----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:20:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-6c2 (188) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.514935513121772 0.000000000000000 0.000000000000000 b -3.257467756560886 5.642099658380861 0.000000000000000 c 0.000000000000000 0.000000000000000 9.424179940000000 Atomic positions (fractional): *1 O 0.32743848541357 0.43800752294543 0.39347198858013 15.999 2 O 0.32743848541357 0.88943096246814 0.60652801141987 15.999 3 O 0.11056903753186 0.67256151458643 0.39347198858013 15.999 4 O 0.56199247705457 0.88943096246814 0.39347198858013 15.999 5 O 0.11056903753186 0.67256151458643 0.10652801141987 15.999 6 O 0.56199247705457 0.88943096246814 0.10652801141987 15.999 7 O 0.32743848541357 0.43800752294543 0.10652801141987 15.999 8 O 0.11056903753186 0.43800752294543 0.89347198858013 15.999 9 O 0.56199247705457 0.67256151458643 0.89347198858013 15.999 10 O 0.56199247705457 0.67256151458643 0.60652801141987 15.999 *11 O 0.85555448660799 0.59956008272000 0.75000000000000 15.999 12 O 0.40043991728000 0.25599440388799 0.75000000000000 15.999 13 O 0.74400559611201 0.14444551339201 0.75000000000000 15.999 14 O 0.85555448660799 0.25599440388799 0.25000000000000 15.999 15 O 0.74400559611201 0.59956008272000 0.25000000000000 15.999 16 O 0.40043991728000 0.14444551339201 0.25000000000000 15.999 17 O 0.32743848541357 0.88943096246814 0.89347198858013 15.999 18 O 0.11056903753186 0.43800752294543 0.60652801141987 15.999 *19 Si 0.96813968075348 0.54597757052358 0.25000000000000 28.085 20 Si 0.57783788977011 0.03186031924652 0.25000000000000 28.085 21 Si 0.45402242947642 0.42216211022989 0.25000000000000 28.085 22 Si 0.57783788977011 0.54597757052358 0.75000000000000 28.085 23 Si 0.96813968075348 0.42216211022989 0.75000000000000 28.085 24 Si 0.45402242947642 0.03186031924652 0.75000000000000 28.085 *25 Si 0.33333333333333 0.66666666666667 0.50000000000000 28.085 26 Si 0.33333333333333 0.66666666666667 0.00000000000000 28.085 *27 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 28 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.514935513121772 0.000000000000000 0.000000000000000 b -3.257467756560886 5.642099658380861 0.000000000000000 c 0.000000000000000 0.000000000000000 9.424179940000000 Atomic positions (fractional): *1 O 0.32743848541357 0.43800752294543 0.39347198858013 15.999 > 1 2 O 0.32743848541357 0.88943096246814 0.60652801141987 15.999 > 2 3 O 0.11056903753186 0.67256151458643 0.39347198858013 15.999 > 3 4 O 0.56199247705457 0.88943096246814 0.39347198858013 15.999 > 4 5 O 0.11056903753186 0.67256151458643 0.10652801141987 15.999 > 5 6 O 0.56199247705457 0.88943096246814 0.10652801141987 15.999 > 6 7 O 0.32743848541357 0.43800752294543 0.10652801141987 15.999 > 7 8 O 0.11056903753186 0.43800752294543 0.89347198858013 15.999 > 8 9 O 0.56199247705457 0.67256151458643 0.89347198858013 15.999 > 9 10 O 0.56199247705457 0.67256151458643 0.60652801141987 15.999 > 10 *11 O 0.85555448660799 0.59956008272000 0.75000000000000 15.999 > 11 12 O 0.40043991728000 0.25599440388799 0.75000000000000 15.999 > 12 13 O 0.74400559611201 0.14444551339201 0.75000000000000 15.999 > 13 14 O 0.85555448660799 0.25599440388799 0.25000000000000 15.999 > 14 15 O 0.74400559611201 0.59956008272000 0.25000000000000 15.999 > 15 16 O 0.40043991728000 0.14444551339201 0.25000000000000 15.999 > 16 17 O 0.32743848541357 0.88943096246814 0.89347198858013 15.999 > 17 18 O 0.11056903753186 0.43800752294543 0.60652801141987 15.999 > 18 *19 Si 0.96813968075348 0.54597757052358 0.25000000000000 28.085 > 19 20 Si 0.57783788977011 0.03186031924652 0.25000000000000 28.085 > 20 21 Si 0.45402242947642 0.42216211022989 0.25000000000000 28.085 > 21 22 Si 0.57783788977011 0.54597757052358 0.75000000000000 28.085 > 22 23 Si 0.96813968075348 0.42216211022989 0.75000000000000 28.085 > 23 24 Si 0.45402242947642 0.03186031924652 0.75000000000000 28.085 > 24 *25 Si 0.33333333333333 0.66666666666667 0.50000000000000 28.085 > 25 26 Si 0.33333333333333 0.66666666666667 0.00000000000000 28.085 > 26 *27 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 27 28 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.029871026243544 0.000000000000000 0.000000000000000 b -6.514935513121772 11.284199316761722 0.000000000000000 c 0.000000000000000 0.000000000000000 9.424179940000000 Atomic positions (fractional): *1 O 0.16371924270679 0.21900376147271 0.39347198858013 15.999 > 1 2 O 0.66371924270679 0.21900376147271 0.39347198858013 15.999 > 1 3 O 0.16371924270679 0.71900376147271 0.39347198858013 15.999 > 1 4 O 0.66371924270679 0.71900376147271 0.39347198858013 15.999 > 1 5 O 0.16371924270679 0.44471548123407 0.60652801141987 15.999 > 2 6 O 0.66371924270679 0.44471548123407 0.60652801141987 15.999 > 2 7 O 0.16371924270679 0.94471548123407 0.60652801141987 15.999 > 2 8 O 0.66371924270679 0.94471548123407 0.60652801141987 15.999 > 2 9 O 0.05528451876593 0.33628075729321 0.39347198858013 15.999 > 3 10 O 0.55528451876593 0.33628075729321 0.39347198858013 15.999 > 3 11 O 0.05528451876593 0.83628075729321 0.39347198858013 15.999 > 3 12 O 0.55528451876593 0.83628075729321 0.39347198858013 15.999 > 3 13 O 0.28099623852729 0.44471548123407 0.39347198858013 15.999 > 4 14 O 0.78099623852729 0.44471548123407 0.39347198858013 15.999 > 4 15 O 0.28099623852729 0.94471548123407 0.39347198858013 15.999 > 4 16 O 0.78099623852729 0.94471548123407 0.39347198858013 15.999 > 4 17 O 0.05528451876593 0.33628075729321 0.10652801141987 15.999 > 5 18 O 0.55528451876593 0.33628075729321 0.10652801141987 15.999 > 5 19 O 0.05528451876593 0.83628075729321 0.10652801141987 15.999 > 5 20 O 0.55528451876593 0.83628075729321 0.10652801141987 15.999 > 5 21 O 0.28099623852729 0.44471548123407 0.10652801141987 15.999 > 6 22 O 0.78099623852729 0.44471548123407 0.10652801141987 15.999 > 6 23 O 0.28099623852729 0.94471548123407 0.10652801141987 15.999 > 6 24 O 0.78099623852729 0.94471548123407 0.10652801141987 15.999 > 6 25 O 0.16371924270679 0.21900376147271 0.10652801141987 15.999 > 7 26 O 0.66371924270679 0.21900376147271 0.10652801141987 15.999 > 7 27 O 0.16371924270679 0.71900376147271 0.10652801141987 15.999 > 7 28 O 0.66371924270679 0.71900376147271 0.10652801141987 15.999 > 7 29 O 0.05528451876593 0.21900376147271 0.89347198858013 15.999 > 8 30 O 0.55528451876593 0.21900376147271 0.89347198858013 15.999 > 8 31 O 0.05528451876593 0.71900376147271 0.89347198858013 15.999 > 8 32 O 0.55528451876593 0.71900376147271 0.89347198858013 15.999 > 8 33 O 0.28099623852729 0.33628075729321 0.89347198858013 15.999 > 9 34 O 0.78099623852729 0.33628075729321 0.89347198858013 15.999 > 9 35 O 0.28099623852729 0.83628075729321 0.89347198858013 15.999 > 9 36 O 0.78099623852729 0.83628075729321 0.89347198858013 15.999 > 9 37 O 0.28099623852729 0.33628075729321 0.60652801141987 15.999 > 10 38 O 0.78099623852729 0.33628075729321 0.60652801141987 15.999 > 10 39 O 0.28099623852729 0.83628075729321 0.60652801141987 15.999 > 10 40 O 0.78099623852729 0.83628075729321 0.60652801141987 15.999 > 10 *41 O 0.42777724330400 0.29978004136000 0.75000000000000 15.999 > 11 42 O 0.92777724330400 0.29978004136000 0.75000000000000 15.999 > 11 43 O 0.42777724330400 0.79978004136000 0.75000000000000 15.999 > 11 44 O 0.92777724330400 0.79978004136000 0.75000000000000 15.999 > 11 45 O 0.20021995864000 0.12799720194400 0.75000000000000 15.999 > 12 46 O 0.70021995864000 0.12799720194400 0.75000000000000 15.999 > 12 47 O 0.20021995864000 0.62799720194400 0.75000000000000 15.999 > 12 48 O 0.70021995864000 0.62799720194400 0.75000000000000 15.999 > 12 49 O 0.37200279805600 0.07222275669600 0.75000000000000 15.999 > 13 50 O 0.87200279805600 0.07222275669600 0.75000000000000 15.999 > 13 51 O 0.37200279805600 0.57222275669600 0.75000000000000 15.999 > 13 52 O 0.87200279805600 0.57222275669600 0.75000000000000 15.999 > 13 53 O 0.42777724330400 0.12799720194400 0.25000000000000 15.999 > 14 54 O 0.92777724330400 0.12799720194400 0.25000000000000 15.999 > 14 55 O 0.42777724330400 0.62799720194400 0.25000000000000 15.999 > 14 56 O 0.92777724330400 0.62799720194400 0.25000000000000 15.999 > 14 57 O 0.37200279805600 0.29978004136000 0.25000000000000 15.999 > 15 58 O 0.87200279805600 0.29978004136000 0.25000000000000 15.999 > 15 59 O 0.37200279805600 0.79978004136000 0.25000000000000 15.999 > 15 60 O 0.87200279805600 0.79978004136000 0.25000000000000 15.999 > 15 61 O 0.20021995864000 0.07222275669600 0.25000000000000 15.999 > 16 62 O 0.70021995864000 0.07222275669600 0.25000000000000 15.999 > 16 63 O 0.20021995864000 0.57222275669600 0.25000000000000 15.999 > 16 64 O 0.70021995864000 0.57222275669600 0.25000000000000 15.999 > 16 65 O 0.16371924270679 0.44471548123407 0.89347198858013 15.999 > 17 66 O 0.66371924270679 0.44471548123407 0.89347198858013 15.999 > 17 67 O 0.16371924270679 0.94471548123407 0.89347198858013 15.999 > 17 68 O 0.66371924270679 0.94471548123407 0.89347198858013 15.999 > 17 69 O 0.05528451876593 0.21900376147271 0.60652801141987 15.999 > 18 70 O 0.55528451876593 0.21900376147271 0.60652801141987 15.999 > 18 71 O 0.05528451876593 0.71900376147271 0.60652801141987 15.999 > 18 72 O 0.55528451876593 0.71900376147271 0.60652801141987 15.999 > 18 *73 Si 0.48406984037674 0.27298878526179 0.25000000000000 28.085 > 19 74 Si 0.98406984037674 0.27298878526179 0.25000000000000 28.085 > 19 75 Si 0.48406984037674 0.77298878526179 0.25000000000000 28.085 > 19 76 Si 0.98406984037674 0.77298878526179 0.25000000000000 28.085 > 19 77 Si 0.28891894488505 0.01593015962326 0.25000000000000 28.085 > 20 78 Si 0.78891894488505 0.01593015962326 0.25000000000000 28.085 > 20 79 Si 0.28891894488505 0.51593015962326 0.25000000000000 28.085 > 20 80 Si 0.78891894488505 0.51593015962326 0.25000000000000 28.085 > 20 81 Si 0.22701121473821 0.21108105511495 0.25000000000000 28.085 > 21 82 Si 0.72701121473821 0.21108105511495 0.25000000000000 28.085 > 21 83 Si 0.22701121473821 0.71108105511495 0.25000000000000 28.085 > 21 84 Si 0.72701121473821 0.71108105511495 0.25000000000000 28.085 > 21 85 Si 0.28891894488505 0.27298878526179 0.75000000000000 28.085 > 22 86 Si 0.78891894488505 0.27298878526179 0.75000000000000 28.085 > 22 87 Si 0.28891894488505 0.77298878526179 0.75000000000000 28.085 > 22 88 Si 0.78891894488505 0.77298878526179 0.75000000000000 28.085 > 22 89 Si 0.48406984037674 0.21108105511495 0.75000000000000 28.085 > 23 90 Si 0.98406984037674 0.21108105511495 0.75000000000000 28.085 > 23 91 Si 0.48406984037674 0.71108105511495 0.75000000000000 28.085 > 23 92 Si 0.98406984037674 0.71108105511495 0.75000000000000 28.085 > 23 93 Si 0.22701121473821 0.01593015962326 0.75000000000000 28.085 > 24 94 Si 0.72701121473821 0.01593015962326 0.75000000000000 28.085 > 24 95 Si 0.22701121473821 0.51593015962326 0.75000000000000 28.085 > 24 96 Si 0.72701121473821 0.51593015962326 0.75000000000000 28.085 > 24 *97 Si 0.16666666666667 0.33333333333333 0.50000000000000 28.085 > 25 98 Si 0.66666666666667 0.33333333333333 0.50000000000000 28.085 > 25 99 Si 0.16666666666667 0.83333333333333 0.50000000000000 28.085 > 25 100 Si 0.66666666666667 0.83333333333333 0.50000000000000 28.085 > 25 101 Si 0.16666666666667 0.33333333333333 0.00000000000000 28.085 > 26 102 Si 0.66666666666667 0.33333333333333 0.00000000000000 28.085 > 26 103 Si 0.16666666666667 0.83333333333333 0.00000000000000 28.085 > 26 104 Si 0.66666666666667 0.83333333333333 0.00000000000000 28.085 > 26 *105 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 27 106 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 27 107 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 27 108 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 27 109 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 28 110 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 28 111 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 28 112 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9498920 -0.0000000 0.0000000 0.0000000 2.9498920 0.0000000 0.0000000 0.0000000 2.8608565 -------------------------- Born effective charges -------------------------- 1 O -1.6327241 0.1803664 0.5711521 0.2279646 -1.8233683 -0.2208569 0.5596513 -0.1891672 -2.1051802 2 O -1.5988947 0.2084332 -0.0943083 0.1608350 -1.8571976 -0.6050607 -0.1160020 -0.5792558 -2.1051802 3 O -1.9525197 -0.0433305 -0.4768437 0.0042677 -1.5035726 -0.3842037 -0.4436492 -0.3900886 -2.1051802 4 O -1.5988947 -0.2084332 -0.0943083 -0.1608350 -1.8571976 0.6050607 -0.1160020 0.5792558 -2.1051802 5 O -1.9525197 -0.0433305 0.4768437 0.0042677 -1.5035726 0.3842037 0.4436492 0.3900886 -2.1051802 6 O -1.5988947 -0.2084332 0.0943083 -0.1608350 -1.8571976 -0.6050607 0.1160020 -0.5792558 -2.1051802 7 O -1.6327241 0.1803664 -0.5711521 0.2279646 -1.8233683 0.2208569 -0.5596513 0.1891672 -2.1051802 8 O -1.6327241 -0.1803664 -0.5711521 -0.2279646 -1.8233683 -0.2208569 -0.5596513 -0.1891672 -2.1051802 9 O -1.9525197 0.0433305 0.4768437 -0.0042677 -1.5035726 -0.3842037 0.4436492 -0.3900886 -2.1051802 10 O -1.9525197 0.0433305 -0.4768437 -0.0042677 -1.5035726 0.3842037 -0.4436492 0.3900886 -2.1051802 11 O -2.6834791 0.2982523 -0.0000000 0.3325711 -1.5224633 0.0000000 0.0000000 0.0000000 -1.1023038 12 O -1.5395628 0.3278693 -0.0000000 0.3621881 -2.6663796 0.0000000 0.0000000 0.0000000 -1.1023038 13 O -2.0858718 -0.6775998 -0.0000000 -0.6432810 -2.1200706 0.0000000 0.0000000 0.0000000 -1.1023038 14 O -1.5395628 -0.3278693 -0.0000000 -0.3621881 -2.6663796 0.0000000 0.0000000 0.0000000 -1.1023038 15 O -2.6834791 -0.2982523 -0.0000000 -0.3325711 -1.5224633 0.0000000 0.0000000 0.0000000 -1.1023038 16 O -2.0858718 0.6775998 -0.0000000 0.6432810 -2.1200706 0.0000000 0.0000000 0.0000000 -1.1023038 17 O -1.5988947 0.2084332 0.0943083 0.1608350 -1.8571976 0.6050607 0.1160020 0.5792558 -2.1051802 18 O -1.6327241 -0.1803664 0.5711521 -0.2279646 -1.8233683 0.2208569 0.5596513 0.1891672 -2.1051802 19 Si 3.3589319 0.2621942 -0.0000000 0.2218565 3.2536794 0.0000000 0.0000000 0.0000000 3.0522257 20 Si 3.0703924 -0.0552681 -0.0000000 -0.0956059 3.5422189 0.0000000 0.0000000 0.0000000 3.0522257 21 Si 3.4895926 -0.1464195 -0.0000000 -0.1867572 3.1230187 0.0000000 0.0000000 0.0000000 3.0522257 22 Si 3.3589319 -0.2621942 -0.0000000 -0.2218565 3.2536794 0.0000000 0.0000000 0.0000000 3.0522257 23 Si 3.4895926 0.1464195 -0.0000000 0.1867572 3.1230187 0.0000000 0.0000000 0.0000000 3.0522257 24 Si 3.0703924 0.0552681 -0.0000000 0.0956059 3.5422189 0.0000000 0.0000000 0.0000000 3.0522257 25 Si 3.8086398 -0.0000000 -0.0000000 -0.0000000 3.8086398 0.0000000 0.0000000 0.0000000 4.4340585 26 Si 3.8086398 -0.0000000 -0.0000000 -0.0000000 3.8086398 0.0000000 0.0000000 0.0000000 4.4340585 27 Ba 2.9496339 -0.0000000 -0.0000000 -0.0000000 2.9496339 0.0000000 0.0000000 0.0000000 2.3472568 28 Ba 2.9496339 -0.0000000 -0.0000000 -0.0000000 2.9496339 0.0000000 0.0000000 0.0000000 2.3472568 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1274 Number of blocks in projector: 584 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 666 Use submatrix version of eigh solver. (1) Block: 500 / 666 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 666 / 666 (1) 156 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 424 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 184 Use standard eigh solver. Tree of FC basis block matrices: - (1274, 1251), data: False |-- (184, 179), data: True |-- (424, 420), data: True |-- (666, 652), data: False |-- (666, 10), data: (666, 24) @ (24, 10) |-- (166, 156), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 236), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 100 / 320 - Time: 1.542 Solver_block: 200 / 320 - Time: 1.541 Solver_block: 300 / 320 - Time: 1.539 Solver_block: 320 / 320 - Time: 0.355 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 5.009 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1274 Number of blocks in projector: 584 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 666 Use submatrix version of eigh solver. (1) Block: 500 / 666 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 666 / 666 (1) 156 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 424 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 184 Use standard eigh solver. Tree of FC basis block matrices: - (1274, 1251), data: False |-- (184, 179), data: True |-- (424, 420), data: True |-- (666, 652), data: False |-- (666, 10), data: (666, 24) @ (24, 10) |-- (166, 156), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 236), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:20:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:20:38]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-6c2 (188) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.514935513121772 0.000000000000000 0.000000000000000 b -3.257467756560886 5.642099658380861 0.000000000000000 c 0.000000000000000 0.000000000000000 9.424179940000000 Atomic positions (fractional): 1 O 0.32743848541357 0.43800752294543 0.39347198858013 15.999 2 O 0.32743848541357 0.88943096246814 0.60652801141987 15.999 3 O 0.11056903753186 0.67256151458643 0.39347198858013 15.999 4 O 0.56199247705457 0.88943096246814 0.39347198858013 15.999 5 O 0.11056903753186 0.67256151458643 0.10652801141987 15.999 6 O 0.56199247705457 0.88943096246814 0.10652801141987 15.999 7 O 0.32743848541357 0.43800752294543 0.10652801141987 15.999 8 O 0.11056903753186 0.43800752294543 0.89347198858013 15.999 9 O 0.56199247705457 0.67256151458643 0.89347198858013 15.999 10 O 0.56199247705457 0.67256151458643 0.60652801141987 15.999 11 O 0.85555448660799 0.59956008272000 0.75000000000000 15.999 12 O 0.40043991728000 0.25599440388799 0.75000000000000 15.999 13 O 0.74400559611201 0.14444551339201 0.75000000000000 15.999 14 O 0.85555448660799 0.25599440388799 0.25000000000000 15.999 15 O 0.74400559611201 0.59956008272000 0.25000000000000 15.999 16 O 0.40043991728000 0.14444551339201 0.25000000000000 15.999 17 O 0.32743848541357 0.88943096246814 0.89347198858013 15.999 18 O 0.11056903753186 0.43800752294543 0.60652801141987 15.999 19 Si 0.96813968075348 0.54597757052358 0.25000000000000 28.085 20 Si 0.57783788977011 0.03186031924652 0.25000000000000 28.085 21 Si 0.45402242947642 0.42216211022989 0.25000000000000 28.085 22 Si 0.57783788977011 0.54597757052358 0.75000000000000 28.085 23 Si 0.96813968075348 0.42216211022989 0.75000000000000 28.085 24 Si 0.45402242947642 0.03186031924652 0.75000000000000 28.085 25 Si 0.33333333333333 0.66666666666667 0.50000000000000 28.085 26 Si 0.33333333333333 0.66666666666667 0.00000000000000 28.085 27 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 28 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.029871026243544 0.000000000000000 0.000000000000000 b -6.514935513121772 11.284199316761722 0.000000000000000 c 0.000000000000000 0.000000000000000 9.424179940000000 Atomic positions (fractional): 1 O 0.16371924270679 0.21900376147271 0.39347198858013 15.999 > 1 2 O 0.66371924270679 0.21900376147271 0.39347198858013 15.999 > 1 3 O 0.16371924270679 0.71900376147271 0.39347198858013 15.999 > 1 4 O 0.66371924270679 0.71900376147271 0.39347198858013 15.999 > 1 5 O 0.16371924270679 0.44471548123407 0.60652801141987 15.999 > 5 6 O 0.66371924270679 0.44471548123407 0.60652801141987 15.999 > 5 7 O 0.16371924270679 0.94471548123407 0.60652801141987 15.999 > 5 8 O 0.66371924270679 0.94471548123407 0.60652801141987 15.999 > 5 9 O 0.05528451876593 0.33628075729321 0.39347198858013 15.999 > 9 10 O 0.55528451876593 0.33628075729321 0.39347198858013 15.999 > 9 11 O 0.05528451876593 0.83628075729321 0.39347198858013 15.999 > 