 4.399 ( -0.174 -0.193 -0.401) 0.478 4.407 ( 0.662 0.237 0.840) 1.096 4.426 ( 0.023 0.264 0.791) 0.834 4.460 ( -0.227 0.175 1.316) 1.347 4.464 ( 0.977 -0.227 0.100) 1.008 4.553 ( -0.049 1.543 -2.136) 2.636 4.569 ( -0.387 0.378 0.459) 0.709 4.577 ( -0.701 -0.394 0.049) 0.806 4.586 ( -0.387 -0.392 -1.734) 1.819 4.604 ( -0.392 0.753 1.062) 1.360 4.650 ( 0.712 -2.996 1.285) 3.337 4.731 ( -0.221 -0.387 0.243) 0.508 4.740 ( 0.053 -1.066 -0.497) 1.178 4.807 ( -0.790 0.502 0.296) 0.981 4.829 ( -0.124 -0.313 -2.247) 2.272 4.846 ( 1.672 -0.946 2.270) 2.974 4.866 ( 1.126 -1.527 1.499) 2.418 5.043 ( -0.666 0.589 -1.319) 1.590 5.054 ( -0.415 -0.080 -0.785) 0.891 5.118 ( -1.283 0.019 -0.900) 1.568 5.120 ( -1.036 -0.104 0.032) 1.042 5.207 ( -0.059 2.898 1.562) 3.292 5.233 ( 0.401 0.822 1.988) 2.188 5.398 ( 1.313 0.265 0.692) 1.508 5.401 ( 1.248 0.000 0.945) 1.565 5.422 ( -3.405 0.602 -0.319) 3.472 5.452 ( -2.139 -1.695 -2.696) 3.836 5.517 ( -0.473 0.891 0.539) 1.144 5.533 ( -1.638 0.195 -0.072) 1.651 5.557 ( 1.533 0.158 0.210) 1.556 5.571 ( 0.323 -0.621 0.093) 0.706 5.600 ( 0.727 1.123 0.477) 1.420 5.621 ( 1.485 -0.068 0.128) 1.492 5.732 ( -2.071 -0.131 -1.859) 2.786 5.749 ( -1.249 -1.267 -0.641) 1.891 5.847 ( 1.115 -0.031 1.887) 2.192 5.851 ( 1.250 -0.460 2.553) 2.880 5.907 ( -0.191 1.344 -0.564) 1.470 5.939 ( 0.908 -1.593 -0.769) 1.988 6.299 ( -0.305 1.160 -2.341) 2.630 6.320 ( 0.131 -0.732 -1.412) 1.596 12.223 ( 0.281 0.650 1.601) 1.751 12.237 ( 0.883 -0.588 1.796) 2.086 12.691 ( -0.635 0.735 -2.741) 2.908 12.747 ( -1.507 -4.545 1.578) 5.041 12.922 ( -2.709 2.643 -4.028) 5.527 12.955 ( -1.012 -0.125 -4.559) 4.671 13.450 ( -0.698 0.077 0.003) 0.703 13.455 ( -1.035 -0.258 0.706) 1.279 13.975 ( 0.133 0.027 -0.414) 0.436 13.976 ( 0.010 -0.112 -0.145) 0.184 14.320 ( 0.039 -0.028 -0.620) 0.622 14.321 ( -0.021 -0.089 -0.459) 0.468 14.616 ( 0.224 0.074 0.187) 0.301 14.618 ( 0.024 -0.087 0.625) 0.631 15.717 ( 0.247 0.151 -0.172) 0.336 15.720 ( 0.017 -0.114 0.380) 0.397 18.101 ( 0.883 0.619 -0.676) 1.273 18.103 ( 0.081 0.523 0.660) 0.846 18.419 ( 0.392 2.298 0.591) 2.405 18.473 ( -0.214 -2.397 5.020) 5.567 36.563 ( 0.029 0.031 -0.253) 0.257 36.564 ( 0.023 -0.000 -0.220) 0.222 36.806 ( 0.128 0.069 0.098) 0.175 36.807 ( -0.020 -0.080 0.446) 0.453 ======================= Grid point 50 (27/28) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.470 ( 3.145 2.537 -8.984) 9.851 0.552 ( -1.903 -5.549 -0.022) 5.867 0.583 ( 0.248 -0.834 -14.487) 14.513 0.624 ( -3.229 -3.040 -13.639) 14.342 0.752 ( 0.072 0.909 1.444) 1.708 0.803 ( -3.712 -2.941 3.929) 6.153 0.837 ( 1.098 4.893 1.549) 5.248 0.895 ( 1.004 3.708 0.916) 3.949 0.928 ( -0.427 -1.482 1.723) 2.313 0.983 ( -1.529 -1.889 1.521) 2.867 1.018 ( -1.261 2.034 3.796) 4.488 1.030 ( 1.699 1.136 -0.030) 2.044 1.050 ( 1.867 -1.041 -4.550) 5.027 1.063 ( 0.843 -0.094 -1.440) 1.671 1.147 ( 0.292 0.681 0.971) 1.222 1.152 ( 0.552 0.429 1.379) 1.546 1.176 ( 0.225 1.040 0.112) 1.070 1.194 ( -0.004 -0.704 -0.115) 0.713 1.382 ( 0.914 0.080 -1.585) 1.831 1.389 ( 1.075 -0.131 -0.973) 1.456 1.419 ( 0.232 1.281 -0.952) 1.613 1.423 ( -0.948 0.701 -0.200) 1.195 1.434 ( 0.426 -0.494 -1.368) 1.516 1.451 ( -0.965 -0.800 -1.389) 1.871 1.480 ( -0.352 2.247 -0.295) 2.294 1.514 ( -0.629 -0.109 -1.594) 1.717 1.579 ( -0.778 0.744 -0.617) 1.241 1.582 ( -0.912 0.025 -0.335) 0.972 1.604 ( -0.359 -1.211 0.898) 1.550 1.623 ( 0.438 -2.328 -0.092) 2.371 1.640 ( 0.565 -0.254 0.234) 0.662 1.652 ( 0.326 -0.860 -1.018) 1.372 1.664 ( -0.301 0.654 0.853) 1.116 1.679 ( -0.204 1.148 0.114) 1.172 1.686 ( -1.480 -0.231 0.521) 1.586 1.699 ( -0.112 0.735 -0.228) 0.777 1.711 ( -1.415 0.724 -0.020) 1.589 1.726 ( -1.493 -0.225 0.049) 1.511 1.731 ( -1.331 -0.524 0.415) 1.489 1.750 ( -0.392 -1.497 -0.565) 1.647 1.773 ( -1.618 -0.101 -2.954) 3.369 1.786 ( -0.918 -1.401 -2.358) 2.892 1.845 ( 0.167 1.312 0.451) 1.398 1.866 ( -0.502 -0.319 -0.156) 0.615 1.928 ( 0.785 -0.790 1.037) 1.522 1.937 ( -0.034 -1.390 2.169) 2.577 2.007 ( 0.956 1.056 1.035) 1.761 2.018 ( 0.602 0.310 0.693) 0.969 2.022 ( 0.249 1.703 1.181) 2.087 2.051 ( 0.480 -0.307 0.233) 0.615 2.072 ( 0.408 0.476 0.160) 0.647 2.088 ( -0.143 -0.753 0.147) 0.781 2.108 ( 0.759 0.115 0.124) 0.778 2.126 ( 0.176 -0.166 -0.522) 0.576 2.204 ( 0.620 -0.157 1.789) 1.899 2.212 ( -0.147 -0.577 1.833) 1.927 2.236 ( -0.535 0.091 0.423) 0.688 2.240 ( -0.581 -0.626 0.035) 0.855 2.276 ( 0.639 0.328 0.426) 0.835 2.285 ( -0.092 -0.440 1.457) 1.525 2.363 ( -0.096 0.471 1.899) 1.959 2.368 ( -0.138 0.158 1.082) 1.103 2.513 ( 0.106 2.092 -0.158) 2.101 2.526 ( -0.312 0.767 -0.020) 0.828 2.587 ( 0.834 1.180 0.158) 1.453 2.614 ( -0.803 1.237 1.987) 2.475 2.636 ( 0.868 -2.258 0.732) 2.527 2.684 ( -0.964 -4.203 1.016) 4.430 2.698 ( 1.522 1.116 0.891) 2.087 2.733 ( 0.902 -2.073 -0.353) 2.288 2.834 ( -0.640 1.457 0.419) 1.646 2.849 ( -0.252 0.100 -0.482) 0.553 2.995 ( 0.408 0.110 1.671) 1.723 3.003 ( 0.206 -0.821 1.557) 1.772 3.078 ( -0.095 0.177 -0.740) 0.767 3.085 ( -0.585 -0.605 -1.368) 1.606 3.101 ( 0.425 1.252 -0.167) 1.332 3.121 ( -0.712 1.142 -0.759) 1.545 3.135 ( 0.461 -1.744 -0.519) 1.877 3.152 ( -0.193 -1.412 -0.667) 1.574 3.253 ( -0.063 0.587 1.479) 1.592 3.259 ( 0.252 -0.151 0.613) 0.680 3.289 ( 0.186 1.170 0.821) 1.441 3.316 ( 0.350 0.710 1.321) 1.540 3.329 ( -0.430 -0.759 -1.906) 2.096 3.346 ( 0.235 -0.264 -0.549) 0.653 3.368 ( 0.012 0.218 -0.239) 0.324 3.377 ( -0.217 1.391 -2.013) 2.456 3.386 ( -0.427 0.421 -0.269) 0.657 3.414 ( -0.864 -0.057 -1.061) 1.369 3.467 ( 0.600 0.782 0.865) 1.312 3.492 ( 0.386 -0.522 0.319) 0.724 3.520 ( -0.325 0.490 -1.161) 1.301 3.527 ( -0.868 -0.766 -1.503) 1.898 3.554 ( -0.051 -1.648 1.082) 1.972 3.562 ( -0.166 -0.817 0.712) 1.096 3.580 ( 0.389 0.358 -0.299) 0.608 3.590 ( 0.126 -0.705 -0.950) 1.189 3.670 ( 0.310 1.912 -1.223) 2.291 3.676 ( -0.669 1.985 0.408) 2.134 3.720 ( -0.501 -0.449 1.048) 1.245 3.724 ( 0.175 -0.391 -0.730) 0.846 3.767 ( 0.999 0.112 1.882) 2.134 3.784 ( 0.359 -0.796 1.182) 1.470 3.853 ( 0.590 1.540 -0.872) 1.865 3.866 ( -0.889 1.145 0.399) 1.504 3.903 ( -0.232 -1.350 -0.749) 1.561 3.908 ( -0.473 -1.014 -0.459) 1.209 3.960 ( 0.616 1.089 0.352) 1.300 3.989 ( -0.649 -1.689 1.230) 2.188 4.029 ( -0.541 -0.112 -1.215) 1.335 4.042 ( -0.265 -0.704 -2.215) 2.339 4.097 ( 0.081 1.354 -0.193) 1.370 4.104 ( 0.022 1.016 -0.460) 1.115 4.135 ( 0.300 -0.382 -0.514) 0.707 4.143 ( -0.162 -0.962 0.320) 1.027 4.157 ( -0.437 0.444 0.216) 0.659 4.164 ( -0.145 -0.243 0.206) 0.350 4.188 ( 0.131 0.173 1.191) 1.210 4.192 ( 0.795 0.135 0.024) 0.806 4.239 ( -0.428 0.587 0.111) 0.735 4.247 ( -0.198 0.902 -2.073) 2.270 4.282 ( -0.192 0.120 -0.337) 0.405 4.297 ( -0.891 -0.372 -0.204) 0.987 4.352 ( 0.265 0.433 1.303) 1.398 4.360 ( 0.042 -0.067 0.506) 0.512 4.378 ( 0.832 0.688 0.101) 1.084 4.402 ( 0.171 -0.644 0.289) 0.727 4.420 ( 0.118 0.438 0.597) 0.750 4.433 ( 0.011 0.233 0.108) 0.257 4.457 ( -1.081 0.571 0.283) 1.255 4.468 ( -0.154 -0.122 -1.075) 1.093 4.537 ( -0.027 0.412 -0.855) 0.949 4.543 ( -0.464 -0.501 -1.859) 1.981 4.575 ( -0.153 0.298 1.292) 1.335 4.591 ( 1.257 -0.762 1.829) 2.347 4.624 ( 0.368 2.148 1.286) 2.531 4.676 ( 0.747 -2.468 0.969) 2.755 4.713 ( -1.565 -0.654 -0.962) 1.950 4.718 ( -1.137 -0.909 -1.639) 2.192 4.791 ( -0.277 -0.050 -1.060) 1.097 4.801 ( -0.380 -0.851 -1.780) 2.009 4.896 ( 0.756 -0.223 1.999) 2.149 4.905 ( 0.039 -0.734 2.116) 2.240 5.021 ( 0.827 0.211 -1.373) 1.616 5.035 ( 0.221 -0.638 -0.847) 1.083 5.092 ( -1.023 0.615 -0.560) 1.319 5.102 ( -1.515 -0.153 0.359) 1.565 5.229 ( 0.153 3.463 2.291) 4.155 5.255 ( 0.176 1.807 0.808) 1.987 5.370 ( -2.278 -0.635 0.635) 2.448 5.386 ( -0.935 -1.588 -3.065) 3.577 5.435 ( 1.503 0.424 1.038) 1.875 5.445 ( 1.734 -0.407 1.036) 2.060 5.502 ( -1.179 0.818 -0.121) 1.440 5.510 ( -1.137 0.539 0.540) 1.370 5.577 ( 1.132 1.700 -0.391) 2.080 5.595 ( 1.098 -0.134 0.659) 1.288 5.609 ( 0.026 0.262 0.287) 0.390 5.641 ( 0.873 -0.060 -0.089) 0.879 5.676 ( -1.120 -0.299 -2.482) 2.740 5.718 ( -1.794 -2.288 -0.394) 2.934 5.886 ( 0.841 -0.042 0.920) 1.247 5.894 ( 0.308 -0.514 1.511) 1.625 5.917 ( 0.923 0.847 2.119) 2.461 5.942 ( 0.428 -1.205 -0.094) 1.282 6.271 ( 0.266 1.364 -2.252) 2.647 6.298 ( -0.268 -1.013 -2.394) 2.613 12.258 ( 1.044 0.915 2.620) 2.965 12.277 ( 0.805 -0.744 2.472) 2.704 12.622 ( -2.277 1.287 -4.777) 5.446 12.654 ( -4.368 -1.340 -5.763) 7.355 12.901 ( 1.509 0.406 -0.152) 1.570 12.919 ( 0.268 -0.688 -0.589) 0.944 13.437 ( -0.528 0.207 -0.260) 0.624 13.442 ( -1.092 -0.168 0.427) 1.185 13.973 ( 0.164 0.013 -0.387) 0.420 13.974 ( -0.024 -0.109 -0.171) 0.204 14.314 ( 0.118 0.044 -0.628) 0.641 14.316 ( -0.047 -0.038 -0.408) 0.413 14.623 ( 0.293 0.054 0.220) 0.370 14.625 ( 0.021 -0.107 0.548) 0.559 15.721 ( 0.318 0.150 -0.117) 0.371 15.724 ( -0.061 -0.124 0.328) 0.356 18.111 ( 1.016 0.515 -0.717) 1.346 18.112 ( 0.049 0.421 0.753) 0.863 18.440 ( 1.119 2.181 0.629) 2.531 18.495 ( -2.767 -2.673 3.666) 5.314 36.561 ( 0.026 0.044 -0.240) 0.245 36.561 ( 0.000 0.014 -0.221) 0.221 36.810 ( 0.176 0.082 0.100) 0.218 36.811 ( -0.071 -0.079 0.400) 0.414 ======================= Grid point 51 (28/28) ======================= q-point: (-0.50 0.33 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 5.20e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 7.39e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.437 ( -2.688 0.524 0.171) 2.744 0.437 ( 2.688 0.524 -0.171) 2.744 0.542 ( 3.960 -4.752 -6.753) 9.158 0.542 ( -3.960 -4.752 6.753) 9.158 0.769 ( 1.665 0.284 -2.239) 2.805 0.769 ( -1.665 0.284 2.239) 2.805 0.891 ( -0.876 2.915 -2.605) 4.006 0.891 ( 0.876 2.915 2.605) 4.006 0.969 ( -0.314 -1.880 -3.821) 4.270 0.969 ( 0.314 -1.880 3.821) 4.270 1.001 ( 2.852 1.998 -6.725) 7.573 1.001 ( -2.852 1.998 6.725) 7.573 1.083 ( 0.046 -0.569 -1.195) 1.324 1.083 ( -0.046 -0.569 1.195) 1.324 1.161 ( -0.135 0.828 -1.105) 1.387 1.161 ( 0.135 0.828 1.105) 1.387 1.182 ( -0.305 -0.248 -1.001) 1.076 1.182 ( 0.305 -0.248 1.001) 1.076 1.384 ( 0.015 0.950 -0.344) 1.010 1.384 ( -0.015 0.950 0.344) 1.010 1.420 ( 0.520 0.473 -0.547) 0.891 1.420 ( -0.520 0.473 0.547) 0.891 1.432 ( 0.485 -0.814 -1.048) 1.413 1.432 ( -0.485 -0.814 1.048) 1.413 1.486 ( -0.892 1.171 -0.773) 1.663 1.486 ( 0.892 1.171 0.773) 1.663 1.570 ( 0.042 0.714 -0.192) 0.740 1.570 ( -0.042 0.714 0.192) 0.740 1.614 ( -0.001 -2.056 -1.487) 2.537 1.614 ( 0.001 -2.056 1.487) 2.537 1.655 ( 0.257 0.280 -0.498) 0.626 1.655 ( -0.257 0.280 0.498) 0.626 1.661 ( 0.414 -0.015 -0.440) 0.604 1.661 ( -0.414 -0.015 0.440) 0.604 1.689 ( -0.368 0.956 -0.292) 1.065 1.689 ( 0.368 0.956 0.292) 1.065 1.708 ( -0.440 -0.836 -1.149) 1.487 1.708 ( 0.440 -0.836 1.149) 1.487 1.728 ( -0.356 0.469 -1.884) 1.973 1.728 ( 0.356 0.469 1.884) 1.973 1.755 ( -0.173 -1.833 -1.561) 2.414 1.755 ( 0.173 -1.833 1.561) 2.414 1.855 ( -0.053 0.578 -0.825) 1.009 1.855 ( 0.053 0.578 0.825) 1.009 1.944 ( 0.623 -1.346 -0.841) 1.705 1.944 ( -0.623 -1.346 0.841) 1.705 2.024 ( -0.234 1.118 0.012) 1.143 2.024 ( 0.234 1.118 -0.012) 1.143 2.045 ( -0.482 0.557 -1.227) 1.431 2.045 ( 0.482 0.557 1.227) 1.431 2.078 ( -0.008 -0.210 -1.214) 1.232 2.078 ( 0.008 -0.210 1.214) 1.232 2.120 ( 0.104 -0.395 -0.752) 0.856 2.120 ( -0.104 -0.395 0.752) 0.856 2.218 ( -0.057 -0.260 -0.279) 0.386 2.218 ( 0.057 -0.260 0.279) 0.386 2.238 ( 0.042 -0.098 -0.108) 0.152 2.238 ( -0.042 -0.098 0.108) 0.152 2.290 ( -0.326 -0.199 -0.012) 0.382 2.290 ( 0.326 -0.199 0.012) 0.382 2.371 ( 0.545 0.732 -0.780) 1.200 2.371 ( -0.545 0.732 0.780) 1.200 2.520 ( 0.001 0.899 -0.719) 1.151 2.520 ( -0.001 0.899 0.719) 1.151 2.607 ( -0.312 1.441 -0.519) 1.563 2.607 ( 0.312 1.441 0.519) 1.563 2.667 ( -0.098 -3.206 -1.982) 3.770 2.667 ( 0.098 -3.206 1.982) 3.770 2.727 ( 0.092 -0.036 -1.680) 1.683 2.727 ( -0.092 -0.036 1.680) 1.683 2.836 ( 0.218 0.369 -1.310) 1.378 2.836 ( -0.218 0.369 1.310) 1.378 3.015 ( 0.124 -0.504 -0.484) 0.710 3.015 ( -0.124 -0.504 0.484) 0.710 3.071 ( 0.287 -0.285 -0.497) 0.641 3.071 ( -0.287 -0.285 0.497) 0.641 3.105 ( 0.064 1.252 -0.450) 1.332 3.105 ( -0.064 1.252 0.450) 1.332 3.142 ( -0.424 -1.717 -0.085) 1.771 3.142 ( 0.424 -1.717 0.085) 1.771 3.265 ( -0.098 0.350 -0.256) 0.444 3.265 ( 0.098 0.350 0.256) 0.444 3.302 ( 0.004 0.630 -1.889) 1.991 3.302 ( -0.004 0.630 1.889) 1.991 3.339 ( 0.042 0.103 -2.113) 2.116 3.339 ( -0.042 0.103 2.113) 2.116 3.363 ( 0.121 0.814 -0.213) 0.850 3.363 ( -0.121 0.814 0.213) 0.850 3.392 ( -0.187 0.468 -0.843) 0.982 3.392 ( 0.187 0.468 0.843) 0.982 3.491 ( -0.654 -0.838 -1.345) 1.715 3.491 ( 0.654 -0.838 1.345) 1.715 3.506 ( -0.597 0.606 0.004) 0.851 3.506 ( 0.597 0.606 -0.004) 0.851 3.563 ( 0.064 -1.569 -0.566) 1.669 3.563 ( -0.064 -1.569 0.566) 1.669 3.585 ( 0.130 0.240 -0.490) 0.561 3.585 ( -0.130 0.240 0.490) 0.561 3.668 ( 0.944 1.408 -1.380) 2.186 3.668 ( -0.944 1.408 1.380) 2.186 3.721 ( 0.306 -0.012 -0.610) 0.682 3.721 ( -0.306 -0.012 0.610) 0.682 3.791 ( 0.382 -0.287 -0.868) 0.991 3.791 ( -0.382 -0.287 0.868) 0.991 3.857 ( 0.938 1.606 -0.861) 2.050 3.857 ( -0.938 1.606 0.861) 2.050 3.899 ( 0.266 -1.382 -0.651) 1.551 3.899 ( -0.266 -1.382 0.651) 1.551 3.979 ( -0.140 -0.114 -1.131) 1.145 3.979 ( 0.140 -0.114 1.131) 1.145 4.020 ( 0.204 -1.025 -1.250) 1.630 4.020 ( -0.204 -1.025 1.250) 1.630 4.100 ( 0.305 1.298 -0.773) 1.541 4.100 ( -0.305 1.298 0.773) 1.541 4.138 ( 0.533 -0.403 -0.560) 0.872 4.138 ( -0.533 -0.403 0.560) 0.872 4.160 ( -0.194 -0.270 -0.327) 0.467 4.160 ( 0.194 -0.270 0.327) 0.467 4.201 ( -0.143 0.879 -0.461) 1.003 4.201 ( 0.143 0.879 0.461) 1.003 4.231 ( 0.670 0.768 -0.785) 1.287 4.231 ( -0.670 0.768 0.785) 1.287 4.282 ( -0.112 -0.579 -0.262) 0.645 4.282 ( 0.112 -0.579 0.262) 0.645 4.363 ( 0.430 0.241 -0.854) 0.986 4.363 ( -0.430 0.241 0.854) 0.986 4.397 ( -0.459 -0.518 -0.684) 0.973 4.397 ( 0.459 -0.518 0.684) 0.973 4.427 ( 0.164 1.185 -0.464) 1.283 4.427 ( -0.164 1.185 0.464) 1.283 4.451 ( 0.128 -0.397 -0.872) 0.967 4.451 ( -0.128 -0.397 0.872) 0.967 4.530 ( 0.298 -0.176 -0.387) 0.519 4.530 ( -0.298 -0.176 0.387) 0.519 4.604 ( -0.848 1.534 -1.600) 2.373 4.604 ( 0.848 1.534 1.600) 2.373 4.659 ( -1.807 -0.264 -3.022) 3.531 4.659 ( 1.807 -0.264 3.022) 3.531 4.692 ( -0.302 -1.678 -0.802) 1.884 4.692 ( 0.302 -1.678 0.802) 1.884 4.785 ( 0.274 -0.850 -0.680) 1.122 4.785 ( -0.274 -0.850 0.680) 1.122 4.909 ( 0.670 -0.525 -0.749) 1.134 4.909 ( -0.670 -0.525 0.749) 1.134 5.038 ( -0.685 0.323 -0.156) 0.773 5.038 ( 0.685 0.323 0.156) 0.773 5.080 ( 0.381 -0.324 -0.736) 0.890 5.080 ( -0.381 -0.324 0.736) 0.890 5.252 ( 0.190 3.188 -1.691) 3.614 5.252 ( -0.190 3.188 1.691) 3.614 5.359 ( 0.907 -1.495 -2.236) 2.839 5.359 ( -0.907 -1.495 2.236) 2.839 5.462 ( -0.501 0.284 -0.447) 0.729 5.462 ( 0.501 0.284 0.447) 0.729 5.497 ( -0.410 0.151 -0.145) 0.460 5.497 ( 0.410 0.151 0.145) 0.460 5.594 ( -0.764 0.720 -0.664) 1.242 5.594 ( 0.764 0.720 0.664) 1.242 5.624 ( -1.166 1.761 -0.710) 2.228 5.624 ( 1.166 1.761 0.710) 2.228 5.682 ( -2.051 -2.748 0.066) 3.430 5.682 ( 2.051 -2.748 -0.066) 3.430 5.897 ( 0.139 -0.620 -0.717) 0.958 5.897 ( -0.139 -0.620 0.717) 0.958 5.947 ( -0.477 0.285 -0.314) 0.639 5.947 ( 0.477 0.285 0.314) 0.639 6.271 ( -0.666 0.051 -0.676) 0.950 6.271 ( 0.666 0.051 0.676) 0.950 12.295 ( -0.543 0.213 -0.497) 0.766 12.295 ( 0.543 0.213 0.497) 0.766 12.571 ( -0.382 0.093 -0.546) 0.673 12.571 ( 0.382 0.093 0.546) 0.673 12.920 ( 1.743 -0.266 -2.367) 2.952 12.920 ( -1.743 -0.266 2.367) 2.952 13.432 ( 0.373 0.000 -0.320) 0.492 13.432 ( -0.373 0.000 0.320) 0.492 13.973 ( 0.103 -0.038 -0.096) 0.146 13.973 ( -0.103 -0.038 0.096) 0.146 14.312 ( 0.123 0.029 -0.138) 0.187 14.312 ( -0.123 0.029 0.138) 0.187 14.628 ( 0.148 -0.042 -0.132) 0.203 14.628 ( -0.148 -0.042 0.132) 0.203 15.724 ( 0.231 0.009 -0.196) 0.303 15.724 ( -0.231 0.009 0.196) 0.303 18.116 ( 0.506 0.436 -0.744) 0.999 18.116 ( -0.506 0.436 0.744) 0.999 18.469 ( 0.560 -0.209 -0.415) 0.727 18.469 ( -0.560 -0.209 0.415) 0.727 36.560 ( -0.002 0.035 -0.003) 0.035 36.560 ( 0.002 0.035 0.003) 0.035 36.812 ( 0.151 0.002 -0.135) 0.203 36.812 ( -0.151 0.002 0.135) 0.203 