9 12 O 0.55528451876593 0.83628075729321 0.39347198858013 15.999 > 9 13 O 0.28099623852729 0.44471548123407 0.39347198858013 15.999 > 13 14 O 0.78099623852729 0.44471548123407 0.39347198858013 15.999 > 13 15 O 0.28099623852729 0.94471548123407 0.39347198858013 15.999 > 13 16 O 0.78099623852729 0.94471548123407 0.39347198858013 15.999 > 13 17 O 0.05528451876593 0.33628075729321 0.10652801141987 15.999 > 17 18 O 0.55528451876593 0.33628075729321 0.10652801141987 15.999 > 17 19 O 0.05528451876593 0.83628075729321 0.10652801141987 15.999 > 17 20 O 0.55528451876593 0.83628075729321 0.10652801141987 15.999 > 17 21 O 0.28099623852729 0.44471548123407 0.10652801141987 15.999 > 21 22 O 0.78099623852729 0.44471548123407 0.10652801141987 15.999 > 21 23 O 0.28099623852729 0.94471548123407 0.10652801141987 15.999 > 21 24 O 0.78099623852729 0.94471548123407 0.10652801141987 15.999 > 21 25 O 0.16371924270679 0.21900376147271 0.10652801141987 15.999 > 25 26 O 0.66371924270679 0.21900376147271 0.10652801141987 15.999 > 25 27 O 0.16371924270679 0.71900376147271 0.10652801141987 15.999 > 25 28 O 0.66371924270679 0.71900376147271 0.10652801141987 15.999 > 25 29 O 0.05528451876593 0.21900376147271 0.89347198858013 15.999 > 29 30 O 0.55528451876593 0.21900376147271 0.89347198858013 15.999 > 29 31 O 0.05528451876593 0.71900376147271 0.89347198858013 15.999 > 29 32 O 0.55528451876593 0.71900376147271 0.89347198858013 15.999 > 29 33 O 0.28099623852729 0.33628075729321 0.89347198858013 15.999 > 33 34 O 0.78099623852729 0.33628075729321 0.89347198858013 15.999 > 33 35 O 0.28099623852729 0.83628075729321 0.89347198858013 15.999 > 33 36 O 0.78099623852729 0.83628075729321 0.89347198858013 15.999 > 33 37 O 0.28099623852729 0.33628075729321 0.60652801141987 15.999 > 37 38 O 0.78099623852729 0.33628075729321 0.60652801141987 15.999 > 37 39 O 0.28099623852729 0.83628075729321 0.60652801141987 15.999 > 37 40 O 0.78099623852729 0.83628075729321 0.60652801141987 15.999 > 37 41 O 0.42777724330400 0.29978004136000 0.75000000000000 15.999 > 41 42 O 0.92777724330400 0.29978004136000 0.75000000000000 15.999 > 41 43 O 0.42777724330400 0.79978004136000 0.75000000000000 15.999 > 41 44 O 0.92777724330400 0.79978004136000 0.75000000000000 15.999 > 41 45 O 0.20021995864000 0.12799720194400 0.75000000000000 15.999 > 45 46 O 0.70021995864000 0.12799720194400 0.75000000000000 15.999 > 45 47 O 0.20021995864000 0.62799720194400 0.75000000000000 15.999 > 45 48 O 0.70021995864000 0.62799720194400 0.75000000000000 15.999 > 45 49 O 0.37200279805600 0.07222275669600 0.75000000000000 15.999 > 49 50 O 0.87200279805600 0.07222275669600 0.75000000000000 15.999 > 49 51 O 0.37200279805600 0.57222275669600 0.75000000000000 15.999 > 49 52 O 0.87200279805600 0.57222275669600 0.75000000000000 15.999 > 49 53 O 0.42777724330400 0.12799720194400 0.25000000000000 15.999 > 53 54 O 0.92777724330400 0.12799720194400 0.25000000000000 15.999 > 53 55 O 0.42777724330400 0.62799720194400 0.25000000000000 15.999 > 53 56 O 0.92777724330400 0.62799720194400 0.25000000000000 15.999 > 53 57 O 0.37200279805600 0.29978004136000 0.25000000000000 15.999 > 57 58 O 0.87200279805600 0.29978004136000 0.25000000000000 15.999 > 57 59 O 0.37200279805600 0.79978004136000 0.25000000000000 15.999 > 57 60 O 0.87200279805600 0.79978004136000 0.25000000000000 15.999 > 57 61 O 0.20021995864000 0.07222275669600 0.25000000000000 15.999 > 61 62 O 0.70021995864000 0.07222275669600 0.25000000000000 15.999 > 61 63 O 0.20021995864000 0.57222275669600 0.25000000000000 15.999 > 61 64 O 0.70021995864000 0.57222275669600 0.25000000000000 15.999 > 61 65 O 0.16371924270679 0.44471548123407 0.89347198858013 15.999 > 65 66 O 0.66371924270679 0.44471548123407 0.89347198858013 15.999 > 65 67 O 0.16371924270679 0.94471548123407 0.89347198858013 15.999 > 65 68 O 0.66371924270679 0.94471548123407 0.89347198858013 15.999 > 65 69 O 0.05528451876593 0.21900376147271 0.60652801141987 15.999 > 69 70 O 0.55528451876593 0.21900376147271 0.60652801141987 15.999 > 69 71 O 0.05528451876593 0.71900376147271 0.60652801141987 15.999 > 69 72 O 0.55528451876593 0.71900376147271 0.60652801141987 15.999 > 69 73 Si 0.48406984037674 0.27298878526179 0.25000000000000 28.085 > 73 74 Si 0.98406984037674 0.27298878526179 0.25000000000000 28.085 > 73 75 Si 0.48406984037674 0.77298878526179 0.25000000000000 28.085 > 73 76 Si 0.98406984037674 0.77298878526179 0.25000000000000 28.085 > 73 77 Si 0.28891894488505 0.01593015962326 0.25000000000000 28.085 > 77 78 Si 0.78891894488505 0.01593015962326 0.25000000000000 28.085 > 77 79 Si 0.28891894488505 0.51593015962326 0.25000000000000 28.085 > 77 80 Si 0.78891894488505 0.51593015962326 0.25000000000000 28.085 > 77 81 Si 0.22701121473821 0.21108105511495 0.25000000000000 28.085 > 81 82 Si 0.72701121473821 0.21108105511495 0.25000000000000 28.085 > 81 83 Si 0.22701121473821 0.71108105511495 0.25000000000000 28.085 > 81 84 Si 0.72701121473821 0.71108105511495 0.25000000000000 28.085 > 81 85 Si 0.28891894488505 0.27298878526179 0.75000000000000 28.085 > 85 86 Si 0.78891894488505 0.27298878526179 0.75000000000000 28.085 > 85 87 Si 0.28891894488505 0.77298878526179 0.75000000000000 28.085 > 85 88 Si 0.78891894488505 0.77298878526179 0.75000000000000 28.085 > 85 89 Si 0.48406984037674 0.21108105511495 0.75000000000000 28.085 > 89 90 Si 0.98406984037674 0.21108105511495 0.75000000000000 28.085 > 89 91 Si 0.48406984037674 0.71108105511495 0.75000000000000 28.085 > 89 92 Si 0.98406984037674 0.71108105511495 0.75000000000000 28.085 > 89 93 Si 0.22701121473821 0.01593015962326 0.75000000000000 28.085 > 93 94 Si 0.72701121473821 0.01593015962326 0.75000000000000 28.085 > 93 95 Si 0.22701121473821 0.51593015962326 0.75000000000000 28.085 > 93 96 Si 0.72701121473821 0.51593015962326 0.75000000000000 28.085 > 93 97 Si 0.16666666666667 0.33333333333333 0.50000000000000 28.085 > 97 98 Si 0.66666666666667 0.33333333333333 0.50000000000000 28.085 > 97 99 Si 0.16666666666667 0.83333333333333 0.50000000000000 28.085 > 97 100 Si 0.66666666666667 0.83333333333333 0.50000000000000 28.085 > 97 101 Si 0.16666666666667 0.33333333333333 0.00000000000000 28.085 > 101 102 Si 0.66666666666667 0.33333333333333 0.00000000000000 28.085 > 101 103 Si 0.16666666666667 0.83333333333333 0.00000000000000 28.085 > 101 104 Si 0.66666666666667 0.83333333333333 0.00000000000000 28.085 > 101 105 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 105 106 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 105 107 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 105 108 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 105 109 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 109 110 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 109 111 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 109 112 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9498920 -0.0000000 0.0000000 0.0000000 2.9498920 0.0000000 0.0000000 0.0000000 2.8608565 -------------------------- Born effective charges -------------------------- 1 O -1.6327241 0.1803664 0.5711521 0.2279646 -1.8233683 -0.2208569 0.5596513 -0.1891672 -2.1051802 2 O -1.5988947 0.2084332 -0.0943083 0.1608350 -1.8571976 -0.6050607 -0.1160020 -0.5792558 -2.1051802 3 O -1.9525197 -0.0433305 -0.4768437 0.0042677 -1.5035726 -0.3842037 -0.4436492 -0.3900886 -2.1051802 4 O -1.5988947 -0.2084332 -0.0943083 -0.1608350 -1.8571976 0.6050607 -0.1160020 0.5792558 -2.1051802 5 O -1.9525197 -0.0433305 0.4768437 0.0042677 -1.5035726 0.3842037 0.4436492 0.3900886 -2.1051802 6 O -1.5988947 -0.2084332 0.0943083 -0.1608350 -1.8571976 -0.6050607 0.1160020 -0.5792558 -2.1051802 7 O -1.6327241 0.1803664 -0.5711521 0.2279646 -1.8233683 0.2208569 -0.5596513 0.1891672 -2.1051802 8 O -1.6327241 -0.1803664 -0.5711521 -0.2279646 -1.8233683 -0.2208569 -0.5596513 -0.1891672 -2.1051802 9 O -1.9525197 0.0433305 0.4768437 -0.0042677 -1.5035726 -0.3842037 0.4436492 -0.3900886 -2.1051802 10 O -1.9525197 0.0433305 -0.4768437 -0.0042677 -1.5035726 0.3842037 -0.4436492 0.3900886 -2.1051802 11 O -2.6834791 0.2982523 -0.0000000 0.3325711 -1.5224633 0.0000000 0.0000000 0.0000000 -1.1023038 12 O -1.5395628 0.3278693 -0.0000000 0.3621881 -2.6663796 0.0000000 0.0000000 0.0000000 -1.1023038 13 O -2.0858718 -0.6775998 -0.0000000 -0.6432810 -2.1200706 0.0000000 0.0000000 0.0000000 -1.1023038 14 O -1.5395628 -0.3278693 -0.0000000 -0.3621881 -2.6663796 0.0000000 0.0000000 0.0000000 -1.1023038 15 O -2.6834791 -0.2982523 -0.0000000 -0.3325711 -1.5224633 0.0000000 0.0000000 0.0000000 -1.1023038 16 O -2.0858718 0.6775998 -0.0000000 0.6432810 -2.1200706 0.0000000 0.0000000 0.0000000 -1.1023038 17 O -1.5988947 0.2084332 0.0943083 0.1608350 -1.8571976 0.6050607 0.1160020 0.5792558 -2.1051802 18 O -1.6327241 -0.1803664 0.5711521 -0.2279646 -1.8233683 0.2208569 0.5596513 0.1891672 -2.1051802 19 Si 3.3589319 0.2621942 -0.0000000 0.2218565 3.2536794 0.0000000 0.0000000 0.0000000 3.0522257 20 Si 3.0703924 -0.0552681 -0.0000000 -0.0956059 3.5422189 0.0000000 0.0000000 0.0000000 3.0522257 21 Si 3.4895926 -0.1464195 -0.0000000 -0.1867572 3.1230187 0.0000000 0.0000000 0.0000000 3.0522257 22 Si 3.3589319 -0.2621942 -0.0000000 -0.2218565 3.2536794 0.0000000 0.0000000 0.0000000 3.0522257 23 Si 3.4895926 0.1464195 -0.0000000 0.1867572 3.1230187 0.0000000 0.0000000 0.0000000 3.0522257 24 Si 3.0703924 0.0552681 -0.0000000 0.0956059 3.5422189 0.0000000 0.0000000 0.0000000 3.0522257 25 Si 3.8086398 -0.0000000 -0.0000000 -0.0000000 3.8086398 0.0000000 0.0000000 0.0000000 4.4340585 26 Si 3.8086398 -0.0000000 -0.0000000 -0.0000000 3.8086398 0.0000000 0.0000000 0.0000000 4.4340585 27 Ba 2.9496339 -0.0000000 -0.0000000 -0.0000000 2.9496339 0.0000000 0.0000000 0.0000000 2.3472568 28 Ba 2.9496339 -0.0000000 -0.0000000 -0.0000000 2.9496339 0.0000000 0.0000000 0.0000000 2.3472568 ---------------------------------------------------------------------------- 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 105, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000053 (xyx) -0.00000053 (xyx) -0.00000053 (xxy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000024 (xz) -0.00000024 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:20:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:20:58]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-6c2 (188) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.514935513121772 0.000000000000000 0.000000000000000 b -3.257467756560886 5.642099658380861 0.000000000000000 c 0.000000000000000 0.000000000000000 9.424179940000000 Atomic positions (fractional): 1 O 0.32743848541357 0.43800752294543 0.39347198858013 15.999 2 O 0.32743848541357 0.88943096246814 0.60652801141987 15.999 3 O 0.11056903753186 0.67256151458643 0.39347198858013 15.999 4 O 0.56199247705457 0.88943096246814 0.39347198858013 15.999 5 O 0.11056903753186 0.67256151458643 0.10652801141987 15.999 6 O 0.56199247705457 0.88943096246814 0.10652801141987 15.999 7 O 0.32743848541357 0.43800752294543 0.10652801141987 15.999 8 O 0.11056903753186 0.43800752294543 0.89347198858013 15.999 9 O 0.56199247705457 0.67256151458643 0.89347198858013 15.999 10 O 0.56199247705457 0.67256151458643 0.60652801141987 15.999 11 O 0.85555448660799 0.59956008272000 0.75000000000000 15.999 12 O 0.40043991728000 0.25599440388799 0.75000000000000 15.999 13 O 0.74400559611201 0.14444551339201 0.75000000000000 15.999 14 O 0.85555448660799 0.25599440388799 0.25000000000000 15.999 15 O 0.74400559611201 0.59956008272000 0.25000000000000 15.999 16 O 0.40043991728000 0.14444551339201 0.25000000000000 15.999 17 O 0.32743848541357 0.88943096246814 0.89347198858013 15.999 18 O 0.11056903753186 0.43800752294543 0.60652801141987 15.999 19 Si 0.96813968075348 0.54597757052358 0.25000000000000 28.085 20 Si 0.57783788977011 0.03186031924652 0.25000000000000 28.085 21 Si 0.45402242947642 0.42216211022989 0.25000000000000 28.085 22 Si 0.57783788977011 0.54597757052358 0.75000000000000 28.085 23 Si 0.96813968075348 0.42216211022989 0.75000000000000 28.085 24 Si 0.45402242947642 0.03186031924652 0.75000000000000 28.085 25 Si 0.33333333333333 0.66666666666667 0.50000000000000 28.085 26 Si 0.33333333333333 0.66666666666667 0.00000000000000 28.085 27 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 28 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.029871026243544 0.000000000000000 0.000000000000000 b -6.514935513121772 11.284199316761722 0.000000000000000 c 0.000000000000000 0.000000000000000 9.424179940000000 Atomic positions (fractional): 1 O 0.16371924270679 0.21900376147271 0.39347198858013 15.999 > 1 2 O 0.66371924270679 0.21900376147271 0.39347198858013 15.999 > 1 3 O 0.16371924270679 0.71900376147271 0.39347198858013 15.999 > 1 4 O 0.66371924270679 0.71900376147271 0.39347198858013 15.999 > 1 5 O 0.16371924270679 0.44471548123407 0.60652801141987 15.999 > 5 6 O 0.66371924270679 0.44471548123407 0.60652801141987 15.999 > 5 7 O 0.16371924270679 0.94471548123407 0.60652801141987 15.999 > 5 8 O 0.66371924270679 0.94471548123407 0.60652801141987 15.999 > 5 9 O 0.05528451876593 0.33628075729321 0.39347198858013 15.999 > 9 10 O 0.55528451876593 0.33628075729321 0.39347198858013 15.999 > 9 11 O 0.05528451876593 0.83628075729321 0.39347198858013 15.999 > 9 12 O 0.55528451876593 0.83628075729321 0.39347198858013 15.999 > 9 13 O 0.28099623852729 0.44471548123407 0.39347198858013 15.999 > 13 14 O 0.78099623852729 0.44471548123407 0.39347198858013 15.999 > 13 15 O 0.28099623852729 0.94471548123407 0.39347198858013 15.999 > 13 16 O 0.78099623852729 0.94471548123407 0.39347198858013 15.999 > 13 17 O 0.05528451876593 0.33628075729321 0.10652801141987 15.999 > 17 18 O 0.55528451876593 0.33628075729321 0.10652801141987 15.999 > 17 19 O 0.05528451876593 0.83628075729321 0.10652801141987 15.999 > 17 20 O 0.55528451876593 0.83628075729321 0.10652801141987 15.999 > 17 21 O 0.28099623852729 0.44471548123407 0.10652801141987 15.999 > 21 22 O 0.78099623852729 0.44471548123407 0.10652801141987 15.999 > 21 23 O 0.28099623852729 0.94471548123407 0.10652801141987 15.999 > 21 24 O 0.78099623852729 0.94471548123407 0.10652801141987 15.999 > 21 25 O 0.16371924270679 0.21900376147271 0.10652801141987 15.999 > 25 26 O 0.66371924270679 0.21900376147271 0.10652801141987 15.999 > 25 27 O 0.16371924270679 0.71900376147271 0.10652801141987 15.999 > 25 28 O 0.66371924270679 0.71900376147271 0.10652801141987 15.999 > 25 29 O 0.05528451876593 0.21900376147271 0.89347198858013 15.999 > 29 30 O 0.55528451876593 0.21900376147271 0.89347198858013 15.999 > 29 31 O 0.05528451876593 0.71900376147271 0.89347198858013 15.999 > 29 32 O 0.55528451876593 0.71900376147271 0.89347198858013 15.999 > 29 33 O 0.28099623852729 0.33628075729321 0.89347198858013 15.999 > 33 34 O 0.78099623852729 0.33628075729321 0.89347198858013 15.999 > 33 35 O 0.28099623852729 0.83628075729321 0.89347198858013 15.999 > 33 36 O 0.78099623852729 0.83628075729321 0.89347198858013 15.999 > 33 37 O 0.28099623852729 0.33628075729321 0.60652801141987 15.999 > 37 38 O 0.78099623852729 0.33628075729321 0.60652801141987 15.999 > 37 39 O 0.28099623852729 0.83628075729321 0.60652801141987 15.999 > 37 40 O 0.78099623852729 0.83628075729321 0.60652801141987 15.999 > 37 41 O 0.42777724330400 0.29978004136000 0.75000000000000 15.999 > 41 42 O 0.92777724330400 0.29978004136000 0.75000000000000 15.999 > 41 43 O 0.42777724330400 0.79978004136000 0.75000000000000 15.999 > 41 44 O 0.92777724330400 0.79978004136000 0.75000000000000 15.999 > 41 45 O 0.20021995864000 0.12799720194400 0.75000000000000 15.999 > 45 46 O 0.70021995864000 0.12799720194400 0.75000000000000 15.999 > 45 47 O 0.20021995864000 0.62799720194400 0.75000000000000 15.999 > 45 48 O 0.70021995864000 0.62799720194400 0.75000000000000 15.999 > 45 49 O 0.37200279805600 0.07222275669600 0.75000000000000 15.999 > 49 50 O 0.87200279805600 0.07222275669600 0.75000000000000 15.999 > 49 51 O 0.37200279805600 0.57222275669600 0.75000000000000 15.999 > 49 52 O 0.87200279805600 0.57222275669600 0.75000000000000 15.999 > 49 53 O 0.42777724330400 0.12799720194400 0.25000000000000 15.999 > 53 54 O 0.92777724330400 0.12799720194400 0.25000000000000 15.999 > 53 55 O 0.42777724330400 0.62799720194400 0.25000000000000 15.999 > 53 56 O 0.92777724330400 0.62799720194400 0.25000000000000 15.999 > 53 57 O 0.37200279805600 0.29978004136000 0.25000000000000 15.999 > 57 58 O 0.87200279805600 0.29978004136000 0.25000000000000 15.999 > 57 59 O 0.37200279805600 0.79978004136000 0.25000000000000 15.999 > 57 60 O 0.87200279805600 0.79978004136000 0.25000000000000 15.999 > 57 61 O 0.20021995864000 0.07222275669600 0.25000000000000 15.999 > 61 62 O 0.70021995864000 0.07222275669600 0.25000000000000 15.999 > 61 63 O 0.20021995864000 0.57222275669600 0.25000000000000 15.999 > 61 64 O 0.70021995864000 0.57222275669600 0.25000000000000 15.999 > 61 65 O 0.16371924270679 0.44471548123407 0.89347198858013 15.999 > 65 66 O 0.66371924270679 0.44471548123407 0.89347198858013 15.999 > 65 67 O 0.16371924270679 0.94471548123407 0.89347198858013 15.999 > 65 68 O 0.66371924270679 0.94471548123407 0.89347198858013 15.999 > 65 69 O 0.05528451876593 0.21900376147271 0.60652801141987 15.999 > 69 70 O 0.55528451876593 0.21900376147271 0.60652801141987 15.999 > 69 71 O 0.05528451876593 0.71900376147271 0.60652801141987 15.999 > 69 72 O 0.55528451876593 0.71900376147271 0.60652801141987 15.999 > 69 73 Si 0.48406984037674 0.27298878526179 0.25000000000000 28.085 > 73 74 Si 0.98406984037674 0.27298878526179 0.25000000000000 28.085 > 73 75 Si 0.48406984037674 0.77298878526179 0.25000000000000 28.085 > 73 76 Si 0.98406984037674 0.77298878526179 0.25000000000000 28.085 > 73 77 Si 0.28891894488505 0.01593015962326 0.25000000000000 28.085 > 77 78 Si 0.78891894488505 0.01593015962326 0.25000000000000 28.085 > 77 79 Si 0.28891894488505 0.51593015962326 0.25000000000000 28.085 > 77 80 Si 0.78891894488505 0.51593015962326 0.25000000000000 28.085 > 77 81 Si 0.22701121473821 0.21108105511495 0.25000000000000 28.085 > 81 82 Si 0.72701121473821 0.21108105511495 0.25000000000000 28.085 > 81 83 Si 0.22701121473821 0.71108105511495 0.25000000000000 28.085 > 81 84 Si 0.72701121473821 0.71108105511495 0.25000000000000 28.085 > 81 85 Si 0.28891894488505 0.27298878526179 0.75000000000000 28.085 > 85 86 Si 0.78891894488505 0.27298878526179 0.75000000000000 28.085 > 85 87 Si 0.28891894488505 0.77298878526179 0.75000000000000 28.085 > 85 88 Si 0.78891894488505 0.77298878526179 0.75000000000000 28.085 > 85 89 Si 0.48406984037674 0.21108105511495 0.75000000000000 28.085 > 89 90 Si 0.98406984037674 0.21108105511495 0.75000000000000 28.085 > 89 91 Si 0.48406984037674 0.71108105511495 0.75000000000000 28.085 > 89 92 Si 0.98406984037674 0.71108105511495 0.75000000000000 28.085 > 89 93 Si 0.22701121473821 0.01593015962326 0.75000000000000 28.085 > 93 94 Si 0.72701121473821 0.01593015962326 0.75000000000000 28.085 > 93 95 Si 0.22701121473821 0.51593015962326 0.75000000000000 28.085 > 93 96 Si 0.72701121473821 0.51593015962326 0.75000000000000 28.085 > 93 97 Si 0.16666666666667 0.33333333333333 0.50000000000000 28.085 > 97 98 Si 0.66666666666667 0.33333333333333 0.50000000000000 28.085 > 97 99 Si 0.16666666666667 0.83333333333333 0.50000000000000 28.085 > 97 100 Si 0.66666666666667 0.83333333333333 0.50000000000000 28.085 > 97 101 Si 0.16666666666667 0.33333333333333 0.00000000000000 28.085 > 101 102 Si 0.66666666666667 0.33333333333333 0.00000000000000 28.085 > 101 103 Si 0.16666666666667 0.83333333333333 0.00000000000000 28.085 > 101 104 Si 0.66666666666667 0.83333333333333 0.00000000000000 28.085 > 101 105 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 105 106 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 105 107 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 105 108 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 105 109 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 109 110 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 109 111 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 109 112 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.9498920 -0.0000000 0.0000000 0.0000000 2.9498920 0.0000000 0.0000000 0.0000000 2.8608565 -------------------------- Born effective charges -------------------------- 1 O -1.6327241 0.1803664 0.5711521 0.2279646 -1.8233683 -0.2208569 0.5596513 -0.1891672 -2.1051802 2 O -1.5988947 0.2084332 -0.0943083 0.1608350 -1.8571976 -0.6050607 -0.1160020 -0.5792558 -2.1051802 3 O -1.9525197 -0.0433305 -0.4768437 0.0042677 -1.5035726 -0.3842037 -0.4436492 -0.3900886 -2.1051802 4 O -1.5988947 -0.2084332 -0.0943083 -0.1608350 -1.8571976 0.6050607 -0.1160020 0.5792558 -2.1051802 5 O -1.9525197 -0.0433305 0.4768437 0.0042677 -1.5035726 0.3842037 0.4436492 0.3900886 -2.1051802 6 O -1.5988947 -0.2084332 0.0943083 -0.1608350 -1.8571976 -0.6050607 0.1160020 -0.5792558 -2.1051802 7 O -1.6327241 0.1803664 -0.5711521 0.2279646 -1.8233683 0.2208569 -0.5596513 0.1891672 -2.1051802 8 O -1.6327241 -0.1803664 -0.5711521 -0.2279646 -1.8233683 -0.2208569 -0.5596513 -0.1891672 -2.1051802 9 O -1.9525197 0.0433305 0.4768437 -0.0042677 -1.5035726 -0.3842037 0.4436492 -0.3900886 -2.1051802 10 O -1.9525197 0.0433305 -0.4768437 -0.0042677 -1.5035726 0.3842037 -0.4436492 0.3900886 -2.1051802 11 O -2.6834791 0.2982523 -0.0000000 0.3325711 -1.5224633 0.0000000 0.0000000 0.0000000 -1.1023038 12 O -1.5395628 0.3278693 -0.0000000 0.3621881 -2.6663796 0.0000000 0.0000000 0.0000000 -1.1023038 13 O -2.0858718 -0.6775998 -0.0000000 -0.6432810 -2.1200706 0.0000000 0.0000000 0.0000000 -1.1023038 14 O -1.5395628 -0.3278693 -0.0000000 -0.3621881 -2.6663796 0.0000000 0.0000000 0.0000000 -1.1023038 15 O -2.6834791 -0.2982523 -0.0000000 -0.3325711 -1.5224633 0.0000000 0.0000000 0.0000000 -1.1023038 16 O -2.0858718 0.6775998 -0.0000000 0.6432810 -2.1200706 0.0000000 0.0000000 0.0000000 -1.1023038 17 O -1.5988947 0.2084332 0.0943083 0.1608350 -1.8571976 0.6050607 0.1160020 0.5792558 -2.1051802 18 O -1.6327241 -0.1803664 0.5711521 -0.2279646 -1.8233683 0.2208569 0.5596513 0.1891672 -2.1051802 19 Si 3.3589319 0.2621942 -0.0000000 0.2218565 3.2536794 0.0000000 0.0000000 0.0000000 3.0522257 20 Si 3.0703924 -0.0552681 -0.0000000 -0.0956059 3.5422189 0.0000000 0.0000000 0.0000000 3.0522257 21 Si 3.4895926 -0.1464195 -0.0000000 -0.1867572 3.1230187 0.0000000 0.0000000 0.0000000 3.0522257 22 Si 3.3589319 -0.2621942 -0.0000000 -0.2218565 3.2536794 0.0000000 0.0000000 0.0000000 3.0522257 23 Si 3.4895926 0.1464195 -0.0000000 0.1867572 3.1230187 0.0000000 0.0000000 0.0000000 3.0522257 24 Si 3.0703924 0.0552681 -0.0000000 0.0956059 3.5422189 0.0000000 0.0000000 0.0000000 3.0522257 25 Si 3.8086398 -0.0000000 -0.0000000 -0.0000000 3.8086398 0.0000000 0.0000000 0.0000000 4.4340585 26 Si 3.8086398 -0.0000000 -0.0000000 -0.0000000 3.8086398 0.0000000 0.0000000 0.0000000 4.4340585 27 Ba 2.9496339 -0.0000000 -0.0000000 -0.0000000 2.9496339 0.0000000 0.0000000 0.0000000 2.3472568 28 Ba 2.9496339 -0.0000000 -0.0000000 -0.0000000 2.9496339 0.0000000 0.0000000 0.0000000 2.3472568 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000053 (xyx) -0.00000053 (xyx) -0.00000053 (xxy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.59, Number of G-points: 299, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.24e-05 6.24e-05 Number of triplets: 36 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 2.164 ( 0.000 0.000 0.000) 0.000 2.436 ( 0.000 0.000 0.000) 0.000 2.456 ( 0.000 -0.000 0.000) 0.000 2.456 ( 0.000 0.000 0.000) 0.000 3.083 ( 0.000 -0.000 0.000) 0.000 3.083 ( 0.000 0.000 0.000) 0.000 3.578 ( 0.000 0.000 0.000) 0.000 3.578 ( 0.000 0.000 0.000) 0.000 4.919 ( 0.000 0.000 0.000) 0.000 5.008 ( 0.000 -0.000 0.000) 0.000 5.008 ( 0.000 0.000 0.000) 0.000 5.917 ( 0.000 -0.000 0.000) 0.000 5.917 ( 0.000 0.000 0.000) 0.000 6.421 ( 0.000 0.000 0.000) 0.000 6.487 ( 0.000 0.000 0.000) 0.000 6.785 ( 0.000 0.000 0.000) 0.000 6.785 ( 0.000 0.000 0.000) 0.000 7.350 ( 0.000 -0.000 0.000) 0.000 7.350 ( 0.000 0.000 0.000) 0.000 7.882 ( 0.000 -0.000 0.000) 0.000 7.882 ( 0.000 0.000 0.000) 0.000 8.504 ( 0.000 0.000 0.000) 0.000 8.587 ( 0.000 0.000 0.000) 0.000 8.587 ( 0.000 -0.000 0.000) 0.000 8.776 ( 0.000 -0.000 0.000) 0.000 8.776 ( 0.000 0.000 0.000) 0.000 9.724 ( 0.000 0.000 0.000) 0.000 10.394 ( 0.000 0.000 0.000) 0.000 10.984 ( 0.000 0.000 0.000) 0.000 11.131 ( 0.000 0.000 0.000) 0.000 11.378 ( 0.000 -0.000 0.000) 0.000 11.378 ( 0.000 0.000 0.000) 0.000 11.830 ( 0.000 -0.000 0.000) 0.000 11.830 ( 0.000 0.000 0.000) 0.000 12.698 ( -0.000 0.000 0.000) 0.000 13.113 ( 0.000 -0.000 0.000) 0.000 13.113 ( 0.000 0.000 0.000) 0.000 13.344 ( 0.000 0.000 0.000) 0.000 13.490 ( 0.000 -0.000 0.000) 0.000 13.490 ( 0.000 0.000 0.000) 0.000 13.768 ( 0.000 -0.000 0.000) 0.000 13.768 ( 0.000 0.000 0.000) 0.000 14.000 ( 0.000 -0.000 0.000) 0.000 14.000 ( 0.000 0.000 0.000) 0.000 14.324 ( 0.000 0.000 0.000) 0.000 15.042 ( 0.000 -0.000 0.000) 0.000 15.042 ( 0.000 0.000 0.000) 0.000 16.233 ( 0.000 0.000 0.000) 0.000 16.291 ( 0.000 0.000 0.000) 0.000 16.712 ( 0.000 -0.000 0.000) 0.000 16.791 ( 0.000 -0.000 0.000) 0.000 16.791 ( 0.000 0.000 0.000) 0.000 16.819 ( 0.000 -0.000 0.000) 0.000 18.103 ( 0.000 -0.000 0.000) 0.000 18.847 ( 0.000 -0.000 0.000) 0.000 18.873 ( 0.000 -0.000 0.000) 0.000 18.873 ( 0.000 -0.000 0.000) 0.000 19.084 ( 0.000 0.000 0.000) 0.000 20.921 ( 0.000 -0.000 0.000) 0.000 21.784 ( 0.000 0.000 0.000) 0.000 21.784 ( 0.000 0.000 0.000) 0.000 22.294 ( 0.000 -0.000 0.000) 0.000 22.294 ( 0.000 0.000 0.000) 0.000 27.554 ( 0.000 0.000 0.000) 0.000 27.554 ( 0.000 -0.000 0.000) 0.000 28.312 ( 0.000 -0.000 0.000) 0.000 28.447 ( 0.000 -0.000 0.000) 0.000 28.812 ( 0.000 0.000 0.000) 0.000 28.812 ( 0.000 -0.000 0.000) 0.000 29.041 ( 0.000 0.000 0.000) 0.000 29.041 ( 0.000 0.000 0.000) 0.000 29.351 ( 0.000 0.000 0.000) 0.000 29.974 ( 0.000 0.000 0.000) 0.000 29.974 ( 0.000 -0.000 0.000) 0.000 30.309 ( 0.000 -0.000 0.000) 0.000 30.309 ( 0.000 0.000 0.000) 0.000 30.589 ( 0.000 -0.000 0.000) 0.000 30.589 ( 0.000 0.000 0.000) 0.000 30.683 ( 0.000 -0.000 0.000) 0.000 32.000 ( 0.000 0.000 0.000) 0.000 34.348 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( 33.608 19.403 0.000) 38.807 0.903 ( 37.825 21.838 0.000) 43.677 1.489 ( 61.930 35.755 0.000) 71.511 2.022 ( -10.579 -6.108 0.000) 12.215 2.422 ( -1.268 -0.732 0.000) 1.465 2.438 ( -1.789 -1.033 0.000) 2.065 2.441 ( -1.332 -0.769 0.000) 1.538 3.085 ( 0.143 0.082 0.000) 0.165 3.168 ( 6.196 3.577 0.000) 7.154 3.603 ( 2.222 1.283 0.000) 2.566 4.225 ( 2.624 1.515 0.000) 3.030 4.892 ( -2.482 -1.433 0.000) 2.866 5.069 ( 5.053 2.917 0.000) 5.835 5.090 ( 4.918 2.839 0.000) 5.679 5.460 ( -36.934 -21.324 0.000) 42.647 5.853 ( -5.318 -3.070 0.000) 6.141 6.321 ( -7.582 -4.378 0.000) 8.755 6.404 ( -1.307 -0.755 0.000) 1.510 6.601 ( -9.778 -5.646 0.000) 11.291 6.765 ( 0.961 0.555 0.000) 1.110 7.553 ( 11.028 6.367 0.000) 12.734 7.641 ( 13.614 7.860 0.000) 15.720 7.752 ( -10.473 -6.046 0.000) 12.093 7.905 ( 1.326 0.766 0.000) 1.531 8.464 ( -0.912 -0.527 0.000) 1.053 8.611 ( 1.867 1.078 0.000) 2.155 8.750 ( 6.141 3.545 0.000) 7.091 8.855 ( 7.243 4.182 0.000) 8.364 8.989 ( 18.838 10.876 0.000) 21.752 9.623 ( -8.663 -5.002 0.000) 10.003 10.395 ( 0.118 0.068 0.000) 0.137 10.805 ( -14.502 -8.373 0.000) 16.745 10.910 ( -17.494 -10.100 0.000) 20.200 10.995 ( -24.039 -13.879 0.000) 27.758 11.357 ( -1.282 -0.740 0.000) 1.481 11.824 ( -1.113 -0.642 0.000) 1.285 12.563 ( 11.798 6.811 0.000) 13.623 13.075 ( -3.288 -1.898 0.000) 3.797 13.173 ( 31.212 18.020 0.000) 36.040 13.202 ( 6.036 3.485 0.000) 6.970 13.291 ( -4.632 -2.674 0.000) 5.348 13.529 ( 3.515 2.029 0.000) 4.058 13.594 ( 0.097 0.056 0.000) 0.112 13.761 ( -0.249 -0.144 0.000) 0.287 13.780 ( 1.192 0.688 0.000) 1.376 14.033 ( 3.897 2.250 0.000) 4.500 14.335 ( 0.891 0.514 0.000) 1.029 14.626 ( 1.865 1.077 0.000) 2.153 15.069 ( 2.365 1.366 0.000) 2.731 15.102 ( 4.722 2.726 0.000) 5.453 16.165 ( -6.417 -3.705 0.000) 7.409 16.271 ( -1.755 -1.013 0.000) 2.026 16.447 ( -7.112 -4.106 0.000) 8.212 16.760 ( -5.105 -2.948 0.000) 5.895 17.215 ( 21.487 12.405 0.000) 24.811 17.584 ( -3.921 -2.264 0.000) 4.527 17.840 ( -17.677 -10.206 0.000) 20.412 18.869 ( -0.277 -0.160 0.000) 0.320 18.935 ( 7.189 4.150 0.000) 8.301 19.079 ( -0.535 -0.309 0.000) 0.618 19.111 ( 15.644 9.032 0.000) 18.064 20.670 ( -20.461 -11.813 0.000) 23.626 21.809 ( -3.065 -1.770 0.000) 3.539 21.816 ( 2.559 1.477 0.000) 2.954 22.257 ( -3.775 -2.179 0.000) 4.359 23.621 ( -4.833 -2.790 0.000) 5.581 27.569 ( 1.327 0.766 0.000) 1.532 28.050 ( 2.026 1.170 0.000) 2.340 28.285 ( -2.381 -1.374 0.000) 2.749 28.442 ( -0.443 -0.256 0.000) 0.512 28.814 ( 0.165 0.095 0.000) 0.191 28.818 ( 0.562 0.324 0.000) 0.648 28.968 ( -6.096 -3.520 0.000) 7.040 29.346 ( -0.432 -0.249 0.000) 0.498 29.784 ( -1.891 -1.092 0.000) 2.184 30.012 ( 4.220 2.436 0.000) 4.872 30.151 ( 6.292 3.633 0.000) 7.265 30.352 ( 3.192 1.843 0.000) 3.686 30.593 ( 0.260 0.150 0.000) 0.300 30.618 ( 2.397 1.384 0.000) 2.768 30.763 ( 6.069 3.504 0.000) 7.008 31.924 ( -5.994 -3.460 0.000) 6.921 32.304 ( 2.839 1.639 0.000) 3.278 34.259 ( -7.541 -4.354 0.000) 8.707 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( 4.474 2.583 0.000) 5.166 1.674 ( 28.959 16.720 0.000) 33.439 1.873 ( 6.589 3.804 0.000) 7.608 2.380 ( -2.297 -1.326 0.000) 2.652 2.383 ( -2.142 -1.237 0.000) 2.474 2.392 ( -3.064 -1.769 0.000) 3.538 2.679 ( 38.430 22.187 0.000) 44.375 3.085 ( -0.283 -0.164 0.000) 0.327 3.299 ( 4.148 2.395 0.000) 4.790 3.672 ( 3.323 1.919 0.000) 3.837 4.423 ( 18.424 10.637 0.000) 21.274 4.490 ( -44.739 -25.830 0.000) 51.661 4.811 ( -4.038 -2.331 0.000) 4.663 5.220 ( 8.028 4.635 0.000) 9.270 5.248 ( 8.626 4.980 0.000) 9.960 5.724 ( -4.475 -2.584 0.000) 5.168 6.154 ( -5.449 -3.146 0.000) 6.292 6.411 ( 0.527 0.304 0.000) 0.608 6.459 ( -2.835 -1.637 0.000) 3.274 6.839 ( 5.495 3.173 0.000) 6.345 7.462 ( -14.184 -8.189 0.000) 16.378 7.691 ( 0.293 0.169 0.000) 0.338 7.801 ( 1.489 0.860 0.000) 1.719 7.899 ( -2.834 -1.636 0.000) 3.273 8.481 ( 2.159 1.246 0.000) 2.493 8.657 ( 1.834 1.059 0.000) 2.117 8.854 ( 2.622 1.514 0.000) 3.027 9.105 ( 13.910 8.031 0.000) 16.062 9.361 ( -13.113 -7.571 0.000) 15.141 9.560 ( 28.442 16.421 0.000) 32.842 10.397 ( -20.076 -11.591 0.000) 23.182 10.403 ( 0.806 0.465 0.000) 0.931 10.442 ( -21.527 -12.428 0.000) 24.857 10.503 ( -17.953 -10.365 0.000) 20.730 11.336 ( -0.548 -0.317 0.000) 0.633 11.789 ( -1.671 -0.965 0.000) 1.930 12.815 ( 8.570 4.948 0.000) 9.895 12.949 ( -8.497 -4.906 0.000) 9.811 13.165 ( -5.073 -2.929 0.000) 5.858 13.306 ( 2.333 1.347 0.000) 2.694 13.528 ( 1.505 0.869 0.000) 1.738 13.640 ( 4.521 2.610 0.000) 5.221 13.767 ( 0.697 0.402 0.000) 0.805 13.797 ( 11.494 6.636 0.000) 13.272 13.822 ( 2.096 1.210 0.000) 2.421 14.344 ( 27.374 15.804 0.000) 31.608 14.365 ( 1.794 1.036 0.000) 2.071 14.682 ( 3.063 1.768 0.000) 3.537 15.149 ( 4.506 2.602 0.000) 5.203 15.226 ( 5.581 3.222 0.000) 6.444 16.003 ( -5.968 -3.446 0.000) 6.892 16.210 ( -3.561 -2.056 0.000) 4.112 16.395 ( 1.407 0.812 0.000) 1.625 16.593 ( -9.282 -5.359 0.000) 10.718 17.441 ( -16.112 -9.302 0.000) 18.605 17.494 ( -3.275 -1.891 0.000) 3.782 17.690 ( 19.012 10.977 0.000) 21.953 18.865 ( 0.068 0.039 0.000) 0.078 19.058 ( -1.270 -0.733 0.000) 1.467 19.139 ( 9.940 5.739 0.000) 11.478 19.450 ( 13.128 7.580 0.000) 15.159 20.098 ( -27.181 -15.693 0.000) 31.386 21.718 ( -4.641 -2.680 0.000) 5.359 21.856 ( -1.429 -0.825 0.000) 1.650 22.135 ( -4.795 -2.768 0.000) 5.537 23.473 ( -7.747 -4.473 0.000) 8.946 27.608 ( 1.835 1.060 0.000) 2.119 28.111 ( 3.198 1.846 0.000) 3.692 28.204 ( -4.643 -2.681 0.000) 5.361 28.429 ( -0.613 -0.354 0.000) 0.708 28.802 ( -7.400 -4.272 0.000) 8.545 28.819 ( 0.260 0.150 0.000) 0.300 28.835 ( 0.860 0.496 0.000) 0.993 29.333 ( -0.668 -0.386 0.000) 0.772 29.742 ( -1.685 -0.973 0.000) 1.945 30.169 ( 8.732 5.041 0.000) 10.083 30.339 ( 9.967 5.755 0.000) 11.509 30.438 ( 4.319 2.494 0.000) 4.987 30.600 ( 0.394 0.227 0.000) 0.455 30.691 ( 3.862 2.230 0.000) 4.460 30.902 ( 5.151 2.974 0.000) 5.948 31.749 ( -9.214 -5.320 0.000) 10.640 32.369 ( 2.589 1.495 0.000) 2.990 34.035 ( -11.308 -6.528 0.000) 13.057 ======================= Grid point 3 (4/36) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( -16.271 -9.394 0.000) 18.788 2.101 ( 1.774 1.024 0.000) 2.048 2.186 ( 15.283 8.824 0.000) 17.648 2.295 ( -5.764 -3.328 0.000) 6.656 2.328 ( -1.470 -0.848 0.000) 1.697 2.486 ( 14.375 8.299 0.000) 16.599 3.049 ( -4.448 -2.568 0.000) 5.136 3.158 ( 7.404 4.275 0.000) 8.549 3.319 ( -2.771 -1.600 0.000) 3.200 3.565 ( -32.448 -18.734 0.000) 37.467 3.725 ( 0.824 0.476 0.000) 0.951 4.749 ( -0.824 -0.475 0.000) 0.951 5.096 ( 34.703 20.036 0.000) 40.072 5.434 ( 10.532 6.081 0.000) 12.161 5.474 ( 12.209 7.049 0.000) 14.098 5.685 ( 0.852 0.492 0.000) 0.984 6.120 ( 2.550 1.472 0.000) 2.944 6.409 ( -0.604 -0.349 0.000) 0.698 6.448 ( 1.436 0.829 0.000) 1.658 6.997 ( 7.640 4.411 0.000) 8.822 7.125 ( -15.423 -8.905 0.000) 17.809 7.584 ( -8.620 -4.977 0.000) 9.954 7.745 ( -10.669 -6.160 0.000) 12.320 7.768 ( -3.430 -1.980 0.000) 3.960 8.556 ( 4.390 2.535 0.000) 5.069 8.684 ( 0.541 0.313 0.000) 0.625 8.872 ( -0.666 -0.384 0.000) 0.769 9.098 ( -8.803 -5.082 0.000) 10.165 9.412 ( 11.020 6.363 0.000) 12.725 9.932 ( -19.926 -11.504 0.000) 23.008 10.019 ( -13.773 -7.952 0.000) 15.903 10.141 ( 18.258 10.541 0.000) 21.083 10.185 ( -10.267 -5.928 0.000) 11.855 10.472 ( 7.955 4.593 0.000) 9.186 11.329 ( -0.144 -0.083 0.000) 0.167 11.756 ( -1.150 -0.664 0.000) 1.328 12.697 ( -12.500 -7.217 0.000) 14.433 12.932 ( 2.376 1.372 0.000) 2.744 13.087 ( -2.095 -1.210 0.000) 2.419 13.313 ( -1.117 -0.645 0.000) 1.290 13.516 ( -1.690 -0.976 0.000) 1.951 13.775 ( 5.978 3.452 0.000) 6.903 13.783 ( 0.608 0.351 0.000) 0.702 13.856 ( 0.719 0.415 0.000) 0.830 13.926 ( 2.854 1.648 0.000) 3.295 14.413 ( 2.180 1.258 0.000) 2.517 14.772 ( 4.938 2.851 0.000) 5.702 15.023 ( 26.564 15.337 0.000) 30.674 15.257 ( 4.550 2.627 0.000) 5.253 15.334 ( 3.682 2.126 0.000) 4.251 15.914 ( -2.316 -1.337 0.000) 2.674 16.115 ( -4.647 -2.683 0.000) 5.366 16.365 ( -9.834 -5.678 0.000) 11.356 16.519 ( 10.345 5.973 0.000) 11.945 17.140 ( -10.000 -5.773 0.000) 11.547 17.451 ( -0.605 -0.349 0.000) 0.698 17.981 ( 3.584 2.069 0.000) 4.138 18.876 ( 0.962 0.556 0.000) 1.111 19.021 ( -1.970 -1.138 0.000) 2.275 19.353 ( 8.201 4.735 0.000) 9.470 19.572 ( -15.739 -9.087 0.000) 18.174 19.688 ( 7.646 4.415 0.000) 8.829 21.615 ( -4.020 -2.321 0.000) 4.642 21.671 ( -12.446 -7.186 0.000) 14.372 22.130 ( 2.690 1.553 0.000) 3.106 23.295 ( -7.231 -4.175 0.000) 8.350 27.642 ( 0.992 0.573 0.000) 1.145 28.091 ( -4.701 -2.714 0.000) 5.429 28.184 ( 2.898 1.673 0.000) 3.347 28.417 ( -0.431 -0.249 0.000) 0.498 28.667 ( -4.204 -2.427 0.000) 4.855 28.824 ( 0.236 0.136 0.000) 0.272 28.854 ( 0.757 0.437 0.000) 0.874 29.318 ( -0.596 -0.344 0.000) 0.688 29.709 ( -1.165 -0.672 0.000) 1.345 30.351 ( 6.030 3.482 0.000) 6.963 30.563 ( 7.133 4.118 0.000) 8.237 30.594 ( 12.313 7.109 0.000) 14.218 30.609 ( 0.341 0.197 0.000) 0.394 30.780 ( 3.633 2.098 0.000) 4.195 30.968 ( 0.357 0.206 0.000) 0.412 31.511 ( -11.525 -6.654 0.000) 13.307 32.416 ( 1.552 0.896 0.000) 1.792 33.785 ( -9.772 -5.642 0.000) 11.284 ======================= Grid point 4 (5/36) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( -9.261 -5.347 0.000) 10.694 2.063 ( -1.935 -1.117 0.000) 2.234 2.135 ( -6.426 -3.710 0.000) 7.421 2.265 ( -0.990 -0.571 0.000) 1.143 2.441 ( 4.788 2.764 0.000) 5.529 2.821 ( -9.314 -5.377 0.000) 10.754 2.830 ( 12.129 7.003 0.000) 14.005 3.193 ( -6.934 -4.004 0.000) 8.007 3.211 ( -3.186 -1.839 0.000) 3.678 3.215 ( 0.155 0.089 0.000) 0.179 3.718 ( -0.698 -0.403 0.000) 0.806 4.760 ( 0.859 0.496 0.000) 0.992 5.528 ( 5.397 3.116 0.000) 6.232 5.641 ( 5.683 3.281 0.000) 6.562 5.726 ( 1.655 0.956 0.000) 1.911 5.997 ( 26.065 15.049 0.000) 30.098 6.230 ( 5.046 2.913 0.000) 5.826 6.395 ( -0.406 -0.234 0.000) 0.469 6.502 ( 2.380 1.374 0.000) 2.748 6.756 ( -16.148 -9.323 0.000) 18.646 7.144 ( 4.203 2.426 0.000) 4.853 7.380 ( -6.746 -3.895 0.000) 7.790 7.485 ( -8.900 -5.139 0.000) 10.277 7.686 ( -2.701 -1.559 0.000) 3.119 8.670 ( 4.698 2.712 0.000) 5.425 8.689 ( 0.055 0.032 0.000) 0.063 8.840 ( -1.787 -1.032 0.000) 2.064 8.973 ( -2.513 -1.451 0.000) 2.902 9.528 ( 0.057 0.033 0.000) 0.066 9.559 ( -10.531 -6.080 0.000) 12.160 9.875 ( -0.340 -0.196 0.000) 0.392 10.030 ( -3.430 -1.980 0.000) 3.960 10.309 ( 1.470 0.849 0.000) 1.697 10.765 ( 10.566 6.101 0.000) 12.201 11.328 ( -0.013 -0.008 0.000) 0.016 11.738 ( -0.382 -0.221 0.000) 0.441 12.449 ( -7.265 -4.194 0.000) 8.389 12.957 ( 0.327 0.189 0.000) 0.377 13.058 ( -0.567 -0.328 0.000) 0.655 13.284 ( -0.952 -0.550 0.000) 1.099 13.479 ( -1.068 -0.616 0.000) 1.233 13.792 ( 0.185 0.107 0.000) 0.214 13.861 ( -0.021 -0.012 0.000) 0.024 13.868 ( 1.979 1.142 0.000) 2.285 13.967 ( 0.848 0.490 0.000) 0.980 14.451 ( 0.960 0.555 0.000) 1.109 14.882 ( 3.538 2.043 0.000) 4.085 15.335 ( 1.886 1.089 0.000) 2.178 15.389 ( 1.173 0.677 0.000) 1.354 15.435 ( 9.089 5.248 0.000) 10.495 15.875 ( -1.239 -0.715 0.000) 1.431 16.012 ( -3.464 -2.000 0.000) 4.000 16.202 ( -3.640 -2.102 0.000) 4.203 16.848 ( 14.644 8.455 0.000) 16.909 16.990 ( -3.231 -1.865 0.000) 3.731 17.452 ( 0.258 0.149 0.000) 0.297 17.825 ( -12.078 -6.973 0.000) 13.946 18.906 ( 1.453 0.839 0.000) 1.678 18.974 ( -1.837 -1.060 0.000) 2.121 19.432 ( 0.222 0.128 0.000) 0.256 19.487 ( 3.158 1.823 0.000) 3.646 19.801 ( 2.409 1.391 0.000) 2.782 21.422 ( -7.015 -4.050 0.000) 8.100 21.549 ( -1.565 -0.904 0.000) 1.808 22.184 ( 1.432 0.827 0.000) 1.653 23.173 ( -2.987 -1.724 0.000) 3.449 27.651 ( 0.016 0.009 0.000) 0.018 28.015 ( -1.688 -0.974 0.000) 1.949 28.232 ( 1.149 0.663 0.000) 1.326 28.411 ( -0.114 -0.066 0.000) 0.132 28.607 ( -1.222 -0.705 0.000) 1.411 28.828 ( 0.095 0.055 0.000) 0.110 28.867 ( 0.300 0.173 0.000) 0.346 29.308 ( -0.237 -0.137 0.000) 0.274 29.691 ( -0.445 -0.257 0.000) 0.513 30.432 ( 1.507 0.870 0.000) 1.740 30.615 ( 0.134 0.077 0.000) 0.154 30.741 ( 7.204 4.159 0.000) 8.318 30.842 ( 1.511 0.873 0.000) 1.745 30.881 ( 11.934 6.890 0.000) 13.781 30.921 ( -3.917 -2.261 0.000) 4.523 31.238 ( -11.597 -6.695 0.000) 13.391 32.439 ( 0.490 0.283 0.000) 0.565 33.624 ( -3.836 -2.215 0.000) 4.430 ======================= Grid point 10 (6/36) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( 10.760 18.637 0.000) 21.520 1.527 ( 19.846 34.374 0.000) 39.692 1.872 ( -1.902 -3.295 0.000) 3.804 2.364 ( -3.203 -5.548 0.000) 6.406 2.386 ( 10.416 18.042 0.000) 20.833 2.404 ( 15.043 26.055 0.000) 30.086 2.441 ( -0.010 -0.018 0.000) 0.021 3.076 ( -0.573 -0.992 0.000) 1.145 3.279 ( 3.548 6.146 0.000) 7.096 3.692 ( 4.606 7.978 0.000) 9.213 4.281 ( 3.697 6.404 0.000) 7.395 4.677 ( -17.423 -30.178 0.000) 34.846 5.009 ( -6.757 -11.703 0.000) 13.514 5.154 ( 3.262 5.650 0.000) 6.524 5.216 ( 5.399 9.351 0.000) 10.797 5.627 ( -9.692 -16.786 0.000) 19.383 6.208 ( -3.078 -5.332 0.000) 6.156 6.335 ( -2.388 -4.137 0.000) 4.777 6.540 ( 2.125 3.681 0.000) 4.251 6.877 ( 3.327 5.763 0.000) 6.654 7.535 ( -8.397 -14.544 0.000) 16.794 7.683 ( 2.876 4.982 0.000) 5.753 7.775 ( 1.652 2.862 0.000) 3.304 7.930 ( 0.347 0.600 0.000) 0.693 8.452 ( -0.460 -0.797 0.000) 0.921 8.639 ( 0.902 1.562 0.000) 1.803 8.834 ( 1.778 3.080 0.000) 3.557 9.019 ( 7.294 12.634 0.000) 14.588 9.388 ( 15.692 27.180 0.000) 