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/13824 10.0 6.905 11.268 26.004 0.000 -0.994 0.000 3/13824 20.0 1.874 3.294 7.449 0.000 -0.164 0.000 3/13824 30.0 1.024 1.807 4.057 0.000 -0.060 0.000 3/13824 40.0 0.701 1.238 2.758 0.000 -0.030 0.000 3/13824 50.0 0.533 0.942 2.084 0.000 -0.017 0.000 3/13824 60.0 0.431 0.762 1.674 0.000 -0.011 0.000 3/13824 70.0 0.362 0.642 1.401 0.000 -0.008 0.000 3/13824 80.0 0.313 0.555 1.206 0.000 -0.006 0.000 3/13824 90.0 0.276 0.490 1.060 0.000 -0.004 0.000 3/13824 100.0 0.247 0.438 0.946 0.000 -0.003 0.000 3/13824 110.0 0.224 0.397 0.855 0.000 -0.003 0.000 3/13824 120.0 0.205 0.363 0.780 0.000 -0.002 0.000 3/13824 130.0 0.189 0.335 0.718 0.000 -0.002 0.000 3/13824 140.0 0.176 0.311 0.665 0.000 -0.002 0.000 3/13824 150.0 0.164 0.290 0.620 0.000 -0.002 0.000 3/13824 160.0 0.154 0.272 0.580 0.000 -0.001 0.000 3/13824 170.0 0.145 0.256 0.546 0.000 -0.001 0.000 3/13824 180.0 0.137 0.242 0.515 0.000 -0.001 0.000 3/13824 190.0 0.130 0.229 0.488 0.000 -0.001 0.000 3/13824 200.0 0.123 0.218 0.463 0.000 -0.001 0.000 3/13824 210.0 0.118 0.208 0.441 0.000 -0.001 0.000 3/13824 220.0 0.112 0.198 0.421 0.000 -0.001 0.000 3/13824 230.0 0.108 0.190 0.403 0.000 -0.001 0.000 3/13824 240.0 0.103 0.182 0.386 0.000 -0.001 0.000 3/13824 250.0 0.099 0.175 0.370 0.000 -0.001 0.000 3/13824 260.0 0.095 0.168 0.356 0.000 -0.001 0.000 3/13824 270.0 0.092 0.162 0.343 0.000 -0.001 0.000 3/13824 280.0 0.089 0.157 0.331 0.000 -0.001 0.000 3/13824 290.0 0.086 0.151 0.319 0.000 -0.001 0.000 3/13824 300.0 0.083 0.146 0.309 0.000 -0.001 0.000 3/13824 310.0 0.080 0.142 0.299 0.000 -0.001 0.000 3/13824 320.0 0.078 0.137 0.290 0.000 -0.001 0.000 3/13824 330.0 0.076 0.133 0.281 0.000 -0.001 0.000 3/13824 340.0 0.073 0.129 0.273 0.000 -0.001 0.000 3/13824 350.0 0.071 0.126 0.265 0.000 -0.001 0.000 3/13824 360.0 0.069 0.122 0.258 0.000 -0.001 0.000 3/13824 370.0 0.067 0.119 0.251 0.000 -0.001 0.000 3/13824 380.0 0.066 0.116 0.244 0.000 -0.001 0.000 3/13824 390.0 0.064 0.113 0.238 0.000 -0.001 0.000 3/13824 400.0 0.062 0.110 0.232 0.000 -0.001 0.000 3/13824 410.0 0.061 0.108 0.226 0.000 -0.001 0.000 3/13824 420.0 0.060 0.105 0.221 0.000 -0.001 0.000 3/13824 430.0 0.058 0.103 0.216 0.000 -0.001 0.000 3/13824 440.0 0.057 0.100 0.211 0.000 -0.001 0.000 3/13824 450.0 0.056 0.098 0.206 0.000 -0.001 0.000 3/13824 460.0 0.054 0.096 0.202 0.000 -0.001 0.000 3/13824 470.0 0.053 0.094 0.197 0.000 -0.001 0.000 3/13824 480.0 0.052 0.092 0.193 0.000 -0.001 0.000 3/13824 490.0 0.051 0.090 0.189 0.000 -0.001 0.000 3/13824 500.0 0.050 0.088 0.186 0.000 -0.001 0.000 3/13824 510.0 0.049 0.087 0.182 0.000 -0.001 0.000 3/13824 520.0 0.048 0.085 0.179 