31.384 9.454 ( -6.091 -10.550 0.000) 12.182 10.398 ( -0.001 -0.002 0.000) 0.002 10.493 ( -11.498 -19.916 0.000) 22.997 10.575 ( -12.323 -21.343 0.000) 24.645 10.671 ( -10.623 -18.399 0.000) 21.246 11.261 ( -2.857 -4.949 0.000) 5.715 11.875 ( 0.959 1.660 0.000) 1.917 12.706 ( 6.011 10.411 0.000) 12.021 12.994 ( -3.862 -6.689 0.000) 7.723 13.171 ( -3.763 -6.518 0.000) 7.526 13.323 ( 2.944 5.099 0.000) 5.888 13.526 ( -2.240 -3.879 0.000) 4.479 13.623 ( 3.869 6.702 0.000) 7.739 13.739 ( -0.481 -0.834 0.000) 0.963 13.797 ( 17.948 31.086 0.000) 35.895 13.829 ( 1.869 3.237 0.000) 3.738 14.109 ( 5.322 9.219 0.000) 10.645 14.355 ( 0.867 1.502 0.000) 1.735 14.667 ( 2.126 3.682 0.000) 4.252 15.102 ( 1.118 1.937 0.000) 2.237 15.210 ( 4.386 7.597 0.000) 8.772 16.048 ( -3.966 -6.870 0.000) 7.932 16.233 ( -1.622 -2.810 0.000) 3.245 16.392 ( -0.316 -0.548 0.000) 0.633 16.648 ( -4.758 -8.241 0.000) 9.516 17.428 ( 0.428 0.742 0.000) 0.857 17.538 ( -10.239 -17.734 0.000) 20.477 17.657 ( 9.434 16.340 0.000) 18.868 18.875 ( 0.443 0.767 0.000) 0.885 19.068 ( -0.428 -0.742 0.000) 0.856 19.076 ( 5.333 9.236 0.000) 10.665 19.358 ( 7.836 13.572 0.000) 15.671 20.263 ( -15.605 -27.029 0.000) 31.210 21.764 ( -1.886 -3.267 0.000) 3.772 21.839 ( 0.526 0.912 0.000) 1.053 22.183 ( -3.091 -5.354 0.000) 6.183 23.504 ( -5.011 -8.680 0.000) 10.023 27.595 ( 1.003 1.737 0.000) 2.005 28.067 ( -0.048 -0.083 0.000) 0.096 28.241 ( -1.471 -2.548 0.000) 2.943 28.434 ( -0.307 -0.532 0.000) 0.614 28.813 ( -0.048 -0.083 0.000) 0.096 28.834 ( 0.665 1.151 0.000) 1.329 28.856 ( -4.012 -6.949 0.000) 8.025 29.337 ( -0.367 -0.636 0.000) 0.734 29.829 ( 1.984 3.436 0.000) 3.968 30.028 ( 1.550 2.685 0.000) 3.100 30.252 ( 3.673 6.362 0.000) 7.346 30.470 ( 4.762 8.248 0.000) 9.524 30.600 ( 0.337 0.583 0.000) 0.674 30.666 ( 1.965 3.403 0.000) 3.930 30.863 ( 3.282 5.685 0.000) 6.564 31.816 ( -4.254 -7.368 0.000) 8.507 32.336 ( 0.856 1.482 0.000) 1.711 34.102 ( -6.249 -10.823 0.000) 12.497 ======================= Grid point 11 (7/36) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( -10.888 -11.510 0.000) 15.844 2.085 ( 7.431 13.062 0.000) 15.027 2.107 ( 13.311 22.798 0.000) 26.400 2.239 ( -0.097 -8.817 0.000) 8.817 2.344 ( -1.875 -2.202 0.000) 2.892 2.470 ( 2.080 7.284 0.000) 7.575 3.035 ( 12.730 10.956 0.000) 16.795 3.042 ( -0.870 -4.077 0.000) 4.169 3.352 ( -0.712 1.072 0.000) 1.287 3.867 ( -2.444 18.288 0.000) 18.451 3.928 ( -29.763 -25.891 0.000) 39.448 4.635 ( 30.170 10.645 0.000) 31.993 4.837 ( -10.543 -0.777 0.000) 10.572 5.292 ( 7.098 4.681 0.000) 8.503 5.421 ( 9.813 -19.759 0.000) 22.062 5.436 ( 7.624 11.751 0.000) 14.007 6.182 ( 0.087 7.733 0.000) 7.733 6.306 ( 1.487 -1.673 0.000) 2.238 6.635 ( -0.232 9.299 0.000) 9.302 6.972 ( 1.223 6.989 0.000) 7.095 7.217 ( -10.770 -15.864 0.000) 19.174 7.656 ( -5.759 -5.447 0.000) 7.927 7.794 ( -0.273 0.066 0.000) 0.281 7.883 ( -7.389 -0.585 0.000) 7.412 8.409 ( 1.683 -10.467 0.000) 10.601 8.651 ( 1.112 -4.621 0.000) 4.753 8.852 ( -0.044 1.421 0.000) 1.421 9.293 ( -6.739 2.600 0.000) 7.223 9.325 ( 11.069 14.272 0.000) 18.061 9.943 ( 18.939 19.497 0.000) 27.181 10.101 ( -13.830 -15.545 0.000) 20.807 10.136 ( -13.187 -16.534 0.000) 21.149 10.313 ( -12.736 -10.416 0.000) 16.453 10.430 ( 1.828 2.247 0.000) 2.897 11.196 ( 3.097 -9.545 0.000) 10.035 11.871 ( -4.092 4.430 0.000) 6.031 12.797 ( -8.922 -10.246 0.000) 13.586 12.884 ( 4.020 3.133 0.000) 5.097 13.064 ( -1.266 -5.401 0.000) 5.548 13.378 ( -1.746 3.706 0.000) 4.097 13.472 ( 2.623 -5.357 0.000) 5.964 13.747 ( 1.847 -0.423 0.000) 1.895 13.763 ( 2.119 10.724 0.000) 10.931 13.884 ( 0.277 3.483 0.000) 3.494 14.044 ( -3.661 12.845 0.000) 13.356 14.394 ( 1.716 1.827 0.000) 2.506 14.535 ( 19.164 1.015 0.000) 19.190 14.869 ( 13.687 19.725 0.000) 24.009 15.138 ( 3.303 -2.638 0.000) 4.227 15.371 ( 3.775 9.589 0.000) 10.305 15.934 ( -2.996 -3.808 0.000) 4.845 16.161 ( -3.429 -2.934 0.000) 4.513 16.412 ( -1.492 -4.219 0.000) 4.475 16.476 ( -1.800 -0.703 0.000) 1.933 17.212 ( -9.248 -12.759 0.000) 15.759 17.408 ( 1.679 -3.064 0.000) 3.494 18.002 ( 6.436 16.024 0.000) 17.268 18.894 ( -0.177 2.251 0.000) 2.258 19.053 ( -1.235 0.892 0.000) 1.524 19.238 ( 4.276 -0.052 0.000) 4.276 19.591 ( 7.707 5.681 0.000) 9.575 19.751 ( -13.889 -13.345 0.000) 19.261 21.678 ( -4.691 -1.665 0.000) 4.978 21.797 ( -6.349 -4.320 0.000) 7.679 22.098 ( -0.240 -1.710 0.000) 1.726 23.306 ( -5.293 -11.913 0.000) 13.036 27.628 ( 1.047 0.663 0.000) 1.239 28.016 ( -0.467 -8.690 0.000) 8.702 28.222 ( -0.350 2.362 0.000) 2.388 28.424 ( -0.393 -0.115 0.000) 0.409 28.734 ( -4.308 -2.174 0.000) 4.826 28.811 ( 0.252 -0.675 0.000) 0.721 28.860 ( 0.586 1.687 0.000) 1.786 29.323 ( -0.503 -0.606 0.000) 0.787 29.841 ( -7.208 9.783 0.000) 12.152 30.193 ( 14.635 -1.277 0.000) 14.691 30.385 ( 5.840 3.889 0.000) 7.016 30.613 ( 0.184 1.066 0.000) 1.082 30.647 ( 4.080 12.529 0.000) 13.177 30.743 ( 3.095 2.746 0.000) 4.137 30.949 ( 1.928 1.216 0.000) 2.279 31.637 ( -8.912 -6.060 0.000) 10.777 32.360 ( 2.333 -2.324 0.000) 3.293 33.868 ( -8.278 -9.699 0.000) 12.751 ======================= Grid point 12 (8/36) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.926 ( -12.442 -8.784 0.000) 15.230 2.025 ( -3.530 -9.089 0.000) 9.751 2.269 ( -2.798 4.416 0.000) 5.228 2.288 ( -1.891 -0.906 0.000) 2.097 2.429 ( 4.855 11.086 0.000) 12.102 2.731 ( 11.048 13.654 0.000) 17.564 2.923 ( -7.635 -7.667 0.000) 10.820 3.161 ( 2.473 -3.638 0.000) 4.399 3.236 ( -6.202 -9.062 0.000) 10.982 3.364 ( -17.036 -0.566 0.000) 17.046 3.941 ( -10.954 21.466 0.000) 24.100 4.689 ( 1.689 -11.858 0.000) 11.977 5.340 ( 34.702 4.682 0.000) 35.017 5.475 ( 10.419 3.171 0.000) 10.891 5.508 ( 12.155 -6.381 0.000) 13.728 5.677 ( 7.477 8.909 0.000) 11.631 6.333 ( 2.486 -0.489 0.000) 2.534 6.363 ( 2.101 21.050 0.000) 21.154 6.694 ( -4.255 10.840 0.000) 11.645 6.865 ( -10.756 -16.542 0.000) 19.732 7.054 ( 2.958 0.608 0.000) 3.020 7.453 ( -7.515 -7.939 0.000) 10.932 7.645 ( -15.634 -4.643 0.000) 16.309 7.765 ( -3.867 2.389 0.000) 4.546 8.337 ( 8.856 -20.464 0.000) 22.298 8.593 ( 2.894 -11.442 0.000) 11.802 8.923 ( 0.209 11.339 0.000) 11.341 9.254 ( -8.070 13.288 0.000) 15.547 9.574 ( 0.427 9.358 0.000) 9.368 9.723 ( -15.344 -8.580 0.000) 17.580 9.869 ( -1.803 -5.395 0.000) 5.688 10.071 ( -6.025 -5.760 0.000) 8.336 10.280 ( 5.045 3.733 0.000) 6.276 10.594 ( 12.739 5.274 0.000) 13.788 11.168 ( 5.739 -11.721 0.000) 13.050 11.842 ( -3.861 4.203 0.000) 5.707 12.539 ( -9.033 -7.721 0.000) 11.883 12.903 ( 0.565 -3.869 0.000) 3.910 13.014 ( 0.871 -4.456 0.000) 4.541 13.359 ( -3.603 3.176 0.000) 4.803 13.497 ( 1.936 0.353 0.000) 1.968 13.775 ( 0.910 0.762 0.000) 1.187 13.880 ( -0.867 9.696 0.000) 9.734 13.905 ( -1.452 3.221 0.000) 3.534 14.089 ( -4.222 10.581 0.000) 11.392 14.441 ( 1.468 1.546 0.000) 2.132 14.728 ( 11.275 -5.698 0.000) 12.633 15.159 ( 5.230 -7.956 0.000) 9.521 15.320 ( 12.801 11.983 0.000) 17.535 15.504 ( 0.045 9.833 0.000) 9.833 15.862 ( -1.089 -4.209 0.000) 4.348 16.068 ( -4.134 -2.113 0.000) 4.643 16.237 ( -4.886 -6.373 0.000) 8.031 16.666 ( 12.771 7.758 0.000) 14.942 16.995 ( -3.753 -8.302 0.000) 9.111 17.449 ( 3.327 3.241 0.000) 4.645 18.044 ( -13.936 2.247 0.000) 14.116 18.908 ( -0.079 1.012 0.000) 1.015 19.046 ( -3.172 5.339 0.000) 6.210 19.141 ( 4.454 -19.498 0.000) 20.000 19.718 ( -0.450 17.952 0.000) 17.958 19.726 ( 5.535 -0.949 0.000) 5.615 21.564 ( -11.354 -2.904 0.000) 11.720 21.600 ( -5.031 0.021 0.000) 5.031 22.126 ( 3.840 -2.145 0.000) 4.399 23.124 ( -0.994 -12.663 0.000) 12.702 27.634 ( 0.559 -2.104 0.000) 2.177 27.930 ( 1.573 -8.838 0.000) 8.977 28.249 ( 0.227 2.182 0.000) 2.194 28.419 ( -0.370 0.377 0.000) 0.529 28.672 ( -3.309 2.357 0.000) 4.063 28.809 ( 0.590 -1.195 0.000) 1.333 28.883 ( -0.049 1.895 0.000) 1.896 29.310 ( -0.326 -0.427 0.000) 0.537 29.812 ( -7.319 10.262 0.000) 12.604 30.394 ( 6.702 0.775 0.000) 6.747 30.552 ( 11.820 0.873 0.000) 11.852 30.625 ( -0.284 1.401 0.000) 1.430 30.813 ( 2.609 1.070 0.000) 2.820 30.855 ( 5.520 12.041 0.000) 13.246 30.940 ( -1.854 -2.579 0.000) 3.176 31.402 ( -12.260 -4.181 0.000) 12.953 32.370 ( 3.429 -5.406 0.000) 6.402 33.665 ( -5.456 -5.999 0.000) 8.109 ======================= Grid point 13 (9/36) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( -0.659 1.141 0.000) 1.318 1.938 ( 3.177 -5.503 0.000) 6.354 2.253 ( -5.882 10.187 0.000) 11.763 2.265 ( -0.106 0.184 0.000) 0.213 2.523 ( -2.773 4.804 0.000) 5.547 2.749 ( 0.826 -1.430 0.000) 1.651 2.985 ( -3.346 5.795 0.000) 6.692 3.141 ( 1.168 -2.023 0.000) 2.336 3.151 ( 3.168 -5.487 0.000) 6.336 3.182 ( -1.051 1.821 0.000) 2.102 3.948 ( -12.912 22.364 0.000) 25.823 4.650 ( 8.637 -14.960 0.000) 17.274 5.534 ( 0.831 -1.439 0.000) 1.661 5.601 ( 2.413 -4.180 0.000) 4.826 5.742 ( -2.674 4.631 0.000) 5.348 5.874 ( 8.644 -14.971 0.000) 17.287 6.359 ( 0.636 -1.101 0.000) 1.271 6.431 ( 1.603 -2.777 0.000) 3.206 6.710 ( -7.393 12.806 0.000) 14.787 6.712 ( -5.039 8.729 0.000) 10.079 7.067 ( 2.951 -5.112 0.000) 5.902 7.343 ( 0.637 -1.103 0.000) 1.274 7.428 ( 0.043 -0.074 0.000) 0.086 7.738 ( -3.166 5.483 0.000) 6.331 8.313 ( 12.711 -22.017 0.000) 25.423 8.558 ( 6.485 -11.232 0.000) 12.969 9.009 ( -6.599 11.430 0.000) 13.198 9.260 ( -10.148 17.576 0.000) 20.295 9.507 ( -0.777 1.347 0.000) 1.555 9.575 ( -2.425 4.200 0.000) 4.850 9.882 ( -0.971 1.681 0.000) 1.941 9.992 ( 1.016 -1.760 0.000) 2.032 10.323 ( -0.324 0.560 0.000) 0.647 10.763 ( 3.733 -6.466 0.000) 7.466 11.159 ( 6.998 -12.121 0.000) 13.996 11.829 ( -2.373 4.109 0.000) 4.745 12.409 ( -0.148 0.257 0.000) 0.297 12.882 ( 2.983 -5.166 0.000) 5.965 13.000 ( 2.190 -3.793 0.000) 4.380 13.341 ( -2.348 4.067 0.000) 4.697 13.518 ( -1.703 2.950 0.000) 3.407 13.787 ( -0.582 1.008 0.000) 1.164 13.907 ( -1.842 3.190 0.000) 3.684 13.918 ( -4.140 7.170 0.000) 8.279 14.106 ( -5.419 9.387 0.000) 10.839 14.463 ( -0.338 0.586 0.000) 0.676 14.809 ( 5.114 -8.858 0.000) 10.228 15.163 ( 5.957 -10.318 0.000) 11.914 15.481 ( 0.478 -0.827 0.000) 0.955 15.554 ( -4.636 8.030 0.000) 9.273 15.826 ( 1.712 -2.965 0.000) 3.423 16.013 ( -0.625 1.083 0.000) 1.251 16.166 ( 0.898 -1.556 0.000) 1.796 16.874 ( 2.787 -4.827 0.000) 5.574 16.922 ( 2.579 -4.468 0.000) 5.159 17.570 ( -5.215 9.033 0.000) 10.431 17.784 ( -2.855 4.945 0.000) 5.711 18.912 ( 0.279 -0.484 0.000) 0.558 19.047 ( -4.646 8.046 0.000) 9.291 19.101 ( 11.151 -19.314 0.000) 22.302 19.768 ( 2.674 -4.631 0.000) 5.347 19.834 ( -10.579 18.323 0.000) 21.157 21.422 ( -2.069 3.584 0.000) 4.138 21.563 ( -1.326 2.296 0.000) 2.651 22.151 ( 2.284 -3.955 0.000) 4.567 23.049 ( 5.782 -10.014 0.000) 11.564 27.624 ( 1.839 -3.185 0.000) 3.677 27.902 ( 3.798 -6.579 0.000) 7.596 28.262 ( -0.564 0.977 0.000) 1.128 28.418 ( -0.315 0.545 0.000) 0.629 28.657 ( -2.519 4.363 0.000) 5.038 28.808 ( 0.790 -1.368 0.000) 1.580 28.892 ( -0.938 1.624 0.000) 1.875 29.305 ( 0.094 -0.162 0.000) 0.187 29.799 ( -6.189 10.719 0.000) 12.377 30.448 ( -0.243 0.421 0.000) 0.486 30.630 ( -0.787 1.362 0.000) 1.573 30.718 ( 3.885 -6.729 0.000) 7.770 30.842 ( 0.453 -0.785 0.000) 0.907 30.852 ( 1.460 -2.529 0.000) 2.920 31.045 ( -3.467 6.006 0.000) 6.935 31.201 ( -2.517 4.359 0.000) 5.034 32.373 ( 3.801 -6.583 0.000) 7.602 33.586 ( 0.868 -1.503 0.000) 1.736 ======================= Grid point 21 (10/36) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.24e-05 6.24e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( -7.451 -12.905 0.000) 14.901 2.012 ( -5.800 -10.047 0.000) 11.601 2.299 ( -1.244 -2.155 0.000) 2.488 2.307 ( 3.984 6.900 0.000) 7.968 2.454 ( 6.848 11.862 0.000) 13.697 2.708 ( 8.689 15.049 0.000) 17.377 2.939 ( -3.420 -5.923 0.000) 6.839 3.112 ( -0.913 -1.581 0.000) 1.826 3.244 ( -6.849 -11.862 0.000) 13.698 3.588 ( -5.392 -9.339 0.000) 10.783 4.300 ( 11.369 19.692 0.000) 22.739 4.549 ( -13.294 -23.026 0.000) 26.589 4.872 ( 10.059 17.422 0.000) 20.117 5.370 ( 7.192 12.458 0.000) 14.385 5.423 ( 4.456 7.719 0.000) 8.913 5.670 ( 6.530 11.310 0.000) 13.060 6.309 ( 0.555 0.961 0.000) 1.109 6.471 ( 11.589 20.073 0.000) 23.179 6.752 ( 0.726 1.258 0.000) 1.452 6.852 ( -12.170 -21.079 0.000) 24.340 7.070 ( 2.031 3.517 0.000) 4.061 7.476 ( -6.281 -10.879 0.000) 12.562 7.815 ( 0.701 1.214 0.000) 1.402 7.843 ( -3.050 -5.282 0.000) 6.099 8.075 ( -11.151 -19.315 0.000) 22.303 8.508 ( -4.199 -7.273 0.000) 8.399 8.977 ( 5.287 9.157 0.000) 10.573 9.395 ( 3.269 5.662 0.000) 6.538 9.642 ( 9.010 15.605 0.000) 18.019 9.826 ( -6.984 -12.096 0.000) 13.967 9.843 ( -6.009 -10.409 0.000) 12.019 10.105 ( -5.591 -9.684 0.000) 11.182 10.236 ( 4.864 8.425 0.000) 9.729 10.510 ( 3.255 5.638 0.000) 6.511 11.041 ( -3.352 -5.806 0.000) 6.704 11.889 ( -1.262 -2.186 0.000) 2.524 12.581 ( -5.991 -10.377 0.000) 11.982 12.892 ( -1.598 -2.767 0.000) 3.196 12.981 ( -1.695 -2.936 0.000) 3.391 13.410 ( -0.208 -0.360 0.000) 0.415 13.459 ( 2.639 4.571 0.000) 5.278 13.777 ( 1.807 3.130 0.000) 3.615 13.938 ( 1.077 1.865 0.000) 2.154 13.973 ( 5.301 9.181 0.000) 10.602 14.240 ( 3.745 6.487 0.000) 7.491 14.435 ( 1.281 2.219 0.000) 2.562 14.519 ( 0.079 0.136 0.000) 0.157 15.066 ( -2.478 -4.291 0.000) 4.955 15.267 ( 9.468 16.399 0.000) 18.936 15.553 ( 4.657 8.066 0.000) 9.314 15.848 ( -2.666 -4.618 0.000) 5.332 16.094 ( -2.206 -3.821 0.000) 4.412 16.243 ( -4.775 -8.271 0.000) 9.551 16.598 ( 5.580 9.665 0.000) 11.161 16.981 ( -5.662 -9.807 0.000) 11.324 17.429 ( 3.241 5.613 0.000) 6.481 18.210 ( 1.607 2.783 0.000) 3.213 18.915 ( -0.152 -0.264 0.000) 0.305 18.982 ( -11.149 -19.310 0.000) 22.297 19.121 ( 3.231 5.597 0.000) 6.463 19.656 ( 0.532 0.921 0.000) 1.064 19.812 ( 8.600 14.896 0.000) 17.200 21.636 ( -1.950 -3.377 0.000) 3.899 21.694 ( -3.284 -5.688 0.000) 6.568 22.065 ( -0.686 -1.188 0.000) 1.372 23.047 ( -7.523 -13.031 0.000) 15.047 27.612 ( -1.581 -2.739 0.000) 3.162 27.869 ( -2.770 -4.798 0.000) 5.540 28.256 ( 0.637 1.103 0.000) 1.273 28.425 ( 0.057 0.099 0.000) 0.115 28.716 ( 0.073 0.127 0.000) 0.146 28.797 ( -0.381 -0.660 0.000) 0.762 28.893 ( 0.918 1.590 0.000) 1.836 29.311 ( -0.328 -0.567 0.000) 0.655 30.039 ( 3.634 6.294 0.000) 7.267 30.204 ( 3.310 5.733 0.000) 6.620 30.483 ( 2.918 5.053 0.000) 5.835 30.638 ( 0.759 1.315 0.000) 1.518 30.792 ( 1.207 2.091 0.000) 2.414 30.869 ( 4.627 8.014 0.000) 9.254 30.945 ( 0.150 0.260 0.000) 0.300 31.505 ( -4.267 -7.391 0.000) 8.534 32.293 ( -2.280 -3.949 0.000) 4.560 33.684 ( -4.761 -8.245 0.000) 9.521 ======================= Grid point 22 (11/36) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.24e-05 6.24e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( -4.490 -4.093 0.000) 6.076 1.874 ( -1.157 -4.781 0.000) 4.919 2.266 ( -0.549 -0.918 0.000) 1.070 2.436 ( 0.237 11.932 0.000) 11.935 2.603 ( 0.668 6.412 0.000) 6.447 2.771 ( -6.208 -4.220 0.000) 7.507 2.978 ( 3.587 -0.820 0.000) 3.680 3.048 ( 0.412 -6.618 0.000) 6.631 3.085 ( 3.503 1.787 0.000) 3.932 3.402 ( -14.733 4.874 0.000) 15.518 4.217 ( 7.912 -30.545 0.000) 31.553 4.484 ( -14.131 28.729 0.000) 32.016 5.382 ( 26.088 4.532 0.000) 26.479 5.555 ( 6.105 3.216 0.000) 6.900 5.664 ( 3.590 18.398 0.000) 18.745 5.844 ( 1.738 7.285 0.000) 7.490 6.320 ( 1.508 -2.750 0.000) 3.136 6.362 ( -12.882 -24.964 0.000) 28.092 6.678 ( -0.384 -11.233 0.000) 11.239 6.914 ( 8.604 23.438 0.000) 24.967 7.121 ( -2.328 6.551 0.000) 6.952 7.316 ( -1.567 -5.179 0.000) 5.411 7.549 ( -18.117 -5.149 0.000) 18.834 7.828 ( -1.392 2.809 0.000) 3.135 7.893 ( 10.368 -22.186 0.000) 24.489 8.398 ( 0.624 -7.620 0.000) 7.646 9.156 ( 2.185 10.625 0.000) 10.847 9.465 ( -1.639 4.054 0.000) 4.372 9.641 ( -7.827 2.682 0.000) 8.274 9.647 ( -3.507 -2.094 0.000) 4.085 9.965 ( 2.158 15.091 0.000) 15.244 9.966 ( -1.801 -4.522 0.000) 4.867 10.323 ( 1.558 1.148 0.000) 1.935 10.582 ( 5.200 -7.400 0.000) 9.044 10.966 ( 2.293 -7.734 0.000) 8.067 11.830 ( -0.145 -4.557 0.000) 4.559 12.433 ( -2.989 -2.808 0.000) 4.101 12.832 ( -1.013 -2.244 0.000) 2.462 12.945 ( 0.390 -2.344 0.000) 2.376 13.392 ( -1.055 0.186 0.000) 1.071 13.568 ( 1.315 5.860 0.000) 6.006 13.837 ( -0.325 4.820 0.000) 4.831 13.956 ( -0.740 1.588 0.000) 1.752 14.090 ( -2.344 9.183 0.000) 9.478 14.286 ( -5.297 8.889 0.000) 10.347 14.472 ( 0.538 1.560 0.000) 1.650 14.581 ( 9.323 -8.184 0.000) 12.406 14.993 ( 1.796 -7.877 0.000) 8.079 15.440 ( 2.301 0.291 0.000) 2.320 15.666 ( 0.020 6.022 0.000) 6.023 15.786 ( 0.001 -2.122 0.000) 2.122 16.024 ( -1.402 -2.351 0.000) 2.737 16.141 ( -0.816 -3.059 0.000) 3.166 16.784 ( 5.325 4.005 0.000) 6.663 16.847 ( -0.669 -5.855 0.000) 5.893 17.620 ( 7.352 11.667 0.000) 13.790 18.072 ( -17.557 3.125 0.000) 17.833 18.725 ( 6.452 -22.007 0.000) 22.933 18.903 ( -0.125 -0.738 0.000) 0.749 19.226 ( -2.351 11.442 0.000) 11.681 19.646 ( 2.845 -7.076 0.000) 7.626 20.114 ( 1.707 19.347 0.000) 19.422 21.505 ( -5.405 -3.682 0.000) 6.540 21.642 ( -3.189 4.209 0.000) 5.281 22.054 ( 2.555 -4.768 0.000) 5.410 22.851 ( 0.977 -12.839 0.000) 12.876 27.547 ( 0.330 -5.429 0.000) 5.439 27.827 ( 0.530 -1.910 0.000) 1.982 28.269 ( 0.156 0.283 0.000) 0.323 28.426 ( -0.113 0.230 0.000) 0.256 28.726 ( -0.842 2.474 0.000) 2.613 28.788 ( 0.181 -0.849 0.000) 0.868 28.917 ( -0.028 1.351 0.000) 1.351 29.302 ( -0.093 -0.318 0.000) 0.331 30.069 ( -8.661 14.538 0.000) 16.922 30.390 ( 9.960 -0.836 0.000) 9.995 30.557 ( 3.685 -2.366 0.000) 4.379 30.659 ( -0.310 1.738 0.000) 1.765 30.821 ( 1.003 -0.219 0.000) 1.027 30.835 ( -2.347 -4.437 0.000) 5.020 31.103 ( 4.740 10.567 0.000) 11.581 31.347 ( -8.427 -1.684 0.000) 8.594 32.229 ( 2.233 -7.790 0.000) 8.104 33.567 ( -1.565 -3.664 0.000) 3.985 ======================= Grid point 31 (12/36) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( -0.000 -0.000 0.000) 0.000 1.832 ( -0.000 -0.000 0.000) 0.000 2.257 ( -0.000 -0.000 0.000) 0.000 2.636 ( 0.000 0.000 0.000) 0.000 2.675 ( -0.000 -0.000 0.000) 0.000 2.776 ( 0.000 0.000 0.000) 0.000 2.786 ( -0.000 -0.000 0.000) 0.000 2.964 ( -0.000 -0.000 0.000) 0.000 3.178 ( -0.000 -0.000 0.000) 0.000 3.616 ( -0.000 -0.000 0.000) 0.000 3.711 ( -0.000 -0.000 0.000) 0.000 4.807 ( -0.000 -0.000 0.000) 0.000 5.583 ( -0.000 -0.000 0.000) 0.000 5.599 ( -0.000 -0.000 0.000) 0.000 5.833 ( -0.000 -0.000 0.000) 0.000 5.999 ( 0.000 0.000 0.000) 0.000 6.032 ( -0.000 -0.000 0.000) 0.000 6.141 ( -0.000 -0.000 0.000) 0.000 6.529 ( -0.000 -0.000 0.000) 0.000 7.210 ( -0.000 -0.000 0.000) 0.000 7.253 ( -0.000 -0.000 0.000) 0.000 7.330 ( -0.000 -0.000 0.000) 0.000 7.382 ( 0.000 0.000 0.000) 0.000 7.610 ( 0.000 0.000 0.000) 0.000 7.856 ( -0.000 -0.000 0.000) 0.000 8.319 ( -0.000 -0.000 0.000) 0.000 9.281 ( -0.000 -0.000 0.000) 0.000 9.457 ( -0.000 -0.000 0.000) 0.000 9.617 ( -0.000 -0.000 0.000) 0.000 9.721 ( -0.000 -0.000 0.000) 0.000 9.914 ( -0.000 -0.000 0.000) 0.000 10.255 ( -0.000 -0.000 0.000) 0.000 10.334 ( -0.000 -0.000 0.000) 0.000 10.375 ( 0.000 0.000 0.000) 0.000 10.886 ( -0.000 -0.000 0.000) 0.000 11.763 ( -0.000 -0.000 0.000) 0.000 12.411 ( -0.000 -0.000 0.000) 0.000 12.814 ( -0.000 -0.000 0.000) 0.000 12.922 ( -0.000 -0.000 0.000) 0.000 13.389 ( -0.000 -0.000 0.000) 0.000 13.646 ( -0.000 -0.000 0.000) 0.000 13.905 ( -0.000 -0.000 0.000) 0.000 13.965 ( -0.000 -0.000 0.000) 0.000 14.185 ( -0.000 -0.000 0.000) 0.000 14.397 ( -0.000 -0.000 0.000) 0.000 14.472 ( -0.000 -0.000 0.000) 0.000 14.492 ( -0.000 -0.000 0.000) 0.000 14.903 ( -0.000 -0.000 0.000) 0.000 15.418 ( -0.000 -0.000 0.000) 0.000 15.727 ( -0.000 -0.000 0.000) 0.000 15.773 ( -0.000 -0.000 0.000) 0.000 15.995 ( -0.000 -0.000 0.000) 0.000 16.114 ( -0.000 -0.000 0.000) 0.000 16.787 ( -0.000 -0.000 0.000) 0.000 16.824 ( -0.000 -0.000 0.000) 0.000 17.747 ( -0.000 -0.000 0.000) 0.000 18.263 ( -0.000 -0.000 0.000) 0.000 18.337 ( 0.000 0.000 0.000) 0.000 18.895 ( -0.000 -0.000 0.000) 0.000 19.435 ( -0.000 -0.000 0.000) 0.000 19.482 ( 0.000 0.000 0.000) 0.000 20.338 ( -0.000 -0.000 0.000) 0.000 21.452 ( -0.000 -0.000 0.000) 0.000 21.710 ( -0.000 -0.000 0.000) 0.000 21.984 ( -0.000 -0.000 0.000) 0.000 22.709 ( -0.000 -0.000 0.000) 0.000 27.485 ( -0.000 -0.000 0.000) 0.000 27.814 ( -0.000 -0.000 0.000) 0.000 28.271 ( -0.000 -0.000 0.000) 0.000 28.428 ( -0.000 -0.000 0.000) 0.000 28.753 ( -0.000 -0.000 0.000) 0.000 28.779 ( -0.000 -0.000 0.000) 0.000 28.931 ( -0.000 -0.000 0.000) 0.000 29.299 ( -0.000 -0.000 0.000) 0.000 30.320 ( 0.000 0.000 0.000) 0.000 30.329 ( -0.000 -0.000 0.000) 0.000 30.478 ( -0.000 -0.000 0.000) 0.000 30.679 ( -0.000 -0.000 0.000) 0.000 30.795 ( -0.000 -0.000 0.000) 0.000 30.815 ( -0.000 -0.000 0.000) 0.000 31.228 ( 0.000 0.000 0.000) 0.000 31.327 ( -0.000 -0.000 0.000) 0.000 32.134 ( -0.000 -0.000 0.000) 0.000 33.530 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 91 (13/36) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 0.000 0.000 41.981) 41.981 0.900 ( 0.000 0.000 41.981) 41.981 1.659 ( 0.000 0.000 55.980) 55.980 2.423 ( -0.000 0.000 -1.275) 1.275 2.423 ( 0.000 -0.000 -3.897) 3.897 2.423 ( 0.000 0.000 -3.897) 3.897 3.102 ( 0.000 0.000 38.552) 38.552 3.352 ( 0.000 0.000 14.180) 14.180 3.352 ( -0.000 0.000 14.180) 14.180 3.814 ( 0.000 0.000 28.550) 28.550 3.814 ( 0.000 0.000 28.550) 28.550 4.701 ( 0.000 0.000 -24.336) 24.336 4.701 ( 0.000 0.000 -24.336) 24.336 5.056 ( -0.000 -0.000 12.140) 12.140 5.913 ( 0.000 0.000 -2.763) 2.763 5.913 ( 0.000 0.000 -2.763) 2.763 6.079 ( -0.000 0.000 -21.889) 21.889 6.550 ( 0.000 0.000 -6.032) 6.032 6.796 ( 0.000 0.000 0.258) 0.258 6.796 ( 0.000 0.000 0.258) 0.258 7.256 ( 0.000 0.000 -10.942) 10.942 7.256 ( 0.000 0.000 -10.942) 10.942 7.867 ( 0.000 0.000 -1.606) 1.606 7.867 ( 0.000 0.000 -1.606) 1.606 8.041 ( 0.000 0.000 -20.303) 20.303 8.041 ( 0.000 0.000 -20.303) 20.303 8.498 ( 0.000 0.000 -0.176) 0.176 9.419 ( 0.000 0.000 -29.685) 29.685 9.520 ( -0.000 -0.000 41.519) 41.519 9.520 ( 0.000 0.000 41.519) 41.519 10.262 ( 0.000 0.000 -1.984) 1.984 10.861 ( 0.000 0.000 -10.240) 10.240 11.397 ( 0.000 0.000 -0.579) 0.579 11.397 ( 0.000 0.000 -0.579) 0.579 11.778 ( -0.000 0.000 -3.350) 3.350 11.778 ( 0.000 0.000 -3.350) 3.350 12.158 ( 0.000 0.000 10.895) 10.895 12.718 ( 0.000 0.000 -26.568) 26.568 12.718 ( -0.000 -0.000 -26.568) 26.568 12.803 ( 0.000 0.000 0.826) 0.826 13.663 ( 0.000 0.000 31.530) 31.530 13.714 ( 0.000 0.000 9.699) 9.699 13.714 ( 0.000 0.000 9.699) 9.699 13.820 ( 0.000 0.000 5.823) 5.823 13.820 ( 0.000 0.000 5.823) 5.823 14.003 ( 0.000 0.000 1.246) 1.246 14.003 ( 0.000 -0.000 1.246) 1.246 14.839 ( 0.000 0.000 -15.832) 15.832 14.839 ( -0.000 0.000 -15.832) 15.832 15.807 ( 0.000 0.000 -18.015) 18.015 16.272 ( 0.000 0.000 3.540) 3.540 16.375 ( 0.000 0.000 5.199) 5.199 16.695 ( 0.000 0.000 -1.565) 1.565 16.758 ( 0.000 0.000 -5.315) 5.315 17.093 ( 0.000 -0.000 24.731) 24.731 17.093 ( 0.000 -0.000 24.731) 24.731 18.094 ( 0.000 0.000 -0.517) 0.517 18.509 ( 0.000 0.000 -18.891) 18.891 18.712 ( 0.000 0.000 -14.660) 14.660 18.712 ( 0.000 0.000 -14.660) 14.660 19.745 ( -0.000 0.000 25.417) 25.417 20.851 ( 0.000 0.000 -6.721) 6.721 21.848 ( 0.000 0.000 5.600) 5.600 21.848 ( 0.000 0.000 5.600) 5.600 22.256 ( 0.000 0.000 -3.552) 3.552 22.256 ( 0.000 0.000 -3.552) 3.552 27.617 ( 0.000 0.000 5.985) 5.985 27.617 ( 0.000 0.000 5.985) 5.985 28.328 ( 0.000 0.000 1.452) 1.452 28.437 ( 0.000 0.000 -0.934) 0.934 28.473 ( 0.000 -0.000 -18.945) 18.945 28.473 ( 0.000 0.000 -18.945) 18.945 29.396 ( 0.000 0.000 20.362) 20.362 29.396 ( 0.000 -0.000 20.362) 20.362 29.989 ( -0.000 -0.000 1.258) 1.258 29.989 ( -0.000 0.000 1.258) 1.258 30.287 ( 0.000 0.000 -1.875) 1.875 30.287 ( 0.000 0.000 -1.875) 1.875 30.516 ( 0.000 0.000 -6.710) 6.710 30.516 ( 0.000 0.000 -6.710) 6.710 30.771 ( 0.000 0.000 8.226) 8.226 31.798 ( 0.000 0.000 -16.520) 16.520 33.509 ( -0.000 0.000 13.539) 13.539 34.286 ( 0.000 0.000 -5.873) 5.873 ======================= Grid point 92 (14/36) ======================= q-point: ( 0.11 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 24.071 13.897 26.558) 38.443 1.302 ( 24.079 13.902 25.291) 37.586 1.913 ( 18.040 10.415 25.371) 32.827 2.369 ( -2.579 -1.489 -4.481) 5.380 2.398 ( -2.269 -1.310 -2.136) 3.380 2.448 ( -0.020 -0.012 -0.571) 0.571 2.803 ( -4.466 -2.578 60.269) 60.489 3.367 ( 1.269 0.733 15.931) 15.999 3.446 ( 5.310 3.066 18.703) 19.683 3.830 ( 1.334 0.770 27.152) 27.196 4.167 ( 13.531 7.812 11.288) 19.275 4.648 ( -7.610 -4.394 -27.573) 28.939 4.751 ( 4.248 2.453 -25.174) 25.648 5.038 ( -0.939 -0.542 13.266) 13.310 5.520 ( -18.101 -10.451 -4.418) 21.363 5.877 ( -2.466 -1.424 -1.302) 3.131 6.300 ( 0.078 0.045 -3.388) 3.389 6.409 ( -2.816 -1.626 -2.393) 4.037 6.672 ( -6.969 -4.024 4.993) 9.471 6.729 ( -1.720 -0.993 -2.917) 3.529 7.375 ( 5.273 3.044 -17.802) 18.815 7.411 ( 6.211 3.586 -20.639) 21.850 7.759 ( -9.358 -5.403 0.776) 10.833 7.885 ( 1.311 0.757 -2.096) 2.586 8.060 ( 4.164 2.404 -18.109) 18.736 8.179 ( 11.848 6.840 -18.436) 22.957 8.588 ( 5.870 3.389 -2.901) 7.373 9.377 ( -3.396 -1.961 -28.210) 28.481 9.576 ( 4.146 2.394 39.187) 39.479 9.621 ( 8.010 4.625 36.682) 37.830 10.066 ( -14.868 -8.584 -6.402) 18.322 10.568 ( -19.840 -11.454 -8.590) 24.466 11.299 ( -5.887 -3.399 13.991) 15.554 11.356 ( -5.401 -3.118 2.318) 6.654 11.540 ( -19.965 -11.527 25.479) 34.361 11.780 ( -0.312 -0.180 -3.954) 3.970 12.186 ( 13.964 8.062 -22.320) 27.535 12.664 ( -1.609 -0.929 -25.965) 26.032 12.958 ( 9.992 5.769 -19.089) 22.305 12.960 ( 4.624 2.670 -12.959) 14.015 13.645 ( -0.732 -0.423 12.993) 13.020 13.736 ( 0.862 0.498 8.171) 8.232 13.800 ( 4.922 2.842 19.923) 20.718 13.862 ( 3.687 2.129 8.812) 9.787 13.902 ( 8.351 4.821 15.193) 17.995 14.046 ( 6.685 3.860 4.058) 8.721 14.095 ( 6.229 3.596 -5.260) 8.911 14.846 ( 0.002 0.001 -14.071) 14.071 14.907 ( 5.499 3.175 -15.365) 16.625 15.341 ( -18.229 -10.525 22.454) 30.778 16.222 ( -4.781 -2.760 4.461) 7.098 16.226 ( -3.612 -2.085 -1.657) 4.488 16.528 ( -7.674 -4.431 4.396) 9.892 16.698 ( -5.087 -2.937 -5.379) 7.964 17.367 ( 16.433 9.488 14.647) 23.971 17.451 ( 7.900 4.561 -2.436) 9.442 17.813 ( -16.719 -9.653 -2.309) 19.443 18.608 ( 7.645 4.414 -15.182) 17.562 18.753 ( 2.577 1.488 -12.754) 13.096 18.966 ( 15.326 8.849 -12.618) 21.735 19.562 ( -7.617 -4.397 27.870) 29.225 20.632 ( -17.759 -10.253 -4.254) 20.942 21.853 ( -2.517 -1.453 4.244) 5.143 21.883 ( 3.067 1.771 6.242) 7.177 22.221 ( -3.618 -2.089 -3.304) 5.326 22.865 ( 26.102 15.070 -35.774) 46.778 27.637 ( 1.617 0.933 6.350) 6.619 27.756 ( 7.855 4.535 -5.342) 10.527 28.299 ( -2.637 -1.522 0.706) 3.125 28.428 ( -0.796 -0.460 -1.130) 1.457 28.465 ( -0.638 -0.369 -17.827) 17.842 28.575 ( 6.891 3.979 -21.737) 23.148 29.345 ( -4.345 -2.509 20.357) 20.966 29.397 ( -0.294 -0.170 19.556) 19.559 29.986 ( -0.597 -0.345 2.745) 2.830 30.033 ( 4.442 2.565 1.612) 5.377 30.304 ( 2.069 1.194 3.708) 4.411 30.330 ( 3.286 1.897 -1.955) 4.269 30.513 ( 0.329 0.190 -6.975) 6.986 30.542 ( 2.313 1.335 -6.635) 7.152 30.843 ( 5.486 3.168 7.414) 9.752 31.757 ( -3.394 -1.959 -14.156) 14.688 33.026 ( -24.095 -13.911 36.251) 45.697 34.186 ( -8.317 -4.802 -6.814) 11.775 ======================= Grid point 93 (15/36) ======================= q-point: ( 0.22 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.603 ( -0.813 -0.470 17.498) 17.523 1.794 ( 22.384 12.923 10.485) 27.892 2.240 ( 3.714 2.144 9.409) 10.341 2.313 ( -2.351 -1.357 -4.983) 5.675 2.406 ( 12.308 7.106 2.559) 14.441 2.422 ( -1.930 -1.114 1.183) 2.523 3.018 ( 15.540 8.972 39.757) 43.619 3.405 ( 1.748 1.009 21.325) 21.421 3.589 ( 6.815 3.935 22.846) 24.163 3.868 ( 1.361 0.786 22.381) 22.436 4.223 ( -26.999 -15.588 -17.427) 35.716 4.404 ( 10.622 6.133 8.460) 14.900 4.867 ( 4.242 2.449 -19.902) 20.495 5.058 ( 5.307 3.064 11.494) 13.025 5.346 ( 1.853 1.070 2.895) 3.600 5.853 ( 1.169 0.675 4.904) 5.087 6.056 ( -10.897 -6.291 -3.892) 13.171 6.504 ( 2.407 1.390 0.955) 2.939 6.558 ( -2.981 -1.721 7.951) 8.664 6.772 ( 5.502 3.176 -4.389) 7.721 7.336 ( -9.850 -5.687 -21.089) 23.960 7.442 ( -2.302 -1.329 -26.407) 26.540 7.555 ( -6.440 -3.718 -0.799) 7.479 7.897 ( -1.082 -0.625 -2.165) 2.499 8.220 ( 8.503 4.909 -13.589) 16.765 8.492 ( 13.202 7.622 -13.912) 20.639 8.708 ( 4.333 2.501 -4.992) 7.067 9.256 ( -7.759 -4.479 -14.379) 16.942 9.594 ( -14.260 -8.233 -26.157) 30.908 9.679 ( 3.146 1.816 27.497) 27.735 10.000 ( 15.552 8.979 30.001) 34.965 10.102 ( -18.243 -10.533 -1.954) 21.156 10.962 ( -20.890 -12.061 24.490) 34.374 11.189 ( -3.804 -2.196 26.945) 27.301 11.383 ( -1.361 -0.786 4.794) 5.045 11.763 ( -0.942 -0.544 -3.042) 3.230 12.488 ( 10.499 6.062 -24.066) 26.947 12.640 ( -0.849 -0.490 -27.636) 27.653 12.895 ( -8.337 -4.814 -13.362) 16.469 13.109 ( 3.784 2.185 -15.498) 16.102 13.614 ( -2.173 -1.255 4.654) 5.288 13.750 ( 0.609 0.352 7.770) 7.802 13.865 ( 0.874 0.505 12.230) 12.272 13.972 ( 4.883 2.819 10.002) 11.482 14.030 ( 4.277 2.469 8.220) 9.590 14.246 ( 7.476 4.316 -4.897) 9.925 14.509 ( 28.063 16.202 17.053) 36.618 14.811 ( -2.486 -1.435 -5.650) 6.337 15.060 ( 7.448 4.300 -13.524) 16.027 15.174 ( 0.262 0.151 11.761) 11.765 16.077 ( -6.584 -3.801 5.677) 9.488 16.151 ( -3.442 -1.987 -4.874) 6.289 16.440 ( -0.681 -0.393 1.810) 1.974 16.538 ( -8.651 -4.995 -4.959) 11.152 17.359 ( -13.711 -7.916 -3.746) 16.269 17.493 ( -0.851 -0.491 -0.320) 1.033 17.847 ( 16.236 9.374 11.944) 22.229 18.777 ( 4.720 2.725 -12.748) 13.864 18.819 ( 4.334 2.502 -5.789) 7.652 19.257 ( 8.737 5.044 -15.009) 18.084 19.469 ( -0.883 -0.510 18.757) 18.785 20.156 ( -20.938 -12.089 2.377) 24.294 21.760 ( -5.192 -2.998 3.865) 7.133 21.930 ( -3.195 -1.845 6.268) 7.273 22.117 ( -1.808 -1.044 -1.020) 2.324 23.148 ( 2.586 1.493 -24.813) 24.992 27.682 ( 2.016 1.164 6.893) 7.275 27.902 ( 5.156 2.977 -9.158) 10.923 28.212 ( -4.650 -2.684 -0.251) 5.375 28.404 ( -1.195 -0.690 -1.612) 2.122 28.450 ( -0.618 -0.357 -14.588) 14.606 28.720 ( 5.590 3.228 -20.031) 21.046 29.229 ( -5.052 -2.917 19.464) 20.319 29.369 ( -2.273 -1.312 19.038) 19.218 29.960 ( -1.491 -0.861 7.096) 7.302 30.184 ( 7.840 4.526 0.673) 9.078 30.382 ( 3.836 2.215 -0.632) 4.474 30.422 ( 4.727 2.729 -1.635) 5.698 30.558 ( 4.291 2.477 -1.776) 5.263 30.617 ( 4.068 2.349 -6.017) 7.633 30.970 ( 4.690 2.708 6.051) 8.121 31.651 ( -5.994 -3.460 -9.058) 11.400 32.670 ( -8.941 -5.162 24.570) 26.651 33.942 ( -12.203 -7.045 -8.719) 16.570 ======================= Grid point 94 (16/36) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( -11.274 -6.509 21.096) 24.789 2.133 ( 3.111 1.796 -1.987) 4.105 2.183 ( -3.938 -2.274 3.420) 5.690 2.274 ( 1.208 0.698 -3.762) 4.012 2.417 ( 3.570 2.061 7.065) 8.180 2.815 ( 16.272 9.395 11.477) 22.017 3.246 ( 5.075 2.930 19.549) 20.408 3.356 ( -12.223 -7.057 17.368) 22.380 3.649 ( -11.554 -6.671 14.372) 19.610 3.706 ( 2.354 1.359 34.998) 35.104 3.912 ( -1.003 -0.579 18.511) 18.547 4.679 ( 11.038 6.373 -2.148) 12.925 4.930 ( 4.699 2.713 -15.443) 16.369 5.359 ( 18.320 10.577 -0.086) 21.155 5.467 ( 7.022 4.054 1.511) 8.248 5.902 ( -2.410 -1.391 -13.607) 13.889 5.923 ( 4.367 2.521 10.304) 11.471 6.518 ( -1.057 -0.610 5.895) 6.020 6.539 ( 1.929 1.114 2.502) 3.350 6.910 ( 4.889 2.822 -8.224) 9.975 7.026 ( -15.693 -9.060 -15.444) 23.809 7.365 ( -3.113 -1.797 -23.372) 23.647 7.426 ( -5.156 -2.977 -4.541) 7.487 7.803 ( -7.545 -4.356 -0.162) 8.714 8.403 ( 7.445 4.298 -10.207) 13.345 8.726 ( 7.182 4.147 -9.897) 12.912 8.793 ( 3.361 1.941 -1.786) 4.273 9.038 ( -9.267 -5.350 0.878) 10.737 9.339 ( -7.561 -4.366 -37.180) 38.191 9.504 ( -15.773 -9.107 -14.350) 23.187 9.981 ( 4.820 2.783 34.512) 34.958 10.440 ( 20.511 11.842 18.071) 29.791 10.528 ( -16.641 -9.608 27.424) 33.485 11.117 ( -2.757 -1.592 30.643) 30.808 11.364 ( -0.514 -0.297 2.989) 3.047 11.747 ( -0.245 -0.141 -1.613) 1.638 12.569 ( -8.298 -4.791 -13.398) 16.472 12.651 ( 4.379 2.528 -22.198) 22.767 12.711 ( -3.866 -2.232 -24.918) 25.314 13.147 ( -0.208 -0.120 -14.656) 14.658 13.552 ( -2.942 -1.698 4.667) 5.772 13.772 ( 1.282 0.740 6.509) 6.675 13.859 ( -0.861 -0.497 7.678) 7.742 14.049 ( 2.005 1.158 4.811) 5.339 14.123 ( 3.476 2.007 9.695) 10.493 14.413 ( 5.478 3.163 3.564) 7.261 14.797 ( 2.494 1.440 -4.246) 5.130 15.067 ( 15.806 9.126 1.551) 18.317 15.226 ( 2.917 1.684 3.157) 4.616 15.259 ( 12.128 7.002 -3.631) 14.467 15.958 ( -3.767 -2.175 3.737) 5.735 16.066 ( -4.036 -2.330 -4.377) 6.393 16.333 ( -8.489 -4.901 -3.039) 10.262 16.475 ( 3.530 2.038 -6.552) 7.717 17.126 ( -5.360 -3.095 2.506) 6.677 17.478 ( -0.085 -0.049 1.637) 1.640 18.127 ( 5.286 3.052 11.486) 13.007 18.823 ( 0.851 0.491 -9.925) 9.973 18.915 ( 2.569 1.483 -0.942) 3.112 19.309 ( -2.983 -1.722 -14.981) 15.372 19.510 ( 3.819 2.205 10.617) 11.496 19.849 ( -4.224 -2.439 5.750) 7.540 21.636 ( -5.281 -3.049 1.875) 6.380 21.696 ( -13.343 -7.703 1.832) 15.515 22.185 ( 4.501 2.599 5.622) 7.657 23.118 ( -3.331 -1.923 -15.154) 15.635 27.716 ( 0.807 0.466 6.718) 6.782 28.000 ( 3.506 2.024 -9.972) 10.763 28.110 ( -3.748 -2.164 1.312) 4.522 28.377 ( -1.093 -0.631 -2.016) 2.378 28.439 ( -0.313 -0.181 -11.463) 11.469 28.836 ( 4.702 2.715 -18.135) 18.930 29.136 ( -2.947 -1.701 17.247) 17.579 29.298 ( -3.689 -2.130 19.616) 20.073 29.928 ( -1.136 -0.656 9.086) 9.180 30.337 ( 4.897 2.827 -1.923) 5.973 30.441 ( 1.473 0.850 -9.611) 9.760 30.548 ( 6.076 3.508 -3.212) 7.717 30.721 ( 5.114 2.952 -2.777) 6.525 30.723 ( 9.716 5.609 5.520) 12.503 31.030 ( 0.360 0.208 5.231) 5.248 31.484 ( -8.654 -4.997 -3.268) 10.514 32.543 ( -3.155 -1.821 12.569) 13.087 33.676 ( -10.316 -5.956 -10.200) 15.682 ======================= Grid point 95 (17/36) ======================= q-point: ( 0.44 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( -5.804 -3.351 26.665) 27.494 2.055 ( -3.987 -2.302 -3.691) 5.901 2.112 ( -1.849 -1.068 4.114) 4.635 2.325 ( 1.448 0.836 -0.463) 1.734 2.557 ( 5.950 3.435 9.429) 11.667 2.982 ( -12.539 -7.239 14.845) 20.736 3.041 ( 3.796 2.192 -0.691) 4.438 3.338 ( 3.258 1.881 21.688) 22.012 3.601 ( 0.854 0.493 34.472) 34.486 3.705 ( -1.217 -0.703 48.776) 48.796 3.873 ( -1.762 -1.017 14.898) 15.036 4.801 ( 1.384 0.799 2.951) 3.356 5.159 ( 11.007 6.355 -21.771) 25.210 5.612 ( 4.325 2.497 -3.241) 5.953 5.635 ( 1.925 1.111 -13.583) 13.764 5.899 ( 0.692 0.399 -18.740) 18.757 6.108 ( 13.247 7.648 3.703) 15.738 6.485 ( -2.608 -1.506 1.887) 3.553 6.608 ( 3.243 1.873 4.513) 5.865 6.661 ( -14.199 -8.198 -12.356) 20.531 6.944 ( -1.353 -0.781 -21.651) 21.708 7.355 ( -1.043 -0.602 2.130) 2.447 7.369 ( 3.838 2.216 -7.761) 8.937 7.586 ( -9.557 -5.518 -0.707) 11.059 8.557 ( 5.220 3.014 -10.284) 11.920 8.814 ( 0.727 0.420 -15.224) 15.247 8.855 ( 1.717 0.992 6.697) 6.984 8.917 ( -1.210 -0.699 6.533) 6.681 9.198 ( -8.871 -5.122 -16.065) 19.052 9.223 ( -2.752 -1.589 -31.237) 31.398 10.068 ( 0.876 0.506 32.329) 32.345 10.263 ( -5.144 -2.970 28.426) 29.040 10.840 ( 12.672 7.316 12.145) 19.016 11.050 ( -3.544 -2.046 28.367) 28.661 11.357 ( -0.151 -0.087 2.326) 2.332 11.756 ( 0.797 0.460 0.934) 1.311 12.347 ( -7.411 -4.279 -6.964) 11.033 12.690 ( 0.054 0.031 -30.131) 30.131 12.713 ( 1.319 0.762 -20.198) 20.255 13.122 ( -1.149 -0.663 -14.384) 14.445 13.498 ( -1.426 -0.823 5.867) 6.094 13.798 ( 0.751 0.433 5.538) 5.606 13.842 ( -0.478 -0.276 5.129) 5.158 14.075 ( 0.483 0.279 2.141) 2.212 14.177 ( 1.222 0.706 10.582) 10.676 14.468 ( 0.431 0.249 3.906) 3.937 14.900 ( 4.107 2.371 -1.966) 5.134 15.229 ( 2.457 1.418 -8.425) 8.889 15.276 ( 1.152 0.665 -0.184) 1.343 15.526 ( 6.898 3.982 2.900) 8.476 15.900 ( -1.432 -0.827 2.033) 2.621 15.975 ( -3.061 -1.767 -3.363) 4.879 16.197 ( -2.952 -1.705 -0.845) 3.512 16.557 ( 2.321 1.340 -19.216) 19.402 17.128 ( 3.689 2.130 9.315) 10.243 17.484 ( 0.301 0.174 2.227) 2.254 18.063 ( -6.700 -3.868 17.213) 18.871 18.832 ( 0.089 0.051 -9.569) 9.570 18.944 ( 0.439 0.253 1.938) 2.003 19.288 ( 1.253 0.723 -10.540) 10.639 19.594 ( 2.435 1.406 7.599) 8.103 19.847 ( 1.207 0.697 2.102) 2.522 21.439 ( -7.129 -4.116 1.517) 8.371 21.544 ( -2.350 -1.357 -0.578) 2.775 22.262 ( 1.850 1.068 7.100) 7.414 23.051 ( -1.836 -1.060 -10.749) 10.956 27.720 ( -0.153 -0.089 6.042) 6.045 28.056 ( -1.086 -0.627 3.647) 3.856 28.057 ( 1.334 0.770 -10.476) 10.588 28.359 ( -0.471 -0.272 -2.160) 2.228 28.435 ( -0.078 -0.045 -9.748) 9.749 28.927 ( 2.739 1.581 -20.650) 20.890 29.093 ( -0.899 -0.519 15.350) 15.385 29.220 ( -2.539 -1.466 23.176) 23.361 29.911 ( -0.395 -0.228 9.515) 9.526 30.405 ( 1.357 0.783 -2.747) 3.162 30.461 ( 0.373 0.216 -11.242) 11.250 30.656 ( 2.636 1.522 -9.410) 9.890 30.848 ( 5.508 3.180 3.547) 7.282 30.961 ( 10.057 5.807 4.997) 12.643 30.989 ( -3.476 -2.007 4.785) 6.246 31.269 ( -9.409 -5.432 1.549) 10.974 32.501 ( -0.813 -0.469 7.059) 7.121 33.507 ( -3.996 -2.307 -10.847) 11.788 ======================= Grid point 101 (18/36) ======================= q-point: ( 0.11 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.565 ( 4.696 8.134 17.116) 19.523 1.692 ( 14.503 25.119 15.011) 32.659 2.177 ( 7.713 13.360 9.504) 18.119 2.314 ( -2.116 -3.666 -4.316) 6.045 2.386 ( 0.439 0.761 -1.425) 1.674 2.422 ( -0.680 -1.178 0.670) 1.517 2.921 ( 8.682 15.038 49.830) 52.769 3.413 ( 1.792 3.104 22.705) 22.986 3.534 ( 3.538 6.128 18.887) 20.170 3.881 ( 2.631 4.556 22.303) 22.915 4.297 ( -0.465 -0.805 5.793) 5.867 4.413 ( -8.558 -14.823 -16.165) 23.543 4.830 ( 2.706 4.687 -25.262) 25.835 5.023 ( 0.200 0.346 12.012) 12.019 5.394 ( 0.172 0.298 4.702) 4.714 5.757 ( -4.368 -7.565 3.308) 9.341 6.170 ( -5.630 -9.751 -0.563) 11.273 6.422 ( -0.511 -0.886 4.926) 5.032 6.616 ( 2.546 4.410 3.688) 6.287 6.790 ( 1.977 3.424 -6.625) 7.715 7.402 ( -2.621 -4.539 -20.337) 21.002 7.428 ( -1.633 -2.828 -26.985) 27.182 7.598 ( -4.106 -7.112 1.067) 8.282 7.908 ( 0.710 1.229 -2.713) 3.062 8.162 ( 4.381 7.588 -14.832) 17.226 8.402 ( 7.359 12.747 -15.149) 21.122 8.671 ( 2.231 3.865 -4.418) 6.280 9.301 ( -3.222 -5.581 -20.426) 21.418 9.652 ( 2.016 3.492 25.767) 26.080 9.677 ( -4.917 -8.517 -5.211) 11.129 9.928 ( 4.521 7.830 25.733) 27.275 10.227 ( -11.575 -20.048 -6.405) 24.019 11.095 ( -11.682 -20.234 23.316) 33.008 11.236 ( -2.411 -4.175 21.688) 22.218 11.324 ( -3.668 -6.353 9.959) 12.369 11.819 ( 0.918 1.590 -5.661) 5.951 12.361 ( 4.555 7.889 -23.586) 25.284 12.688 ( 2.002 3.468 -28.204) 28.486 12.943 ( -3.211 -5.562 -13.430) 14.886 13.092 ( 3.511 6.082 -15.016) 16.577 13.632 ( -1.167 -2.022 4.913) 5.439 13.731 ( -0.612 -1.060 10.796) 10.865 13.900 ( 2.063 3.573 8.299) 9.268 13.937 ( 4.073 7.054 15.725) 17.709 14.012 ( 3.033 5.253 3.510) 7.008 14.132 ( 3.244 5.619 -1.122) 6.584 14.368 ( 13.930 24.127 15.128) 31.702 14.846 ( -0.670 -1.161 -7.110) 7.235 14.990 ( 2.640 4.573 -12.676) 13.731 15.178 ( -1.172 -2.030 13.590) 13.790 16.112 ( -3.976 -6.886 3.696) 8.768 16.182 ( -1.683 -2.915 -2.837) 4.402 16.446 ( -1.528 -2.646 2.669) 4.057 16.590 ( -4.383 -7.591 -4.963) 10.073 17.417 ( -4.774 -8.269 -0.986) 9.600 17.485 ( -3.722 -6.447 -1.881) 7.678 17.788 ( 9.604 16.635 10.550) 21.915 18.738 ( 4.212 7.295 -12.375) 14.970 18.804 ( 1.964 3.402 -8.922) 9.749 19.189 ( 6.047 10.474 -13.764) 18.323 19.479 ( -1.372 -2.376 21.230) 21.406 20.286 ( -12.789 -22.151 0.307) 25.580 21.813 ( -1.864 -3.228 4.343) 5.723 21.917 ( 0.866 1.500 7.534) 7.730 22.150 ( -2.936 -5.086 -3.076) 6.629 23.104 ( 2.952 5.113 -28.557) 29.161 27.668 ( 1.106 1.916 6.696) 7.052 27.863 ( 2.874 4.978 -8.014) 9.862 28.242 ( -2.327 -4.030 -0.405) 4.671 28.412 ( -0.602 -1.042 -1.472) 1.901 28.448 ( -0.642 -1.112 -15.734) 15.786 28.690 ( 3.689 6.390 -20.661) 21.939 29.253 ( -3.222 -5.581 19.525) 20.561 29.395 ( -0.465 -0.806 19.163) 19.186 30.006 ( 0.694 1.202 2.117) 2.532 30.098 ( 2.884 4.995 5.543) 7.999 30.318 ( 1.368 2.370 3.336) 4.315 30.443 ( 3.727 6.455 -3.176) 8.102 30.532 ( 1.623 2.811 -4.793) 5.789 30.592 ( 2.026 3.509 -6.226) 7.429 30.937 ( 3.013 5.219 6.517) 