0.000 -0.001 0.000 3/13824 530.0 0.047 0.083 0.175 0.000 -0.000 0.000 3/13824 540.0 0.046 0.082 0.172 0.000 -0.000 0.000 3/13824 550.0 0.046 0.080 0.169 0.000 -0.000 0.000 3/13824 560.0 0.045 0.079 0.166 0.000 -0.000 0.000 3/13824 570.0 0.044 0.078 0.163 0.000 -0.000 0.000 3/13824 580.0 0.043 0.076 0.160 0.000 -0.000 0.000 3/13824 590.0 0.043 0.075 0.157 0.000 -0.000 0.000 3/13824 600.0 0.042 0.074 0.155 0.000 -0.000 0.000 3/13824 610.0 0.041 0.073 0.152 0.000 -0.000 0.000 3/13824 620.0 0.041 0.071 0.150 0.000 -0.000 0.000 3/13824 630.0 0.040 0.070 0.147 0.000 -0.000 0.000 3/13824 640.0 0.039 0.069 0.145 0.000 -0.000 0.000 3/13824 650.0 0.039 0.068 0.143 0.000 -0.000 0.000 3/13824 660.0 0.038 0.067 0.141 0.000 -0.000 0.000 3/13824 670.0 0.038 0.066 0.139 0.000 -0.000 0.000 3/13824 680.0 0.037 0.065 0.137 0.000 -0.000 0.000 3/13824 690.0 0.036 0.064 0.135 0.000 -0.000 0.000 3/13824 700.0 0.036 0.063 0.133 0.000 -0.000 0.000 3/13824 710.0 0.035 0.062 0.131 0.000 -0.000 0.000 3/13824 720.0 0.035 0.062 0.129 0.000 -0.000 0.000 3/13824 730.0 0.034 0.061 0.127 0.000 -0.000 0.000 3/13824 740.0 0.034 0.060 0.126 0.000 -0.000 0.000 3/13824 750.0 0.034 0.059 0.124 0.000 -0.000 0.000 3/13824 760.0 0.033 0.058 0.122 0.000 -0.000 0.000 3/13824 770.0 0.033 0.058 0.121 0.000 -0.000 0.000 3/13824 780.0 0.032 0.057 0.119 0.000 -0.000 0.000 3/13824 790.0 0.032 0.056 0.118 0.000 -0.000 0.000 3/13824 800.0 0.031 0.055 0.116 0.000 -0.000 0.000 3/13824 810.0 0.031 0.055 0.115 0.000 -0.000 0.000 3/13824 820.0 0.031 0.054 0.113 0.000 -0.000 0.000 3/13824 830.0 0.030 0.053 0.112 0.000 -0.000 0.000 3/13824 840.0 0.030 0.053 0.111 0.000 -0.000 0.000 3/13824 850.0 0.030 0.052 0.109 0.000 -0.000 0.000 3/13824 860.0 0.029 0.052 0.108 0.000 -0.000 0.000 3/13824 870.0 0.029 0.051 0.107 0.000 -0.000 0.000 3/13824 880.0 0.029 0.050 0.106 0.000 -0.000 0.000 3/13824 890.0 0.028 0.050 0.105 0.000 -0.000 0.000 3/13824 900.0 0.028 0.049 0.103 0.000 -0.000 0.000 3/13824 910.0 0.028 0.049 0.102 0.000 -0.000 0.000 3/13824 920.0 0.027 0.048 0.101 0.000 -0.000 0.000 3/13824 930.0 0.027 0.048 0.100 0.000 -0.000 0.000 3/13824 940.0 0.027 0.047 0.099 0.000 -0.000 0.000 3/13824 950.0 0.027 0.047 0.098 0.000 -0.000 0.000 3/13824 960.0 0.026 0.046 0.097 0.000 -0.000 0.000 3/13824 970.0 0.026 0.046 0.096 0.000 -0.000 0.000 3/13824 980.0 0.026 0.045 0.095 0.000 -0.000 0.000 3/13824 990.0 0.025 0.045 0.094 0.000 -0.000 0.000 3/13824 1000.0 0.025 0.044 0.093 0.000 -0.000 0.000 3/13824 Thermal conductivity related properties were written into "kappa-m634.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:00:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|