8.876 31.689 ( -2.780 -4.814 -10.920) 12.254 32.728 ( -7.213 -12.494 29.105) 32.484 34.015 ( -6.787 -11.756 -8.208) 15.863 ======================= Grid point 102 (19/36) ======================= q-point: ( 0.22 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.24e-05 6.24e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.503 ( -7.111 -8.641 18.134) 21.309 2.110 ( 6.493 12.588 1.476) 14.241 2.234 ( -1.809 -0.203 0.639) 1.929 2.293 ( -2.604 -0.403 -1.603) 3.084 2.370 ( 3.145 -1.001 6.215) 7.037 2.660 ( 14.224 15.250 9.564) 22.942 3.174 ( 5.441 4.227 21.206) 22.297 3.451 ( -1.450 1.563 33.243) 33.311 3.667 ( 3.188 3.594 25.671) 26.116 3.828 ( -19.037 -15.269 -2.943) 24.580 4.021 ( 0.192 10.621 12.841) 16.666 4.530 ( 11.276 6.683 1.596) 13.204 4.856 ( 0.747 -5.918 -15.102) 16.237 5.126 ( 10.845 3.519 7.440) 13.614 5.476 ( 2.824 10.037 5.922) 11.991 5.716 ( 7.425 -6.015 8.278) 12.643 6.043 ( -3.412 3.294 -6.783) 8.277 6.423 ( 1.680 -0.439 8.015) 8.201 6.706 ( -0.825 6.873 0.115) 6.923 6.861 ( 1.890 3.908 -8.100) 9.190 7.159 ( -12.108 -12.325 -11.639) 20.832 7.320 ( -2.126 -8.986 -25.606) 27.220 7.526 ( -3.801 -0.371 -10.261) 10.949 7.902 ( -4.278 1.341 -1.276) 4.661 8.314 ( 5.777 2.402 -9.789) 11.618 8.571 ( 5.340 -2.863 -9.071) 10.909 8.740 ( 3.483 2.287 -2.829) 5.036 9.189 ( -4.911 0.278 -10.016) 11.159 9.416 ( -8.209 -8.253 -33.270) 35.248 9.625 ( -9.328 -10.533 -7.247) 15.826 9.978 ( 0.070 2.411 28.486) 28.588 10.266 ( 14.880 16.341 23.736) 32.432 10.684 ( -14.387 -14.910 26.281) 33.466 11.150 ( -3.490 -1.917 28.314) 28.593 11.257 ( 2.949 -8.688 7.319) 11.736 11.823 ( -2.667 3.218 -4.797) 6.362 12.443 ( 4.011 -5.229 -27.456) 28.236 12.691 ( -6.971 -6.453 -11.444) 14.872 12.862 ( -0.902 8.445 -23.729) 25.203 13.183 ( 0.246 5.323 -13.719) 14.718 13.569 ( -2.153 -3.738 6.125) 7.491 13.710 ( 1.537 -3.911 10.954) 11.733 13.954 ( 0.530 2.274 6.111) 6.542 14.006 ( -3.441 9.119 6.855) 11.916 14.150 ( 3.557 6.205 6.192) 9.460 14.290 ( 11.569 1.406 -1.953) 11.817 14.754 ( 0.205 0.084 3.910) 3.916 14.954 ( 15.708 20.794 8.698) 27.473 15.063 ( 5.217 -3.127 -4.449) 7.535 15.254 ( 4.350 7.415 -4.330) 9.625 15.982 ( -3.730 -5.310 3.330) 7.294 16.115 ( -3.237 -1.964 -3.465) 5.133 16.371 ( -4.607 -8.351 -4.567) 10.575 16.475 ( -0.968 0.748 -2.120) 2.448 17.163 ( -6.753 -10.214 -0.401) 12.251 17.457 ( 1.404 -0.754 2.576) 3.029 18.125 ( 6.940 15.276 10.160) 19.615 18.840 ( 1.163 3.241 -11.501) 12.005 18.882 ( 2.475 3.126 -2.421) 4.665 19.264 ( -0.726 -6.913 -12.012) 13.878 19.515 ( 3.248 6.404 9.051) 11.553 19.910 ( -8.208 -9.368 6.249) 13.935 21.718 ( -5.830 -1.910 3.393) 7.011 21.848 ( -9.216 -5.336 3.923) 11.349 22.109 ( 3.632 -0.613 2.225) 4.303 23.091 ( -1.067 -7.224 -18.001) 19.426 27.699 ( 0.945 0.050 6.281) 6.352 27.934 ( 2.602 -0.343 -5.026) 5.670 28.166 ( -2.555 -0.901 -2.262) 3.529 28.389 ( -1.009 -0.848 -2.503) 2.828 28.429 ( -0.029 -1.474 -12.385) 12.472 28.808 ( 3.489 5.142 -17.846) 18.897 29.157 ( -2.460 -3.410 17.144) 17.652 29.354 ( -3.204 -0.953 19.214) 19.503 29.999 ( -4.072 4.470 4.547) 7.566 30.252 ( 9.446 2.467 3.667) 10.428 30.396 ( 3.714 3.098 -1.152) 4.972 30.512 ( 0.958 2.589 -5.887) 6.502 30.669 ( 4.861 4.446 -3.315) 7.375 30.678 ( 4.890 7.934 -0.695) 9.346 31.013 ( 1.630 1.096 5.573) 5.909 31.568 ( -5.964 -4.799 -6.395) 9.975 32.551 ( -3.308 -6.527 17.237) 18.726 33.763 ( -8.801 -10.322 -9.791) 16.729 ======================= Grid point 103 (20/36) ======================= q-point: ( 0.33 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.24e-05 6.24e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( -7.876 -6.950 23.644) 25.872 2.086 ( -3.301 -3.530 4.242) 6.430 2.187 ( -4.755 -0.329 -5.342) 7.159 2.345 ( 0.544 6.184 -0.202) 6.212 2.489 ( 6.369 5.281 7.568) 11.213 2.969 ( 6.755 4.347 3.186) 8.641 3.155 ( -11.073 -8.119 12.490) 18.561 3.312 ( -2.352 2.031 24.314) 24.512 3.568 ( 0.503 -4.117 32.120) 32.386 3.703 ( -2.745 -0.090 33.773) 33.884 4.111 ( -9.262 19.868 17.670) 28.156 4.674 ( 6.251 -11.929 -1.079) 13.511 4.985 ( 15.564 6.894 -20.145) 26.374 5.396 ( 16.436 -0.675 -0.889) 16.474 5.668 ( 4.921 10.285 0.680) 11.422 5.814 ( 7.954 -1.936 5.327) 9.767 6.098 ( -1.808 11.182 -11.254) 15.967 6.437 ( -1.171 0.268 2.859) 3.101 6.727 ( -5.319 -4.643 -12.545) 14.395 6.801 ( -5.517 -1.874 -0.265) 5.833 6.926 ( -1.878 -0.881 -14.717) 14.863 7.250 ( 2.170 -5.100 -12.100) 13.309 7.443 ( -3.772 0.525 -10.090) 10.785 7.750 ( -12.915 -1.367 1.663) 13.094 8.379 ( 9.079 -13.038 -0.052) 15.888 8.598 ( 4.608 -4.816 -5.265) 8.494 8.833 ( 3.131 2.704 -7.169) 8.277 9.172 ( -4.627 10.443 -9.649) 14.952 9.254 ( -5.034 -2.546 -29.068) 29.611 9.318 ( -10.601 -7.401 -15.495) 20.180 10.092 ( 1.936 7.358 33.043) 33.908 10.352 ( -10.185 -6.878 27.633) 30.243 10.667 ( 15.028 9.475 15.621) 23.657 11.078 ( -2.730 -2.621 29.195) 29.440 11.239 ( 4.951 -8.757 6.612) 12.038 11.810 ( -1.876 2.646 -2.980) 4.405 12.415 ( -2.097 -8.083 -18.302) 20.117 12.478 ( -2.329 -8.886 -16.636) 19.004 12.954 ( -3.380 14.093 -22.817) 27.031 13.193 ( -4.551 4.565 -13.603) 15.053 13.506 ( -1.041 -2.952 6.048) 6.809 13.711 ( 3.550 -5.062 8.688) 10.664 13.963 ( -3.843 6.403 4.270) 8.602 14.036 ( -0.657 3.560 3.863) 5.294 14.240 ( -0.023 6.440 4.860) 8.068 14.463 ( 3.628 2.471 5.673) 7.173 14.772 ( 7.074 -3.257 -1.771) 7.987 15.091 ( 4.966 -7.382 -1.987) 9.116 15.324 ( 4.325 9.673 -2.587) 10.907 15.437 ( 8.231 7.128 -1.060) 10.940 15.886 ( -1.548 -4.691 1.795) 5.256 16.036 ( -4.071 -1.016 -2.525) 4.897 16.213 ( -3.052 -6.185 -2.599) 7.370 16.511 ( 2.439 0.298 -14.176) 14.387 17.054 ( 2.024 -3.674 8.438) 9.423 17.516 ( 2.417 6.348 3.400) 7.596 18.203 ( -9.577 2.837 12.695) 16.154 18.842 ( -0.135 -2.589 -10.184) 10.509 18.926 ( 0.938 0.179 0.805) 1.249 19.177 ( 2.687 -5.971 -5.102) 8.301 19.657 ( 2.384 9.166 2.674) 9.841 19.848 ( 0.725 4.049 3.774) 5.583 21.582 ( -11.384 -3.270 1.384) 11.925 21.611 ( -7.033 -0.533 0.932) 7.115 22.185 ( 5.423 -2.480 5.765) 8.294 22.989 ( 0.831 -10.644 -11.776) 15.896 27.694 ( 0.682 -3.263 5.134) 6.122 27.949 ( 2.248 -3.846 1.817) 4.811 28.154 ( -1.470 4.157 -5.748) 7.244 28.365 ( -0.800 -0.698 -3.786) 3.932 28.419 ( 0.549 -1.471 -9.720) 9.846 28.910 ( 2.804 4.297 -17.532) 18.268 29.105 ( -1.162 -1.181 14.108) 14.205 29.278 ( -4.301 -0.378 21.089) 21.526 29.974 ( -4.111 5.073 5.841) 8.761 30.403 ( 4.282 2.714 -2.135) 5.501 30.467 ( -0.195 3.409 -5.974) 6.881 30.588 ( 5.924 1.363 -4.097) 7.331 30.765 ( 5.001 1.386 -0.480) 5.212 30.891 ( 7.526 9.466 2.176) 12.287 31.003 ( -1.568 -3.015 4.995) 6.041 31.392 ( -9.273 -4.099 -1.716) 10.283 32.467 ( 0.305 -5.821 9.942) 11.525 33.550 ( -5.697 -6.295 -10.734) 13.686 ======================= Grid point 104 (21/36) ======================= q-point: ( 0.44 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 0.311 -0.539 26.454) 26.461 2.034 ( 0.057 -0.098 5.346) 5.347 2.138 ( -1.401 2.426 -4.429) 5.241 2.384 ( -3.037 5.260 0.571) 6.100 2.604 ( -0.483 0.836 8.592) 8.646 2.909 ( -0.534 0.925 16.745) 16.779 3.049 ( 1.060 -1.836 -3.707) 4.271 3.374 ( -1.833 3.175 21.216) 21.531 3.550 ( 3.163 -5.478 36.986) 37.523 3.659 ( 0.277 -0.479 41.220) 41.224 4.119 ( -12.088 20.937 19.658) 31.160 4.662 ( 9.060 -15.693 -0.577) 18.130 5.216 ( -0.894 1.548 -12.667) 12.793 5.564 ( 2.439 -4.225 -15.397) 16.152 5.730 ( -4.293 7.436 -2.819) 9.037 5.942 ( 1.662 -2.878 -9.456) 10.023 6.122 ( 2.422 -4.196 0.094) 4.846 6.384 ( 1.266 -2.193 -1.355) 2.872 6.559 ( -1.068 1.850 -15.999) 16.140 6.840 ( -6.838 11.844 -2.779) 13.956 6.909 ( 1.919 -3.324 -15.459) 15.928 7.224 ( 3.165 -5.482 -3.160) 7.075 7.497 ( 0.035 -0.060 -11.657) 11.657 7.533 ( -2.740 4.746 7.880) 9.598 8.393 ( 11.180 -19.364 3.541) 22.638 8.627 ( 2.110 -3.655 -2.317) 4.814 8.869 ( 0.274 -0.475 -15.859) 15.869 9.148 ( -1.936 3.353 -18.970) 19.361 9.194 ( 0.293 -0.508 -24.730) 24.737 9.233 ( -8.136 14.092 -1.152) 16.313 10.113 ( -1.579 2.735 29.027) 29.198 10.258 ( -1.833 3.175 29.599) 29.825 10.882 ( 2.353 -4.075 11.516) 12.440 11.013 ( 0.148 -0.257 30.112) 30.114 11.243 ( 4.943 -8.561 6.498) 11.830 11.811 ( -0.908 1.573 -1.407) 2.298 12.305 ( -0.119 0.206 -7.651) 7.655 12.446 ( 5.724 -9.914 -26.771) 29.116 13.002 ( -8.088 14.009 -21.072) 26.565 13.162 ( -2.630 4.555 -13.281) 14.284 13.482 ( 0.506 -0.876 5.114) 5.213 13.719 ( 3.247 -5.624 7.501) 9.922 13.961 ( -4.415 7.648 3.822) 9.622 14.048 ( -0.963 1.668 2.926) 3.503 14.272 ( -3.195 5.535 5.248) 8.270 14.489 ( -1.098 1.901 4.776) 5.256 14.850 ( 3.826 -6.627 -0.370) 7.662 15.093 ( 5.600 -9.699 -1.675) 11.324 15.392 ( -3.151 5.458 -7.085) 9.483 15.547 ( 1.130 -1.958 -0.081) 2.262 15.850 ( 1.450 -2.512 1.694) 3.359 15.986 ( -0.840 1.456 -2.056) 2.656 16.161 ( 1.087 -1.883 -0.974) 2.383 16.533 ( 1.771 -3.068 -20.832) 21.131 17.081 ( 3.030 -5.249 10.277) 11.931 17.614 ( -6.215 10.765 0.926) 12.465 18.045 ( -1.516 2.626 19.514) 19.749 18.830 ( 1.957 -3.389 -9.776) 10.530 18.932 ( 0.989 -1.712 1.209) 2.318 19.192 ( 2.012 -3.484 -2.208) 4.589 19.723 ( -1.937 3.356 1.248) 4.071 19.902 ( -4.801 8.316 2.189) 9.849 21.436 ( -1.955 3.386 1.322) 4.127 21.555 ( -1.374 2.379 -0.869) 2.881 22.222 ( 2.786 -4.826 6.443) 8.518 22.940 ( 5.415 -9.378 -9.646) 14.502 27.679 ( 2.276 -3.942 4.832) 6.638 27.949 ( 2.191 -3.795 4.237) 6.096 28.166 ( -2.571 4.454 -6.811) 8.534 28.353 ( 0.158 -0.273 -4.229) 4.241 28.417 ( 0.796 -1.379 -8.868) 9.010 28.963 ( -0.990 1.714 -19.657) 19.757 29.090 ( -0.016 0.027 11.740) 11.740 29.230 ( -1.221 2.114 24.981) 25.100 29.963 ( -3.172 5.493 6.085) 8.790 30.459 ( -0.769 1.332 -6.991) 7.158 30.470 ( -1.870 3.239 -3.020) 4.807 30.660 ( 0.492 -0.853 -9.434) 9.485 30.854 ( 1.818 -3.148 6.438) 7.393 30.929 ( 1.540 -2.667 3.715) 4.825 31.068 ( -1.684 2.917 1.377) 3.638 31.229 ( -1.533 2.655 1.284) 3.324 32.441 ( 3.011 -5.215 7.583) 9.683 33.467 ( 0.918 -1.591 -11.010) 11.162 ======================= Grid point 112 (22/36) ======================= q-point: ( 0.22 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( -5.417 -9.382 21.895) 24.428 2.100 ( -2.724 -4.719 6.202) 8.255 2.224 ( -2.021 -3.501 -6.420) 7.587 2.378 ( 3.826 6.627 -0.421) 7.664 2.463 ( 4.353 7.540 5.709) 10.411 2.924 ( 4.988 8.640 2.852) 10.376 3.173 ( -1.848 -3.201 15.674) 16.104 3.405 ( -2.756 -4.774 31.705) 32.180 3.533 ( -4.214 -7.299 25.783) 27.125 3.761 ( 0.098 0.170 24.923) 24.924 4.382 ( 11.126 19.271 4.048) 22.618 4.530 ( -7.232 -12.527 2.703) 14.715 4.784 ( 6.201 10.740 -10.891) 16.504 5.220 ( 3.980 6.894 6.074) 10.013 5.657 ( 4.762 8.248 3.540) 10.160 5.762 ( 4.424 7.663 8.203) 12.066 6.186 ( 5.351 9.268 -11.729) 15.877 6.481 ( 2.290 3.967 5.550) 7.196 6.723 ( -1.849 -3.203 -12.414) 12.953 6.762 ( -10.015 -17.346 -8.713) 21.843 7.028 ( 1.742 3.017 -3.889) 5.221 7.181 ( -2.225 -3.853 -20.669) 21.142 7.485 ( -2.084 -3.610 -14.041) 14.647 7.923 ( -1.038 -1.797 0.921) 2.270 8.155 ( -8.695 -15.060 4.359) 17.928 8.544 ( 1.016 1.760 -4.011) 4.496 8.818 ( 2.540 4.399 -10.285) 11.471 9.220 ( -0.918 -1.591 -32.294) 32.346 9.331 ( 0.188 0.325 -9.777) 9.784 9.377 ( -5.065 -8.773 -18.041) 20.690 10.115 ( 4.504 7.800 33.130) 34.332 10.419 ( -6.101 -10.567 25.697) 28.446 10.578 ( 7.981 13.824 20.369) 25.878 11.100 ( -2.643 -4.578 25.365) 25.910 11.125 ( -1.676 -2.903 12.913) 13.341 11.831 ( -1.261 -2.185 -4.912) 5.522 12.356 ( -1.852 -3.209 -29.585) 29.816 12.499 ( -5.811 -10.066 -6.481) 13.308 13.058 ( 5.111 8.852 -23.707) 25.816 13.292 ( 2.479 4.294 -13.861) 14.721 13.477 ( -2.579 -4.467 10.530) 11.725 13.644 ( -1.241 -2.150 9.363) 9.687 13.981 ( 0.843 1.460 3.583) 3.960 14.217 ( 3.251 5.630 2.046) 6.816 14.261 ( 3.617 6.265 5.051) 8.822 14.345 ( 4.064 7.040 1.579) 8.281 14.715 ( -1.620 -2.807 5.223) 6.147 14.983 ( -2.300 -3.984 -3.613) 5.849 15.325 ( 7.679 13.300 3.703) 15.798 15.407 ( 4.190 7.258 -9.121) 12.387 15.875 ( -2.930 -5.074 1.987) 6.187 16.070 ( -1.565 -2.711 -1.914) 3.669 16.199 ( -4.240 -7.344 -4.221) 9.473 16.495 ( 0.163 0.283 -11.592) 11.597 17.016 ( -2.198 -3.807 8.073) 9.192 17.521 ( 4.572 7.920 4.747) 10.304 18.339 ( 2.495 4.321 10.592) 11.708 18.786 ( -6.191 -10.723 -8.334) 14.925 18.931 ( -0.283 -0.490 -0.566) 0.800 19.135 ( 0.887 1.537 -6.396) 6.638 19.667 ( 3.128 5.417 4.105) 7.482 19.874 ( 4.064 7.038 3.087) 8.694 21.659 ( -2.711 -4.696 1.924) 5.753 21.723 ( -4.093 -7.090 2.114) 8.455 22.099 ( 0.013 0.023 3.920) 3.920 22.905 ( -5.800 -10.045 -12.342) 16.937 27.665 ( -1.936 -3.354 4.567) 5.988 27.913 ( -0.441 -0.763 4.630) 4.713 28.186 ( 1.251 2.167 -5.771) 6.290 28.369 ( -0.662 -1.146 -6.719) 6.848 28.404 ( -0.486 -0.841 -8.255) 8.312 28.908 ( 2.804 4.856 -16.126) 17.073 29.108 ( -0.927 -1.605 13.487) 13.614 29.318 ( -1.421 -2.462 20.142) 20.341 30.082 ( 1.377 2.384 -3.297) 4.295 30.323 ( 3.389 5.869 8.430) 10.816 30.500 ( 3.479 6.026 -0.416) 6.970 30.547 ( 1.016 1.760 -5.297) 5.673 30.726 ( 1.456 2.522 -3.409) 4.484 30.875 ( 5.729 9.924 -0.706) 11.481 30.999 ( -1.381 -2.393 4.865) 5.595 31.460 ( -3.618 -6.267 -4.364) 8.450 32.424 ( -3.424 -5.930 12.620) 14.358 33.568 ( -4.997 -8.655 -10.695) 14.637 ======================= Grid point 113 (23/36) ======================= q-point: ( 0.33 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.24e-05 6.24e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.172 ( -2.766 -3.499 24.717) 25.116 2.032 ( -0.916 -1.809 10.590) 10.782 2.170 ( -1.341 -0.950 -7.862) 8.032 2.487 ( -0.157 6.805 -2.947) 7.418 2.596 ( 3.903 5.162 5.816) 8.700 2.955 ( -1.211 -3.321 -1.449) 3.820 3.051 ( -6.345 -1.334 18.590) 19.688 3.402 ( 1.621 -3.164 33.985) 34.170 3.497 ( 1.937 6.805 27.034) 27.944 3.698 ( -6.205 -0.597 32.904) 33.489 4.256 ( 4.740 -23.934 4.230) 24.762 4.635 ( -12.042 28.470 12.128) 33.206 5.176 ( 18.570 9.365 -13.833) 24.978 5.395 ( 10.225 1.274 -4.786) 11.362 5.791 ( 3.593 -1.352 0.157) 3.843 5.872 ( -0.876 6.208 -1.906) 6.553 6.210 ( -13.120 -2.223 -1.546) 13.396 6.357 ( -1.897 -5.783 -6.281) 8.746 6.569 ( 2.783 -7.549 -9.470) 12.426 6.820 ( 6.883 8.789 -11.871) 16.295 7.028 ( -6.714 4.748 -11.047) 13.771 7.168 ( 2.017 -3.642 -10.363) 11.168 7.448 ( 2.041 0.497 -10.654) 10.859 7.703 ( -14.318 -3.803 5.577) 15.830 8.016 ( 8.836 -18.156 9.294) 22.228 8.578 ( 1.522 -0.042 3.687) 3.989 8.852 ( -0.010 -1.622 -26.546) 26.596 9.163 ( -1.370 -2.613 -34.474) 34.600 9.239 ( -2.286 1.577 -10.452) 10.815 9.461 ( -0.823 11.904 -6.487) 13.582 10.144 ( -2.497 -2.924 28.753) 29.009 10.352 ( -0.929 5.801 24.477) 25.172 10.782 ( 5.439 3.236 21.557) 22.467 11.022 ( -1.796 -2.146 27.301) 27.444 11.091 ( 2.481 -6.430 13.252) 14.937 11.774 ( 0.506 -5.525 -4.541) 7.169 12.313 ( -0.547 -2.067 -25.705) 25.793 12.356 ( -2.039 -3.318 -9.124) 9.920 13.192 ( 0.129 9.396 -19.041) 21.233 13.294 ( -6.018 4.352 -7.600) 10.626 13.448 ( 2.152 -2.408 0.094) 3.231 13.624 ( 1.491 -2.945 7.000) 7.740 14.006 ( 0.312 1.112 3.309) 3.505 14.241 ( -7.204 11.779 1.756) 13.918 14.347 ( 0.364 4.359 1.279) 4.557 14.514 ( 3.855 2.357 7.847) 9.055 14.695 ( 4.330 -3.657 4.501) 7.237 14.915 ( 2.232 -9.155 -2.922) 9.866 15.446 ( 0.373 0.209 -1.150) 1.227 15.504 ( 1.782 1.938 -11.539) 11.836 15.820 ( 0.131 -1.101 2.877) 3.083 16.005 ( -1.769 -2.537 -1.485) 3.431 16.126 ( 0.227 -2.036 -2.075) 2.916 16.483 ( 0.312 -2.211 -20.328) 20.450 16.997 ( 1.663 -1.867 12.457) 12.705 17.759 ( 6.643 17.160 3.735) 18.776 18.214 ( -15.910 -1.483 13.464) 20.896 18.624 ( 6.718 -16.376 -3.426) 18.029 18.904 ( -0.238 -1.777 -0.570) 1.881 19.237 ( 0.143 8.754 -4.791) 9.980 19.691 ( 1.319 -3.607 6.426) 7.486 20.095 ( 1.584 16.241 -2.011) 16.441 21.518 ( -5.505 -3.658 1.190) 6.716 21.634 ( -3.867 2.680 -0.889) 4.788 22.106 ( 3.199 -4.810 5.084) 7.695 22.753 ( 1.473 -11.260 -8.738) 14.329 27.602 ( 0.339 -4.761 5.031) 6.935 27.910 ( 0.485 -0.574 7.744) 7.780 28.224 ( -0.098 2.729 -4.779) 5.504 28.349 ( -0.336 -0.858 -11.300) 11.338 28.395 ( 0.259 -0.772 -5.442) 5.502 28.987 ( 1.135 3.257 -17.178) 17.521 29.088 ( -0.223 -0.664 10.416) 10.440 29.272 ( -1.789 -0.322 23.395) 23.465 30.096 ( -3.509 5.890 -5.110) 8.551 30.443 ( 3.520 2.711 1.312) 4.632 30.544 ( -1.139 1.722 4.788) 5.214 30.640 ( 3.116 4.705 -7.699) 9.546 30.772 ( 3.071 -0.590 2.730) 4.151 30.897 ( -2.401 -6.151 4.172) 7.811 31.086 ( 5.041 8.911 -2.232) 10.479 31.321 ( -6.492 -3.408 -2.819) 7.856 32.336 ( 0.796 -6.492 10.664) 12.510 33.446 ( -1.619 -3.833 -11.142) 11.894 ======================= Grid point 122 (24/36) ======================= q-point: ( 0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.24e-05 6.24e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( -0.000 -0.000 24.850) 24.850 2.015 ( -0.000 -0.000 12.331) 12.331 2.159 ( -0.000 -0.000 -8.422) 8.422 2.556 ( -0.000 -0.000 -5.879) 5.879 2.658 ( 0.000 0.000 1.559) 1.559 2.908 ( -0.000 -0.000 -4.202) 4.202 3.108 ( 0.000 0.000 28.664) 28.664 3.270 ( -0.000 -0.000 38.252) 38.252 3.669 ( -0.000 -0.000 38.134) 38.134 3.770 ( -0.000 -0.000 13.962) 13.962 3.850 ( -0.000 -0.000 11.567) 11.567 5.012 ( -0.000 -0.000 17.314) 17.314 5.375 ( 0.000 0.000 -24.816) 24.816 5.412 ( -0.000 -0.000 -8.641) 8.641 5.559 ( 0.000 0.000 -4.806) 4.806 5.939 ( -0.000 -0.000 -1.931) 1.931 6.297 ( 0.000 0.000 -1.324) 1.324 6.320 ( -0.000 -0.000 12.983) 12.983 6.374 ( 0.000 0.000 -11.222) 11.222 7.018 ( -0.000 -0.000 -8.565) 8.565 7.062 ( 0.000 0.000 -35.374) 35.374 7.097 ( -0.000 -0.000 -8.848) 8.848 7.436 ( -0.000 -0.000 0.857) 0.857 7.682 ( -0.000 -0.000 2.096) 2.096 7.788 ( -0.000 -0.000 15.441) 15.441 8.580 ( -0.000 -0.000 8.339) 8.339 8.820 ( -0.000 -0.000 -33.385) 33.385 9.138 ( -0.000 -0.000 -35.023) 35.023 9.274 ( -0.000 -0.000 -10.287) 10.287 9.602 ( -0.000 -0.000 -9.335) 9.335 10.099 ( -0.000 -0.000 29.891) 29.891 10.414 ( -0.000 -0.000 15.983) 15.983 10.840 ( -0.000 -0.000 34.847) 34.847 10.998 ( -0.000 -0.000 9.414) 9.414 11.005 ( -0.000 -0.000 30.598) 30.598 11.695 ( -0.000 -0.000 -6.173) 6.173 12.299 ( -0.000 -0.000 -29.259) 29.259 12.330 ( -0.000 -0.000 -5.039) 5.039 13.303 ( -0.000 -0.000 -27.213) 27.213 13.322 ( 0.000 0.000 19.225) 19.225 13.426 ( -0.000 -0.000 -18.176) 18.176 13.599 ( -0.000 -0.000 4.650) 4.650 14.019 ( -0.000 -0.000 3.528) 3.528 14.385 ( -0.000 -0.000 -0.734) 0.734 14.394 ( -0.000 -0.000 -0.570) 0.570 14.532 ( -0.000 -0.000 11.680) 11.680 14.666 ( -0.000 -0.000 13.842) 13.842 14.797 ( -0.000 -0.000 -9.039) 9.039 15.408 ( -0.000 -0.000 -1.566) 1.566 15.536 ( -0.000 -0.000 -15.356) 15.356 15.819 ( -0.000 -0.000 4.233) 4.233 15.968 ( -0.000 -0.000 -2.131) 2.131 16.114 ( -0.000 -0.000 -1.122) 1.122 16.457 ( -0.000 -0.000 -22.122) 22.122 16.980 ( -0.000 -0.000 13.339) 13.339 18.082 ( -0.000 -0.000 22.983) 22.983 18.123 ( 0.000 0.000 -16.720) 16.720 18.383 ( 0.000 0.000 10.852) 10.852 18.884 ( -0.000 -0.000 -1.542) 1.542 19.363 ( -0.000 -0.000 -10.766) 10.766 19.623 ( 0.000 0.000 14.090) 14.090 20.289 ( -0.000 -0.000 -4.573) 4.573 21.467 ( -0.000 -0.000 1.451) 1.451 21.676 ( -0.000 -0.000 -2.992) 2.992 22.043 ( -0.000 -0.000 5.466) 5.466 22.628 ( -0.000 -0.000 -7.208) 7.208 27.550 ( -0.000 -0.000 5.948) 5.948 27.907 ( -0.000 -0.000 8.618) 8.618 28.253 ( -0.000 -0.000 -0.881) 0.881 28.338 ( 0.000 0.000 -18.096) 18.096 28.388 ( -0.000 -0.000 -2.894) 2.894 29.025 ( -0.000 -0.000 -20.674) 20.674 29.078 ( -0.000 -0.000 12.253) 12.253 29.268 ( -0.000 -0.000 24.822) 24.822 30.158 ( -0.000 -0.000 -14.055) 14.055 30.517 ( -0.000 -0.000 0.670) 0.670 30.519 ( 0.000 0.000 12.461) 12.461 30.724 ( -0.000 -0.000 -5.568) 5.568 30.763 ( -0.000 -0.000 7.492) 7.492 30.796 ( -0.000 -0.000 0.029) 0.029 31.223 ( 0.000 0.000 -1.316) 1.316 31.247 ( -0.000 -0.000 -7.139) 7.139 32.261 ( -0.000 -0.000 12.075) 12.075 33.407 ( -0.000 -0.000 -11.294) 11.294 ======================= Grid point 182 (25/36) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.721 ( 0.000 -0.000 33.243) 33.243 1.721 ( 0.000 0.000 33.243) 33.243 2.238 ( 0.000 0.000 -15.255) 15.255 2.238 ( 0.000 0.000 -15.255) 15.255 2.248 ( 0.000 0.000 10.596) 10.596 2.376 ( 0.000 0.000 -3.400) 3.400 3.600 ( 0.000 0.000 13.887) 13.887 3.600 ( 0.000 0.000 13.887) 13.887 4.024 ( 0.000 0.000 -24.212) 24.212 4.024 ( 0.000 0.000 -24.212) 24.212 4.392 ( 0.000 0.000 67.669) 67.669 4.805 ( 0.000 0.000 44.866) 44.866 4.805 ( 0.000 0.000 44.866) 44.866 5.440 ( 0.000 0.000 24.540) 24.540 5.503 ( 0.000 0.000 -35.162) 35.162 5.638 ( 0.000 0.000 -27.134) 27.134 5.638 ( 0.000 0.000 -27.134) 27.134 6.112 ( 0.000 0.000 -33.867) 33.867 6.796 ( 0.000 0.000 1.122) 1.122 6.796 ( 0.000 0.000 1.122) 1.122 6.931 ( 0.000 0.000 -13.322) 13.322 6.931 ( 0.000 0.000 -13.322) 13.322 7.821 ( 0.000 0.000 -0.419) 0.419 7.821 ( 0.000 0.000 -0.419) 0.419 7.853 ( 0.000 0.000 -2.740) 2.740 7.853 ( 0.000 0.000 -2.740) 2.740 8.530 ( 0.000 0.000 4.598) 4.598 8.789 ( 0.000 0.000 -22.181) 22.181 10.367 ( 0.000 0.000 9.530) 9.530 10.413 ( 0.000 0.000 40.823) 40.823 10.413 ( 0.000 0.000 40.823) 40.823 10.609 ( 0.000 0.000 -12.442) 12.442 11.148 ( 0.000 -0.000 -25.254) 25.254 11.148 ( 0.000 0.000 -25.254) 25.254 11.835 ( 0.000 0.000 10.054) 10.054 11.835 ( 0.000 0.000 10.054) 10.054 12.174 ( -0.000 0.000 -21.864) 21.864 12.174 ( -0.000 0.000 -21.864) 21.864 12.426 ( 0.000 -0.000 13.262) 13.262 12.683 ( 0.000 -0.000 -10.112) 10.112 13.827 ( 0.000 0.000 3.621) 3.621 13.827 ( 0.000 -0.000 3.621) 3.621 13.886 ( 0.000 0.000 -1.381) 1.381 13.886 ( 0.000 0.000 -1.381) 1.381 14.166 ( 0.000 0.000 13.327) 13.327 14.166 ( 0.000 0.000 13.327) 13.327 14.483 ( 0.000 0.000 40.790) 40.790 14.485 ( 0.000 0.000 -16.292) 16.292 14.485 ( 0.000 0.000 -16.292) 16.292 15.274 ( 0.000 0.000 -32.075) 32.075 16.373 ( 0.000 0.000 5.457) 5.457 16.449 ( 0.000 0.000 0.288) 0.288 16.643 ( -0.000 0.000 -3.393) 3.393 16.650 ( 0.000 0.000 -2.324) 2.324 17.693 ( -0.000 0.000 29.507) 29.507 17.693 ( 0.000 0.000 29.507) 29.507 18.101 ( 0.000 0.000 1.854) 1.854 18.208 ( -0.000 0.000 -9.088) 9.088 18.282 ( 0.000 0.000 -24.953) 24.953 18.282 ( 0.000 0.000 -24.953) 24.953 20.253 ( -0.000 0.000 21.368) 21.368 20.631 ( -0.000 0.000 -14.115) 14.115 21.995 ( 0.000 0.000 7.610) 7.610 21.995 ( 0.000 0.000 7.610) 7.610 22.148 ( 0.000 0.000 -6.426) 6.426 22.148 ( 0.000 0.000 -6.426) 6.426 27.804 ( 0.000 -0.000 11.492) 11.492 27.804 ( 0.000 0.000 11.492) 11.492 28.098 ( 0.000 0.000 -16.018) 16.018 28.098 ( 0.000 0.000 -16.018) 16.018 28.367 ( 0.000 0.000 2.047) 2.047 28.409 ( 0.000 0.000 -1.728) 1.728 29.796 ( 0.000 0.000 15.995) 15.995 29.796 ( 0.000 0.000 15.995) 15.995 29.997 ( 0.000 0.000 -2.375) 2.375 29.997 ( 0.000 0.000 -2.375) 2.375 30.250 ( 0.000 0.000 -0.494) 0.494 30.250 ( 0.000 0.000 -0.494) 0.494 30.335 ( 0.000 0.000 -8.553) 8.553 30.335 ( 0.000 0.000 -8.553) 8.553 31.024 ( 0.000 -0.000 15.335) 15.335 31.400 ( 0.000 0.000 -19.344) 19.344 33.823 ( 0.000 0.000 14.781) 14.781 34.103 ( 0.000 0.000 -11.158) 11.158 ======================= Grid point 183 (26/36) ======================= q-point: ( 0.11 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.823 ( 8.009 4.624 22.796) 24.600 1.831 ( 8.712 5.030 26.005) 27.883 2.202 ( -1.898 -1.096 -12.279) 12.473 2.228 ( -0.523 -0.302 -5.006) 5.042 2.285 ( 2.918 1.685 2.289) 4.073 2.404 ( 1.301 0.751 -3.802) 4.088 3.614 ( 0.619 0.357 13.648) 13.667 3.649 ( 4.407 2.545 15.185) 16.015 3.998 ( -3.325 -1.920 -22.708) 23.031 4.050 ( 2.298 1.327 -10.269) 10.606 4.361 ( 1.437 0.829 40.356) 40.390 4.759 ( -4.422 -2.553 41.396) 41.710 4.955 ( 8.136 4.697 49.869) 50.746 5.207 ( -9.103 -5.256 -23.007) 25.294 5.437 ( -1.731 -0.999 19.631) 19.732 5.649 ( 3.775 2.179 -18.853) 19.350 5.981 ( 13.311 7.685 -33.251) 36.631 6.087 ( -1.688 -0.975 -27.937) 28.005 6.732 ( -3.451 -1.993 4.083) 5.705 6.769 ( -2.165 -1.250 4.169) 4.861 6.947 ( 0.050 0.029 -15.688) 15.688 6.968 ( 1.509 0.871 -15.012) 15.113 7.781 ( -5.411 -3.124 1.078) 6.340 7.821 ( -1.076 -0.621 -3.096) 3.336 7.875 ( 4.652 2.686 -1.349) 5.538 7.935 ( 8.001 4.619 -6.289) 11.176 8.556 ( 2.026 1.170 1.211) 2.635 8.754 ( -2.405 -1.388 -20.662) 20.847 10.062 ( -21.532 -12.431 8.554) 26.293 10.202 ( -18.443 -10.648 2.727) 21.470 10.499 ( 6.257 3.612 36.733) 37.437 10.599 ( 1.880 1.086 27.052) 27.139 11.179 ( 1.515 0.875 -22.709) 22.776 11.250 ( 6.573 3.795 -22.296) 23.553 11.806 ( -2.764 -1.596 8.279) 8.873 11.889 ( -6.121 -3.534 3.127) 7.729 11.917 ( -3.323 -1.919 2.780) 4.739 12.139 ( -2.404 -1.388 -19.440) 19.637 12.640 ( 9.764 5.637 -6.426) 12.977 12.718 ( 1.297 0.749 -9.872) 9.985 13.811 ( -1.457 -0.841 6.218) 6.442 13.848 ( 1.351 0.780 3.777) 4.086 13.923 ( 3.100 1.790 -1.742) 3.981 13.937 ( 4.009 2.315 -3.960) 6.092 14.192 ( 1.705 0.985 13.565) 13.707 14.205 ( 3.607 2.083 14.613) 15.195 14.507 ( 1.652 0.954 -15.852) 15.967 14.544 ( 5.814 3.357 -13.306) 14.904 14.631 ( 11.986 6.920 32.528) 35.350 15.291 ( 1.594 0.920 -22.689) 22.763 16.324 ( -9.270 -5.352 7.199) 12.900 16.331 ( -3.805 -2.197 5.061) 6.702 16.549 ( -7.318 -4.225 -1.942) 8.671 16.565 ( -5.835 -3.369 -5.601) 8.762 17.547 ( -6.988 -4.034 8.196) 11.501 17.672 ( -16.384 -9.459 0.341) 18.922 17.869 ( 9.089 5.247 19.000) 21.706 18.361 ( 6.377 3.682 -22.161) 23.353 18.449 ( 13.893 8.021 1.027) 16.075 18.649 ( 16.230 9.370 -14.959) 23.979 20.097 ( -10.932 -6.312 21.552) 24.977 20.459 ( -13.557 -7.827 -12.493) 20.028 21.976 ( -2.739 -1.581 6.714) 7.422 22.063 ( 4.634 2.676 8.508) 10.051 22.128 ( -1.691 -0.977 -3.421) 3.939 22.358 ( 14.392 8.309 -16.259) 23.249 27.823 ( 1.425 0.823 8.977) 9.127 27.835 ( 2.405 1.388 12.162) 12.475 28.088 ( -0.768 -0.444 -14.863) 14.889 28.154 ( 4.420 2.552 -17.378) 18.112 28.355 ( -0.998 -0.576 1.970) 2.282 28.398 ( -0.851 -0.491 -1.874) 2.116 29.749 ( -4.121 -2.380 16.689) 17.355 29.806 ( 0.483 0.279 16.764) 16.773 29.988 ( -0.631 -0.365 -3.852) 3.920 30.039 ( 3.617 2.088 -3.245) 5.289 30.281 ( 2.430 1.403 -2.114) 3.513 30.299 ( 0.825 0.476 -3.096) 3.240 30.354 ( 4.974 2.872 -4.576) 7.343 30.379 ( 4.040 2.333 -6.417) 7.934 31.071 ( 3.549 2.049 13.782) 14.379 31.408 ( 0.466 0.269 -17.232) 17.241 33.608 ( -16.220 -9.365 21.051) 28.176 33.970 ( -10.860 -6.270 -13.521) 18.441 ======================= Grid point 184 (27/36) ======================= q-point: ( 0.22 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.941 ( -1.052 -0.607 13.231) 13.286 2.048 ( 8.618 4.976 11.462) 15.179 2.170 ( -1.540 -0.889 -8.429) 8.615 2.232 ( 0.358 0.207 -5.207) 5.223 2.435 ( 12.383 7.149 0.286) 14.301 2.436 ( 2.815 1.625 0.193) 3.256 3.614 ( -0.223 -0.129 9.809) 9.812 3.761 ( -1.549 -0.895 8.098) 8.293 3.871 ( -0.487 -0.281 -3.250) 3.298 4.153 ( 7.267 4.196 4.788) 9.661 4.481 ( 7.419 4.283 11.211) 14.109 4.656 ( -3.201 -1.848 35.645) 35.836 5.086 ( 3.190 1.842 45.477) 45.626 5.163 ( 3.466 2.001 -15.796) 16.295 5.360 ( -2.339 -1.350 7.054) 7.554 5.838 ( 9.896 5.714 -0.195) 11.429 5.961 ( -7.996 -4.617 -14.602) 17.277 6.195 ( 4.256 2.457 -26.523) 26.975 6.684 ( -5.982 -3.454 -1.487) 7.065 6.690 ( -0.899 -0.519 -7.134) 7.209 6.897 ( -4.050 -2.338 -6.904) 8.339 6.983 ( 0.618 0.357 -10.536) 10.560 7.634 ( -6.750 -3.897 5.811) 9.722 7.783 ( -2.208 -1.275 -8.047) 8.441 8.041 ( 9.238 5.334 -2.532) 10.963 8.163 ( 9.925 5.730 -13.654) 17.826 8.623 ( 4.340 2.506 -1.935) 5.372 8.733 ( 2.046 1.181 -16.159) 16.330 9.541 ( -22.174 -12.802 6.183) 26.340 9.708 ( -22.545 -13.016 -8.781) 27.474 10.673 ( 8.548 4.935 30.617) 32.168 10.684 ( 4.895 2.826 38.489) 38.902 11.169 ( -3.185 -1.839 -8.703) 9.448 11.401 ( 6.639 3.833 -18.072) 19.631 11.602 ( -10.451 -6.034 12.789) 17.584 11.702 ( -6.223 -3.593 2.123) 7.493 12.047 ( 6.118 3.532 -11.520) 13.513 12.096 ( -1.217 -0.702 -15.819) 15.881 12.682 ( -4.542 -2.622 -4.589) 6.969 12.783 ( 3.069 1.772 -12.775) 13.257 13.765 ( -2.295 -1.325 8.651) 9.048 13.873 ( 0.737 0.425 2.090) 2.256 14.006 ( 3.147 1.817 -0.006) 3.634 14.017 ( 2.089 1.206 -4.120) 4.774 14.223 ( 0.995 0.575 12.439) 12.492 14.358 ( 9.659 5.577 13.029) 17.151 14.537 ( 0.924 0.534 -13.533) 13.575 14.717 ( 8.908 5.143 -16.023) 19.040 14.990 ( 17.694 10.216 22.853) 30.655 15.344 ( 2.834 1.636 -5.098) 6.058 16.119 ( -7.696 -4.443 5.453) 10.426 16.201 ( -7.149 -4.127 4.457) 9.381 16.380 ( -6.873 -3.968 -6.416) 10.205 16.407 ( -7.612 -4.395 -6.530) 10.950 17.361 ( -8.573 -4.950 3.619) 10.540 17.454 ( -1.441 -0.832 -3.738) 4.092 18.157 ( 13.201 7.622 16.818) 22.698 18.516 ( 6.168 3.561 -15.280) 16.858 18.725 ( 10.152 5.861 2.446) 11.975 18.925 ( 7.880 4.550 -14.396) 17.031 19.857 ( -8.833 -5.100 16.269) 19.202 20.113 ( -14.694 -8.484 -7.136) 18.407 21.868 ( -6.740 -3.891 5.712) 9.654 21.976 ( -9.230 -5.329 -3.586) 11.245 22.238 ( 7.426 4.288 14.078) 16.484 22.628 ( 8.170 4.717 -22.092) 24.022 27.859 ( 1.649 0.952 4.182) 4.595 27.886 ( 1.241 0.717 10.572) 10.668 28.081 ( 0.721 0.416 -8.375) 8.416 28.266 ( 4.555 2.630 -17.373) 18.151 28.329 ( -1.079 -0.623 1.334) 1.825 28.380 ( -0.295 -0.170 -3.568) 3.584 29.631 ( -5.598 -3.232 17.784) 18.922 29.796 ( -1.676 -0.968 15.673) 15.792 29.972 ( -0.606 -0.350 -4.698) 4.750 30.135 ( 4.254 2.456 -7.424) 8.902 30.296 ( 0.130 0.075 -2.232) 2.237 30.344 ( 2.754 1.590 -5.295) 6.177 30.524 ( 8.478 4.895 -0.755) 9.818 30.543 ( 10.064 5.811 -1.090) 11.672 31.151 ( 2.807 1.620 10.796) 11.272 31.408 ( -0.806 -0.465 -12.671) 12.706 33.220 ( -15.894 -9.176 24.607) 30.697 33.667 ( -14.472 -8.356 -17.137) 23.936 ======================= Grid point 185 (28/36) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.819 ( -7.390 -4.267 15.379) 17.587 2.062 ( -5.635 -3.254 -7.210) 9.712 2.218 ( 4.535 2.618 0.047) 5.236 2.226 ( -0.711 -0.410 0.575) 1.002 2.570 ( 8.061 4.654 7.595) 12.013 2.747 ( 11.525 6.654 -8.590) 15.840 3.551 ( -9.302 -5.370 6.751) 12.686 3.640 ( 3.057 1.765 3.426) 4.919 4.058 ( 10.024 5.787 18.647) 21.948 4.393 ( 13.922 8.038 1.336) 16.131 4.602 ( -2.263 -1.306 38.247) 38.336 4.638 ( 5.970 3.447 14.127) 15.719 5.063 ( -3.912 -2.258 25.180) 25.582 5.302 ( 7.839 4.526 -20.312) 22.238 5.439 ( 7.606 4.391 11.821) 14.726 5.720 ( -11.826 -6.828 -2.523) 13.887 5.939 ( -4.375 -2.526 -8.142) 9.582 6.243 ( -0.247 -0.142 -28.595) 28.597 6.524 ( -5.145 -2.970 -6.535) 8.832 6.648 ( -1.787 -1.032 -14.675) 14.820 6.798 ( -4.494 -2.595 7.861) 9.419 7.033 ( 3.647 2.106 -10.751) 11.547 7.511 ( -3.354 -1.936 8.348) 9.202 7.717 ( -3.798 -2.193 -9.416) 10.387 8.239 ( 6.998 4.040 -4.576) 9.286 8.290 ( 0.966 0.558 -14.406) 14.449 8.773 ( 8.454 4.881 0.008) 9.762 8.858 ( 5.247 3.029 -9.756) 11.484 9.144 ( -9.319 -5.380 3.955) 11.464 9.252 ( -16.096 -9.293 -7.879) 20.187 10.790 ( 3.245 1.874 37.233) 37.421 10.874 ( 8.981 5.185 18.866) 21.529 11.027 ( -7.690 -4.440 15.071) 17.492 11.448 ( -3.544 -2.046 6.084) 7.333 11.502 ( -4.531 -2.616 -7.009) 8.746 11.591 ( 3.468 2.002 -9.549) 10.354 12.074 ( -1.128 -0.651 -16.015) 16.068 12.164 ( 4.110 2.373 -19.240) 19.817 12.535 ( -7.553 -4.361 4.744) 9.928 12.801 ( -1.043 -0.602 -16.545) 16.588 13.719 ( -1.521 -0.878 9.958) 10.112 13.884 ( 0.384 0.222 -1.458) 1.524 14.033 ( -0.689 -0.398 6.039) 6.091 14.040 ( 0.421 0.243 0.466) 0.673 14.248 ( 1.249 0.721 4.969) 5.174 14.459 ( -1.651 -0.953 -10.334) 10.508 14.684 ( 11.854 6.844 7.128) 15.432 14.924 ( 8.551 4.937 -11.739) 15.339 15.355 ( 13.042 7.530 8.207) 17.150 15.400 ( 1.668 0.963 6.586) 6.862 15.983 ( -4.563 -2.634 -0.580) 5.301 16.035 ( -6.793 -3.922 1.219) 7.938 16.247 ( -5.786 -3.341 -4.356) 7.976 16.255 ( -3.767 -2.175 -9.401) 10.358 17.286 ( 1.045 0.604 10.195) 10.266 17.459 ( 1.362 0.786 -4.650) 4.909 18.388 ( 5.463 3.154 11.954) 13.516 18.610 ( 2.045 1.181 -9.357) 9.651 18.910 ( 5.854 3.380 1.034) 6.839 19.027 ( 2.427 1.401 -10.302) 10.677 19.733 ( -1.794 -1.036 9.500) 9.723 19.876 ( -5.257 -3.035 -3.187) 6.855 21.685 ( -8.652 -4.995 2.328) 10.258 21.717 ( -12.455 -7.191 -0.328) 14.386 22.389 ( 5.399 3.117 13.590) 14.952 22.740 ( 2.413 1.393 -18.570) 18.778 27.881 ( -1.174 -0.678 5.471) 5.636 27.894 ( 1.265 0.730 -0.329) 1.497 28.126 ( 2.737 1.580 3.045) 4.389 28.309 ( -0.663 -0.383 -0.141) 0.778 28.317 ( 0.080 0.046 -5.449) 5.449 28.419 ( 3.429 1.980 -15.661) 16.154 29.515 ( -4.297 -2.481 17.744) 18.425 29.732 ( -3.419 -1.974 10.500) 11.217 29.967 ( 0.104 0.060 0.215) 0.247 30.219 ( 3.075 1.775 -11.167) 11.718 30.308 ( 0.728 0.421 0.042) 0.842 30.397 ( 1.773 1.024 -7.533) 7.807 30.740 ( 9.843 5.683 2.963) 11.746 30.784 ( 10.711 6.184 -0.184) 12.370 31.178 ( -0.734 -0.424 8.363) 8.406 31.360 ( -3.572 -2.062 -7.985) 8.987 32.925 ( -9.869 -5.698 21.370) 24.219 33.364 ( -11.236 -6.487 -18.606) 22.683 ======================= Grid point 186 (29/36) ======================= q-point: ( 0.44 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( -3.715 -2.145 17.223) 17.749 1.945 ( -3.323 -1.919 -8.131) 8.991 2.211 ( -0.426 -0.246 4.559) 4.585 2.286 ( 1.469 0.848 -2.552) 3.064 2.729 ( 4.376 2.526 7.393) 8.955 2.901 ( 2.664 1.538 -8.597) 9.131 3.412 ( -2.852 -1.646 22.697) 22.935 3.722 ( 2.669 1.541 1.857) 3.598 4.242 ( 5.045 2.913 23.047) 23.772 4.544 ( -2.304 -1.330 43.027) 43.109 4.669 ( 4.555 2.630 -13.601) 14.582 4.829 ( 11.199 6.466 33.612) 36.014 5.024 ( 5.405 3.121 14.564) 15.845 5.437 ( -14.982 -8.650 6.988) 18.658 5.455 ( 1.888 1.090 -17.570) 17.705 5.516 ( -2.337 -1.349 -11.117) 11.440 5.780 ( -0.507 -0.293 -28.128) 28.134 6.180 ( -3.527 -2.036 -36.464) 36.690 6.488 ( -0.023 -0.013 4.061) 4.061 6.655 ( 1.406 0.812 -8.200) 8.359 6.705 ( -2.805 -1.620 14.526) 14.883 7.119 ( 2.996 1.730 -20.171) 20.466 7.482 ( 0.014 0.008 7.957) 7.957 7.620 ( -3.614 -2.087 -1.501) 4.435 8.264 ( -1.639 -0.946 -13.112) 13.248 8.340 ( 2.066 1.193 -10.282) 10.555 8.820 ( -3.036 -1.753 -3.443) 4.913 8.867 ( -2.262 -1.306 -7.659) 8.092 9.090 ( 2.154 1.243 7.469) 7.872 9.177 ( 4.367 2.522 1.459) 5.250 10.753 ( -4.211 -2.431 29.742) 30.137 10.956 ( 0.723 0.418 33.323) 33.334 11.079 ( 8.642 4.989 6.937) 12.153 11.321 ( -8.386 -4.842 -7.462) 12.225 11.403 ( -0.889 -0.513 2.713) 2.900 11.729 ( 5.142 2.969 -9.557) 11.251 12.032 ( -2.220 -1.281 -17.929) 18.111 12.233 ( 1.759 1.016 -21.601) 21.696 12.388 ( -4.068 -2.349 13.139) 13.954 12.763 ( -1.484 -0.857 -18.640) 18.719 13.699 ( -0.341 -0.197 11.226) 11.233 13.894 ( 0.396 0.229 -3.905) 3.931 14.003 ( -1.140 -0.658 9.185) 9.278 14.044 ( 0.008 0.005 2.744) 2.744 14.271 ( 0.598 0.346 -0.235) 0.730 14.413 ( -1.464 -0.845 -12.039) 12.158 14.909 ( 6.058 3.497 7.043) 9.926 15.072 ( 3.763 2.173 -6.982) 8.224 15.417 ( 0.106 0.061 9.975) 9.976 15.548 ( 3.872 2.235 -1.288) 4.652 15.901 ( -2.359 -1.362 -2.188) 3.494 15.923 ( -2.593 -1.497 -1.447) 3.326 16.164 ( -1.592 -0.919 -1.731) 2.525 16.209 ( -0.700 -0.404 -9.786) 9.819 17.346 ( 2.557 1.476 9.894) 10.325 17.490 ( 0.929 0.536 -2.911) 3.103 18.402 ( -1.877 -1.083 13.194) 13.371 18.626 ( -0.045 -0.026 -9.276) 9.277 18.990 ( 1.484 0.857 2.383) 2.935 19.083 ( 2.001 1.155 -7.330) 7.685 19.746 ( 1.447 0.836 6.221) 6.442 19.843 ( 0.642 0.371 -2.596) 2.700 21.480 ( -6.502 -3.754 2.164) 7.814 21.522 ( -4.445 -2.566 -1.542) 5.359 22.472 ( 1.874 1.082 12.366) 12.554 22.767 ( 0.393 0.227 -14.691) 14.698 27.856 ( -0.687 -0.397 4.689) 4.756 27.914 ( 0.469 0.271 -3.095) 3.142 28.177 ( 1.308 0.755 8.948) 9.075 28.300 ( -0.184 -0.106 -1.981) 1.992 28.311 ( -0.228 -0.132 -2.314) 2.329 28.484 ( 1.714 0.989 -18.599) 18.704 29.446 ( -1.615 -0.933 17.088) 17.190 29.668 ( -1.723 -0.995 8.002) 8.245 29.971 ( 0.151 0.087 3.713) 3.717 30.270 ( 1.194 0.689 -12.868) 12.942 30.321 ( 0.325 0.187 0.746) 0.835 30.423 ( 0.539 0.311 -8.794) 8.816 30.946 ( 7.633 4.407 4.585) 9.935 31.011 ( 8.380 4.838 -0.819) 9.711 31.117 ( -4.268 -2.464 6.982) 8.546 31.247 ( -5.736 -3.312 -4.137) 7.809 32.775 ( -3.295 -1.903 17.995) 18.393 33.185 ( -4.163 -2.403 -18.643) 19.253 ======================= Grid point 192 (30/36) ======================= q-point: ( 0.11 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.905 ( 1.468 2.542 14.486) 14.781 2.029 ( 6.339 10.979 14.234) 19.061 2.161 ( -1.055 -1.827 -8.839) 9.087 2.257 ( 0.852 1.476 -5.221) 5.492 2.360 ( 5.071 8.783 2.223) 10.383 2.416 ( 0.394 0.682 -1.542) 1.732 3.598 ( -1.217 -2.107 12.082) 12.324 3.772 ( 5.590 9.681 15.937) 19.467 3.891 ( -4.576 -7.926 -16.400) 18.780 4.154 ( 4.038 6.994 -5.051) 9.525 4.361 ( 0.777 1.346 27.289) 27.334 4.739 ( -0.804 -1.393 37.104) 37.139 5.038 ( 1.388 2.403 -1.681) 3.245 5.080 ( -0.487 -0.844 34.891) 34.905 5.529 ( -0.839 -1.454 -8.311) 8.479 5.651 ( 4.854 8.407 10.124) 14.026 6.022 ( -1.979 -3.428 -24.240) 24.561 6.213 ( 5.475 9.483 -26.037) 28.246 6.637 ( -1.946 -3.370 3.170) 5.019 6.798 ( -0.721 -1.249 3.285) 3.588 6.870 ( -2.912 -5.044 -16.846) 17.825 6.989 ( -0.333 -0.578 -13.009) 13.026 7.672 ( -4.236 -7.336 4.659) 9.668 7.795 ( -0.965 -1.671 -7.162) 7.418 7.980 ( 4.355 7.543 -1.721) 8.878 8.103 ( 6.414 11.110 -11.845) 17.461 8.597 ( 1.757 3.043 -1.487) 3.815 8.724 ( -0.271 -0.470 -17.643) 17.651 9.682 ( -13.123 -22.729 6.555) 27.052 9.847 ( -13.084 -22.661 -7.552) 27.235 10.619 ( 3.969 6.875 33.726) 34.648 10.665 ( 3.761 6.514 36.725) 37.487 11.174 ( -0.918 -1.590 -13.380) 13.505 11.357 ( 2.821 4.886 -20.255) 21.026 11.668 ( -6.970 -12.073 11.932) 18.350 11.740 ( -2.988 -5.175 5.052) 7.825 11.989 ( 1.741 3.015 -6.644) 7.501 12.110 ( 0.423 0.732 -19.284) 19.303 12.719 ( -0.980 -1.697 -5.990) 6.303 12.781 ( 3.783 6.553 -11.470) 13.741 13.790 ( -0.789 -1.366 9.056) 9.192 13.890 ( 1.455 2.520 5.276) 6.025 13.962 ( 1.064 1.844 -4.687) 5.148 13.997 ( 2.379 4.121 -5.914) 7.591 14.208 ( 0.542 0.938 14.867) 14.907 14.290 ( 3.464 6.001 15.575) 17.047 14.546 ( 1.166 2.020 -15.312) 15.489 14.648 ( 3.943 6.829 -16.994) 18.734 14.888 ( 10.273 17.794 26.668) 33.666 15.326 ( 1.438 2.491 -9.198) 9.637 16.157 ( -5.500 -9.525 7.023) 13.050 16.252 ( -3.453 -5.981 3.946) 7.954 16.411 ( -5.051 -8.749 -4.496) 11.057 16.467 ( -3.477 -6.023 -6.445) 9.482 17.417 ( -6.904 -11.959 1.407) 13.880 17.458 ( -1.972 -3.416 -1.741) 4.312 18.094 ( 8.766 15.183 17.839) 25.012 18.490 ( 4.790 8.297 -17.498) 19.949 18.649 ( 5.799 10.045 3.110) 12.009 18.864 ( 5.433 9.410 -14.813) 18.371 19.914 ( -5.839 -10.113 18.111) 21.549 20.205 ( -9.089 -15.742 -8.747) 20.173 21.930 ( -2.241 -3.881 6.165) 7.621 22.057 ( -2.965 -5.135 -5.365) 7.996 22.160 ( 2.870 4.970 14.957) 16.020 22.552 ( 4.963 8.596 -22.116) 24.241 27.836 ( 0.302 0.523 7.078) 7.103 27.892 ( 2.055 3.559 10.740) 11.499 28.069 ( -0.551 -0.954 -11.557) 11.609 28.241 ( 3.080 5.335 -18.047) 19.069 28.336 ( -0.659 -1.141 1.537) 2.024 28.383 ( -0.410 -0.710 -2.613) 2.738 29.660 ( -3.329 -5.766 17.852) 19.053 29.819 ( 0.108 0.188 17.513) 17.515 29.963 ( -0.991 -1.716 -6.981) 7.257 30.113 ( 2.727 4.724 -6.203) 8.260 30.301 ( 0.324 0.561 -2.008) 2.110 30.343 ( 2.430 4.208 -4.181) 6.410 30.466 ( 3.928 6.803 -2.393) 8.212 30.475 ( 4.805 8.322 -2.129) 9.843 31.132 ( 1.909 3.306 11.631) 12.242 31.411 ( -0.143 -0.247 -14.039) 14.041 33.320 ( -9.892 -17.133 24.650) 31.607 33.754 ( -8.277 -14.337 -16.341) 23.262 ======================= Grid point 193 (31/36) ======================= q-point: ( 0.22 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.24e-05 6.24e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.861 ( -3.913 -6.084 14.368) 16.086 2.109 ( -2.333 -3.546 -8.627) 9.614 2.180 ( 1.632 5.004 3.510) 6.326 2.268 ( -0.876 1.726 -2.456) 3.127 2.499 ( 6.132 5.864 6.455) 10.661 2.636 ( 11.154 12.155 -5.888) 17.517 3.546 ( -0.665 -4.955 7.798) 9.263 3.699 ( -5.844 -4.686 -5.564) 9.332 4.021 ( 5.978 14.952 14.391) 21.596 4.310 ( 6.672 9.712 8.892) 14.762 4.463 ( 9.149 -2.106 18.584) 20.821 4.678 ( -4.068 -0.824 31.629) 31.901 4.986 ( 1.170 -8.617 8.121) 11.899 5.260 ( 7.300 10.521 13.737) 18.780 5.464 ( -1.825 4.208 -8.382) 9.555 5.806 ( -1.512 -1.662 6.619) 6.990 5.980 ( 0.488 4.374 -2.691) 5.159 6.303 ( -2.493 4.605 -24.333) 24.890 6.577 ( -7.715 -5.007 -11.410) 14.655 6.679 ( -0.387 -4.490 -6.108) 7.591 6.809 ( -1.167 -2.754 -3.977) 4.976 6.976 ( 1.345 -1.929 -8.315) 8.641 7.520 ( -4.126 -7.446 5.789) 10.294 7.753 ( -2.259 -2.018 -13.902) 14.228 8.155 ( 6.780 5.922 -1.046) 9.063 8.292 ( 3.758 6.611 -12.594) 14.712 8.658 ( 3.281 -1.309 -0.506) 3.568 8.790 ( 6.064 4.712 -12.358) 14.550 9.276 ( -12.316 -10.864 3.048) 16.704 9.404 ( -14.034 -15.733 -8.334) 22.671 10.740 ( 4.519 4.136 33.738) 34.289 10.843 ( 5.346 10.079 29.017) 31.180 11.086 ( -5.107 -6.338 4.440) 9.272 11.373 ( 0.587 -7.025 4.819) 8.540 11.564 ( 0.469 3.298 -10.426) 10.945 11.606 ( -5.272 -5.860 -3.150) 8.489 11.977 ( 0.928 -5.970 -7.181) 9.384 12.201 ( 2.890 6.841 -24.056) 25.176 12.635 ( -6.114 -2.355 1.908) 6.824 12.860 ( -1.116 4.672 -15.426) 16.156 13.754 ( -2.262 -0.141 10.703) 10.940 13.916 ( -1.354 2.892 3.789) 4.955 13.993 ( 1.691 -0.949 -2.761) 3.375 14.084 ( 1.305 4.100 -2.983) 5.236 14.220 ( 0.368 1.080 11.147) 11.205 14.471 ( 10.735 4.346 12.938) 17.364 14.548 ( -1.712 1.094 -13.646) 13.796 14.812 ( 8.634 3.881 -15.359) 18.042 15.247 ( 11.015 13.826 13.406) 22.185 15.374 ( 1.753 0.771 4.721) 5.095 15.997 ( -3.666 -6.419 1.406) 7.525 16.110 ( -5.569 -5.668 -0.564) 7.966 16.241 ( -4.574 -7.602 -4.186) 9.810 16.340 ( -5.123 -4.111 -8.049) 10.389 17.275 ( -0.960 -2.507 9.086) 9.474 17.443 ( 1.396 0.823 -4.863) 5.126 18.381 ( 5.910 13.212 13.045) 19.485 18.640 ( 1.862 8.523 -9.531) 12.921 18.815 ( 6.336 2.397 -0.050) 6.774 18.970 ( 2.791 -1.366 -12.215) 12.604 19.765 ( -2.946 -2.558 11.382) 12.032 19.937 ( -6.593 -7.253 -3.846) 10.529 21.804 ( -8.231 -3.229 4.278) 9.822 21.879 ( -11.197 -5.128 -1.775) 12.442 22.277 ( 7.061 -0.024 14.138) 15.803 22.659 ( 4.156 -1.879 -20.574) 21.073 27.837 ( 0.514 -2.056 5.722) 6.102 27.942 ( -0.570 3.263 1.729) 3.736 28.080 ( 2.776 0.202 0.218) 2.792 28.306 ( -0.171 -0.499 -1.871) 1.944 28.325 ( 0.097 0.788 -5.940) 5.992 28.399 ( 2.136 3.074 -12.925) 13.456 29.546 ( -3.523 -4.716 18.381) 19.301 29.789 ( -3.507 -0.288 13.294) 13.752 29.938 ( 0.851 -2.603 -4.874) 5.591 30.201 ( 2.382 3.337 -12.452) 13.110 30.331 ( 0.226 4.559 2.063) 5.009 30.428 ( 0.833 6.160 -4.264) 7.538 30.626 ( 7.911 5.443 1.416) 9.706 30.677 ( 9.014 7.158 -1.227) 11.576 31.174 ( 0.499 0.142 9.278) 9.293 31.386 ( -1.862 -1.950 -10.015) 10.371 33.007 ( -9.243 -11.441 23.237) 27.500 33.460 ( -9.844 -11.635 -18.427) 23.913 ======================= Grid point 194 (32/36) ======================= q-point: ( 0.33 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.24e-05 6.24e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( -4.714 -5.353 16.846) 18.294 2.003 ( -4.788 -2.939 -10.261) 11.698 2.207 ( -0.072 0.698 4.412) 4.468 2.307 ( 0.402 4.042 -2.675) 4.863 2.668 ( 5.832 4.542 8.360) 11.160 2.853 ( 4.570 2.693 -8.186) 9.754 3.473 ( -2.739 0.284 14.529) 14.788 3.700 ( 3.250 4.141 4.730) 7.077 4.200 ( 2.333 6.750 13.458) 15.235 4.508 ( 3.492 -1.403 22.609) 22.920 4.602 ( 0.097 -4.073 13.863) 14.449 4.676 ( 16.289 8.189 21.306) 28.042 4.926 ( 2.483 -6.138 15.499) 16.854 5.432 ( 3.103 6.378 -12.334) 14.228 5.582 ( -0.094 7.106 5.025) 8.704 5.668 ( -7.323 3.278 -4.607) 9.252 5.902 ( -14.191 -0.127 -13.121) 19.328 6.235 ( -5.964 -2.630 -28.754) 29.484 6.456 ( 2.388 -1.959 0.026) 3.089 6.640 ( -1.644 -2.971 1.260) 3.622 6.776 ( -3.055 2.722 -3.037) 5.095 7.041 ( 7.218 -0.241 -14.966) 16.618 7.409 ( 0.241 -8.100 6.760) 10.553 7.672 ( -3.676 -3.491 -13.833) 14.733 8.250 ( 0.095 -0.893 -3.154) 3.280 8.371 ( 0.139 5.690 -9.461) 11.041 8.664 ( 5.298 -10.751 2.136) 12.174 8.892 ( 0.022 -8.797 -11.382) 14.385 9.091 ( -1.879 5.518 -0.661) 5.866 9.213 ( -0.931 3.860 -0.144) 3.973 10.817 ( -3.158 0.196 29.907) 30.074 10.906 ( 1.206 -2.990 22.921) 23.147 11.064 ( 3.693 9.950 16.986) 20.029 11.324 ( 1.448 -6.745 4.651) 8.320 11.434 ( -6.616 -4.529 -4.439) 9.164 11.667 ( 4.723 2.836 -17.415) 18.265 11.937 ( 2.638 -7.826 -4.603) 9.455 12.292 ( -0.038 5.255 -23.348) 23.932 12.498 ( -7.548 1.179 5.606) 9.476 12.846 ( -4.816 4.005 -18.440) 19.475 13.721 ( -1.640 0.541 12.101) 12.223 13.918 ( -1.149 2.386 0.735) 2.748 13.996 ( 0.882 -2.553 3.038) 4.066 14.097 ( -3.894 5.206 2.856) 7.100 14.260 ( 1.661 1.701 1.456) 2.788 14.474 ( -4.784 1.762 -11.919) 12.964 14.748 ( 13.677 1.034 9.115) 16.468 14.989 ( 8.052 1.247 -10.138) 13.007 15.381 ( 1.279 -3.244 8.654) 9.330 15.482 ( 5.257 2.755 1.482) 6.117 15.896 ( -1.988 -3.758 -0.512) 4.282 15.993 ( -4.045 -1.157 -2.904) 5.112 16.128 ( -0.176 -5.500 -3.321) 6.427 16.231 ( -3.092 -3.243 -7.935) 9.113 17.299 ( 2.985 0.728 12.423) 12.797 17.504 ( 1.821 4.767 -5.495) 7.499 18.481 ( -4.645 5.064 11.897) 13.738 18.683 ( -3.524 4.160 -6.067) 8.157 18.920 ( 5.722 -1.825 -0.788) 6.057 19.007 ( 5.114 -2.612 -6.969) 9.031 19.770 ( 0.587 5.115 5.868) 7.806 19.865 ( -0.501 3.024 -2.057) 3.692 21.608 ( -10.700 -3.000 0.840) 11.144 21.629 ( -10.600 -2.250 0.537) 10.849 22.377 ( 6.485 -3.921 12.186) 14.350 22.682 ( 4.255 -6.845 -15.646) 17.600 27.817 ( 0.718 -3.550 6.097) 7.092 27.952 ( -1.278 2.700 -5.206) 6.002 28.143 ( 3.083 0.561 8.887) 9.424 28.290 ( -0.207 -1.151 0.161) 1.180 28.322 ( -0.444 0.123 -3.177) 3.210 28.478 ( 1.932 3.594 -18.888) 19.324 29.459 ( -2.086 -2.810 17.728) 18.071 29.718 ( -4.001 0.285 7.767) 8.742 29.936 ( 1.784 -2.809 0.999) 3.474 30.254 ( 1.320 1.212 -15.183) 15.288 30.384 ( -1.679 7.738 2.143) 8.203 30.481 ( -2.156 6.957 -4.370) 8.494 30.828 ( 9.945 3.373 4.276) 11.339 30.903 ( 9.706 5.432 -1.479) 11.220 31.142 ( -2.395 -3.479 7.759) 8.834 31.303 ( -4.553 -3.720 -6.554) 8.805 32.798 ( -4.500 -6.786 19.866) 21.470 33.227 ( -5.944 -6.857 -18.904) 20.970 ======================= Grid point 195 (33/36) ======================= q-point: ( 0.44 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( 0.748 -1.295 17.962) 18.024 1.940 ( -0.420 0.727 -10.476) 10.510 2.211 ( -0.395 0.684 6.538) 6.586 2.330 ( -1.731 2.999 -4.393) 5.594 2.746 ( 0.513 -0.888 5.908) 5.996 2.889 ( 1.408 -2.439 -7.444) 7.959 3.468 ( -4.061 7.035 26.383) 27.605 3.761 ( -1.470 2.546 5.582) 6.309 4.251 ( 0.946 -1.639 20.139) 20.228 4.511 ( 1.228 -2.126 37.290) 37.371 4.575 ( 5.121 -8.870 -0.429) 10.252 4.832 ( 3.039 -5.265 19.900) 20.808 5.198 ( 2.548 -4.413 -8.932) 10.283 5.250 ( -6.211 10.757 22.056) 25.313 5.565 ( -4.285 7.422 -11.189) 14.094 5.637 ( -5.066 8.775 -15.177) 18.248 5.833 ( -3.000 5.195 -22.793) 23.569 6.140 ( 0.879 -1.523 -28.919) 28.972 6.493 ( -0.637 1.104 6.025) 6.159 6.590 ( 3.167 -5.485 10.857) 12.569 6.771 ( -3.057 5.295 -6.533) 8.948 7.129 ( 0.316 -0.548 -24.262) 24.271 7.365 ( 4.916 -8.514 9.678) 13.796 7.607 ( 1.115 -1.931 -8.640) 8.923 8.223 ( 0.846 -1.466 -3.618) 3.994 8.405 ( -2.250 3.897 -11.639) 12.479 8.670 ( 5.876 -10.178 1.848) 11.897 8.782 ( 3.378 -5.851 -10.210) 12.243 9.159 ( -1.519 2.631 5.062) 5.903 9.254 ( -2.477 4.290 -1.360) 5.136 10.742 ( -0.658 1.140 29.081) 29.111 10.939 ( 0.927 -1.605 30.135) 30.192 11.212 ( -3.222 5.581 14.527) 15.892 11.244 ( 0.597 -1.035 -9.440) 9.515 11.352 ( 1.838 -3.184 1.154) 3.853 11.733 ( 1.672 -2.897 -19.427) 19.713 11.920 ( 3.948 -6.838 -0.855) 7.942 12.298 ( -2.475 4.286 -10.915) 11.985 12.449 ( -3.360 5.820 -3.905) 7.772 12.814 ( -3.101 5.371 -19.800) 20.748 13.711 ( -0.516 0.894 13.098) 13.138 13.922 ( -1.069 1.851 0.386) 2.172 13.988 ( 1.209 -2.094 3.920) 4.606 14.086 ( -3.404 5.895 3.108) 7.484 14.284 ( -0.675 1.170 -1.003) 1.683 14.437 ( -1.914 3.314 -11.633) 12.246 14.890 ( 2.562 -4.438 8.371) 9.815 15.072 ( 1.409 -2.440 -6.094) 6.713 15.368 ( 2.808 -4.863 7.277) 9.192 15.519 ( 2.881 -4.990 -3.810) 6.908 15.870 ( 0.115 -0.199 0.939) 0.966 15.942 ( -1.269 2.198 -3.549) 4.363 16.120 ( 1.992 -3.450 -1.815) 4.378 16.179 ( 1.338 -2.317 -8.961) 9.352 17.336 ( 0.852 -1.476 12.528) 12.644 17.556 ( -2.914 5.048 -6.996) 9.106 18.434 ( -2.363 4.093 15.364) 16.075 18.667 ( -1.764 3.056 -7.133) 7.958 18.957 ( 2.401 -4.158 1.712) 5.097 19.052 ( 1.718 -2.975 -7.431) 8.187 19.812 ( -2.451 4.246 5.185) 7.136 19.898 ( -3.274 5.671 -2.410) 6.978 21.476 ( -1.701 2.947 2.287) 4.100 21.524 ( -1.488 2.577 -1.986) 3.578 22.414 ( 3.729 -6.458 11.335) 13.568 22.683 ( 4.610 -7.985 -13.383) 16.251 27.804 ( 1.870 -3.239 6.618) 7.602 27.955 ( -1.341 2.322 -6.692) 7.210 28.175 ( 0.433 -0.751 11.177) 11.211 28.282 ( 0.552 -0.956 -0.275) 1.137 28.319 ( -0.190 0.328 -2.909) 2.934 28.515 ( -1.019 1.766 -19.560) 19.665 29.426 ( 0.513 -0.888 17.238) 17.269 29.681 ( -1.263 2.187 6.458) 6.935 29.938 ( 1.750 -3.031 2.876) 4.530 30.271 ( 0.002 -0.004 -15.348) 15.348 30.411 ( -4.461 7.727 1.504) 9.048 30.496 ( -3.797 6.577 -4.752) 8.959 30.986 ( 0.999 -1.730 4.597) 5.013 31.044 ( 1.571 -2.722 5.728) 6.533 31.067 ( 0.546 -0.946 0.022) 1.092 31.199 ( 0.310 -0.537 -4.727) 4.768 32.725 ( 1.677 -2.904 18.349) 18.653 33.141 ( 1.102 -1.909 -18.876) 19.004 ======================= Grid point 203 (34/36) ======================= q-point: ( 0.22 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.24e-05 6.24e-05 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( -3.773 -6.534 16.578) 18.214 2.025 ( -2.663 -4.612 -11.451) 12.629 2.228 ( 0.187 0.325 4.863) 4.878 2.319 ( 2.226 3.855 -3.746) 5.818 2.641 ( 3.822 6.619 9.090) 11.877 2.822 ( 2.713 4.698 -7.722) 9.437 3.492 ( 0.488 0.844 12.762) 12.800 3.688 ( 3.161 5.476 -0.827) 6.377 4.307 ( 3.070 5.317 13.384) 14.725 4.419 ( 0.186 0.323 -0.332) 0.500 4.515 ( 7.151 12.385 29.807) 33.060 4.594 ( -3.626 -6.281 33.046) 33.832 4.873 ( -0.829 -1.436 7.059) 7.251 5.449 ( 4.240 7.343 -19.181) 20.971 5.587 ( 6.138 10.631 11.224) 16.633 5.769 ( -1.961 -3.397 0.759) 3.995 6.080 ( -0.114 -0.198 -0.162) 0.280 6.288 ( -2.908 -5.037 -23.012) 23.736 6.405 ( -4.051 -7.017 -4.072) 9.068 6.646 ( -0.798 -1.383 5.381) 5.613 6.823 ( 1.435 2.486 -13.258) 13.565 6.943 ( 1.083 1.875 -11.940) 12.135 7.363 ( -4.403 -7.626 4.036) 9.687 7.680 ( -3.327 -5.762 -22.811) 23.761 8.252 ( 1.656 2.869 5.472) 6.396 8.414 ( 2.899 5.020 -8.214) 10.053 8.540 ( -4.591 -7.952 4.058) 10.039 8.819 ( -2.500 -4.330 -15.702) 16.478 9.174 ( -1.874 -3.246 -0.627) 3.800 9.223 ( 1.499 2.597 -3.719) 4.777 10.832 ( 2.634 4.562 29.930) 30.390 10.898 ( -4.151 -7.190 19.979) 21.636 11.090 ( 5.810 10.062 18.633) 21.959 11.262 ( -2.038 -3.530 8.391) 9.329 11.471 ( -3.850 -6.668 -4.108) 8.727 11.638 ( 1.706 2.955 -24.306) 24.545 11.871 ( -2.665 -4.616 4.290) 6.842 12.311 ( 2.467 4.274 -24.778) 25.264 12.584 ( -1.590 -2.753 3.449) 4.691 12.923 ( 0.765 1.325 -19.693) 19.753 13.743 ( -0.617 -1.068 13.413) 13.470 13.938 ( -0.513 -0.889 13.050) 13.090 13.981 ( -0.002 -0.003 -5.748) 5.748 14.166 ( 2.041 3.535 -8.064) 9.038 14.287 ( 2.319 4.016 8.055) 9.294 14.528 ( 1.057 1.831 -7.468) 7.762 14.605 ( 3.262 5.650 7.448) 9.901 14.888 ( 2.743 4.751 -12.252) 13.424 15.349 ( -1.907 -3.302 8.277) 9.113 15.448 ( 2.513 4.352 2.056) 5.430 15.898 ( -1.905 -3.300 0.922) 3.920 16.009 ( -1.529 -2.648 -7.376) 7.985 16.113 ( -3.282 -5.684 1.440) 6.719 16.238 ( -3.261 -5.649 -9.363) 11.411 17.276 ( 1.137 1.969 13.730) 13.917 17.511 ( 3.492 6.048 -6.665) 9.653 18.589 ( 3.503 6.068 12.268) 14.128 18.748 ( -2.918 -5.055 4.857) 7.593 18.850 ( 3.247 5.625 -9.361) 11.393 18.907 ( -0.349 -0.604 -10.301) 10.325 19.794 ( 2.609 4.518 6.196) 8.100 19.889 ( 1.839 3.185 -2.070) 4.220 21.708 ( -4.005 -6.937 2.432) 8.372 21.745 ( -4.884 -8.460 -0.575) 9.786 22.268 ( -0.131 -0.226 12.183) 12.186 22.584 ( -2.596 -4.496 -16.381) 17.184 27.791 ( -1.384 -2.396 7.422) 7.921 27.982 ( 0.431 0.746 -9.453) 9.492 28.111 ( 1.565 2.711 11.861) 12.267 28.287 ( -0.605 -1.048 1.121) 1.649 28.326 ( -0.158 -0.273 -3.427) 3.442 28.480 ( 2.389 4.138 -19.316) 19.898 29.463 ( -2.021 -3.500 18.203) 18.646 29.771 ( -0.906 -1.569 9.149) 9.327 29.891 ( -1.063 -1.842 -2.725) 3.457 30.249 ( 1.012 1.753 -17.057) 17.177 30.465 ( 4.379 7.584 5.544) 10.365 30.556 ( 3.539 6.129 -1.679) 7.274 30.737 ( 3.408 5.904 3.902) 7.854 30.826 ( 4.730 8.193 -3.662) 10.145 31.143 ( -1.993 -3.453 8.286) 9.195 31.324 ( -2.560 -4.434 -8.071) 9.558 32.801 ( -5.110 -8.850 21.210) 23.543 33.245 ( -5.414 -9.377 -19.115) 21.969 ======================= Grid point 204 (35/36) ======================= q-point: ( 0.33 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.24e-05 6.24e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.630 ( -1.634 -3.068 17.966) 18.300 1.950 ( -1.448 -2.157 -12.535) 12.801 2.233 ( -0.445 1.331 7.967) 8.090 2.382 ( 0.167 3.445 -6.058) 6.971 2.716 ( 1.490 0.189 5.287) 5.496 2.840 ( 0.499 -2.709 -6.171) 6.758 3.597 ( 2.355 11.221 24.454) 27.008 3.837 ( 0.223 9.619 7.717) 12.334 4.241 ( -3.444 -2.609 19.161) 19.642 4.355 ( 1.571 -13.252 6.094) 14.671 4.501 ( 0.391 -5.403 35.928) 36.334 4.774 ( 2.426 6.359 4.806) 8.333 4.999 ( 13.463 6.346 -1.540) 14.963 5.546 ( -9.500 4.370 -5.101) 11.635 5.651 ( -0.783 -0.492 -16.076) 16.103 5.779 ( 0.313 8.948 16.763) 19.004 5.971 ( -5.103 6.030 -21.266) 22.686 6.148 ( -5.211 -5.339 -9.211) 11.853 6.417 ( 5.213 -6.178 0.284) 8.089 6.572 ( -3.235 -0.029 9.416) 9.956 6.852 ( -0.651 3.054 -9.898) 10.379 7.088 ( 6.614 5.897 -22.642) 24.314 7.246 ( -0.808 -6.778 3.841) 7.833 7.541 ( -2.083 -9.541 -20.245) 22.477 8.231 ( -2.835 -1.360 11.906) 12.315 8.428 ( 1.970 -4.221 1.629) 4.935 8.518 ( 2.084 0.875 -8.145) 8.453 8.696 ( -1.282 -7.642 -15.731) 17.536 9.177 ( 0.659 1.533 3.121) 3.539 9.314 ( 1.280 4.934 -7.480) 9.052 10.774 ( -2.860 -2.366 28.046) 28.291 10.906 ( 1.828 0.863 27.404) 27.479 11.213 ( 0.620 -0.092 0.512) 0.809 11.267 ( 2.120 2.133 9.239) 9.717 11.382 ( -3.073 3.377 0.423) 4.586 11.673 ( 1.467 -1.198 -27.284) 27.349 11.795 ( 1.234 -7.493 15.663) 17.407 12.376 ( -0.109 4.476 -5.507) 7.098 12.536 ( -2.506 0.988 -14.417) 14.667 12.921 ( -2.601 3.095 -22.788) 23.144 13.721 ( -0.561 -0.685 15.417) 15.442 13.915 ( 0.382 -2.232 15.769) 15.931 13.985 ( -0.482 1.166 -7.294) 7.402 14.201 ( -1.590 3.372 -9.100) 9.834 14.341 ( -1.852 6.124 4.878) 8.046 14.528 ( -2.908 3.805 -10.657) 11.684 14.775 ( 7.767 2.434 11.771) 14.312 14.992 ( 4.895 0.027 -1.944) 5.267 15.267 ( 0.077 -7.395 -0.246) 7.399 15.416 ( -0.473 -8.040 -6.018) 10.054 15.883 ( -0.059 1.899 3.030) 3.577 15.993 ( -2.282 0.374 -2.302) 3.263 16.037 ( 2.076 -3.254 -2.662) 4.689 16.143 ( -1.258 -4.770 -8.899) 10.175 17.316 ( 1.042 0.991 16.320) 16.384 17.640 ( 1.400 7.631 -12.713) 14.893 18.548 ( -7.247 0.728 15.152) 16.812 18.689 ( 1.449 -1.899 5.977) 6.436 18.856 ( 1.878 -4.462 -2.864) 5.625 19.013 ( 2.913 3.433 -13.299) 14.040 19.871 ( 0.525 4.260 8.506) 9.527 20.019 ( 1.071 10.526 -5.253) 11.813 21.554 ( -5.461 -2.888 2.112) 6.529 21.602 ( -4.913 -0.670 -2.033) 5.359 22.271 ( 3.493 -5.580 10.205) 12.144 22.518 ( 2.582 -8.035 -12.329) 14.941 27.755 ( 0.219 -2.488 9.241) 9.573 27.987 ( -0.469 0.911 -12.174) 12.217 28.159 ( 1.215 0.963 14.445) 14.528 28.270 ( -0.163 -0.769 1.444) 1.644 28.322 ( -0.099 -0.055 -3.181) 3.183 28.541 ( 0.568 2.474 -20.464) 20.621 29.414 ( -0.574 -1.583 17.534) 17.615 29.740 ( -2.396 2.017 4.474) 5.461 29.869 ( 1.648 -3.785 1.850) 4.524 30.273 ( 0.318 0.720 -18.468) 18.484 30.579 ( -2.594 10.999 4.312) 12.096 30.639 ( -2.406 8.005 0.749) 8.392 30.871 ( 8.244 0.583 5.315) 9.826 30.989 ( 5.989 2.868 -4.192) 7.852 31.044 ( -3.055 -5.428 7.023) 9.387 31.215 ( -3.988 -5.011 -7.097) 9.559 32.677 ( -1.078 -4.916 20.158) 20.777 33.114 ( -1.637 -4.248 -19.362) 19.890 ======================= Grid point 213 (36/36) ======================= q-point: ( 0.33 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 6.24e-05 6.24e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( -0.000 -0.000 18.187) 18.187 1.928 ( -0.000 -0.000 -13.128) 13.128 2.248 ( -0.000 -0.000 9.406) 9.406 2.421 ( -0.000 -0.000 -7.100) 7.100 2.709 ( -0.000 -0.000 3.496) 3.496 2.804 ( -0.000 -0.000 -5.159) 5.159 3.770 ( 0.000 0.000 27.113) 27.113 4.056 ( -0.000 -0.000 1.893) 1.893 4.057 ( 0.000 0.000 23.920) 23.920 4.211 ( -0.000 -0.000 21.332) 21.332 4.422 ( -0.000 -0.000 28.782) 28.782 4.919 ( 0.000 0.000 -19.119) 19.119 5.007 ( -0.000 -0.000 2.251) 2.251 5.530 ( -0.000 -0.000 10.059) 10.059 5.706 ( -0.000 -0.000 -43.367) 43.367 5.982 ( 0.000 0.000 53.359) 53.359 6.009 ( -0.000 -0.000 5.727) 5.727 6.044 ( -0.000 -0.000 -23.925) 23.925 6.296 ( 0.000 0.000 -24.600) 24.600 6.600 ( -0.000 -0.000 11.970) 11.970 6.879 ( -0.000 -0.000 -11.345) 11.345 7.158 ( -0.000 -0.000 13.124) 13.124 7.231 ( -0.000 -0.000 -48.951) 48.951 7.380 ( 0.000 0.000 -6.671) 6.671 8.205 ( -0.000 -0.000 19.626) 19.626 8.369 ( -0.000 -0.000 2.723) 2.723 8.540 ( -0.000 -0.000 -10.563) 10.563 8.630 ( -0.000 -0.000 -17.734) 17.734 9.187 ( -0.000 -0.000 2.965) 2.965 9.363 ( -0.000 -0.000 -11.706) 11.706 10.753 ( -0.000 -0.000 29.905) 29.905 10.910 ( -0.000 -0.000 28.155) 28.155 11.221 ( -0.000 -0.000 8.766) 8.766 11.243 ( -0.000 -0.000 -11.068) 11.068 11.516 ( -0.000 -0.000 -9.977) 9.977 11.658 ( -0.000 -0.000 -28.217) 28.217 11.662 ( -0.000 -0.000 40.941) 40.941 12.441 ( -0.000 -0.000 18.912) 18.912 12.532 ( -0.000 -0.000 -40.149) 40.149 12.953 ( -0.000 -0.000 -25.186) 25.186 13.709 ( -0.000 -0.000 17.049) 17.049 13.891 ( -0.000 -0.000 17.119) 17.119 13.996 ( -0.000 -0.000 -8.002) 8.002 14.228 ( -0.000 -0.000 -13.063) 13.063 14.417 ( -0.000 -0.000 4.941) 4.941 14.581 ( -0.000 -0.000 -9.853) 9.853 14.825 ( -0.000 -0.000 14.826) 14.826 14.998 ( -0.000 -0.000 16.224) 16.224 15.170 ( -0.000 -0.000 -17.564) 17.564 15.297 ( -0.000 -0.000 -10.209) 10.209 15.935 ( -0.000 -0.000 6.077) 6.077 15.942 ( 0.000 0.000 1.122) 1.122 16.052 ( -0.000 -0.000 -4.490) 4.490 16.071 ( -0.000 -0.000 -12.100) 12.100 17.328 ( -0.000 -0.000 18.381) 18.381 17.731 ( -0.000 -0.000 -19.192) 19.192 18.528 ( -0.000 -0.000 17.408) 17.408 18.688 ( -0.000 -0.000 16.924) 16.924 18.794 ( -0.000 -0.000 -7.789) 7.789 19.058 ( -0.000 -0.000 -16.923) 16.923 19.920 ( -0.000 -0.000 12.711) 12.711 20.147 ( -0.000 -0.000 -8.701) 8.701 21.516 ( -0.000 -0.000 3.152) 3.152 21.596 ( -0.000 -0.000 -4.124) 4.124 22.207 ( -0.000 -0.000 9.615) 9.615 22.430 ( -0.000 -0.000 -10.715) 10.715 27.729 ( -0.000 -0.000 10.677) 10.677 27.995 ( -0.000 -0.000 -14.328) 14.328 28.170 ( -0.000 -0.000 15.934) 15.934 28.262 ( -0.000 -0.000 1.898) 1.898 28.321 ( -0.000 -0.000 -3.257) 3.257 28.567 ( -0.000 -0.000 -20.946) 20.946 29.399 ( -0.000 -0.000 17.356) 17.356 29.792 ( 0.000 0.000 -18.984) 18.984 29.799 ( -0.000 -0.000 24.617) 24.617 30.280 ( -0.000 -0.000 -19.643) 19.643 30.720 ( -0.000 -0.000 5.827) 5.827 30.787 ( 0.000 0.000 -1.243) 1.243 30.808 ( -0.000 -0.000 10.230) 10.230 30.960 ( -0.000 -0.000 9.926) 9.926 31.046 ( -0.000 -0.000 -11.153) 11.153 31.142 ( -0.000 -0.000 -6.526) 6.526 32.625 ( -0.000 -0.000 20.807) 20.807 33.071 ( -0.000 -0.000 -19.630) 19.630 =================== 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 3/34020 10.0 129.873 129.873 285.442 0.000 -0.000 -0.000 3/34020 20.0 64.364 64.364 101.043 -0.000 -0.000 -0.000 3/34020 30.0 32.080 32.080 59.191 -0.000 -0.000 -0.000 3/34020 40.0 20.228 20.228 41.543 -0.000 -0.000 -0.000 3/34020 50.0 14.689 14.689 32.612 -0.000 -0.000 -0.000 3/34020 60.0 11.607 11.607 27.240 -0.000 -0.000 -0.000 3/34020 70.0 9.674 9.674 23.648 -0.000 0.000 -0.000 3/34020 80.0 8.354 8.354 21.075 -0.000 0.000 -0.000 3/34020 90.0 7.394 7.394 19.132 -0.000 0.000 -0.000 3/34020 100.0 6.659 6.659 17.598 0.000 0.000 -0.000 3/34020 110.0 6.076 6.076 16.343 0.000 0.000 -0.000 3/34020 120.0 5.598 5.598 15.285 0.000 0.000 -0.000 3/34020 130.0 5.197 5.197 14.371 0.000 0.000 -0.000 3/34020 140.0 4.854 4.854 13.568 0.000 0.000 -0.000 3/34020 150.0 4.557 4.557 12.854 0.000 0.000 -0.000 3/34020 160.0 4.295 4.295 12.212 0.000 0.000 -0.000 3/34020 170.0 4.064 4.064 11.630 0.000 0.000 -0.000 3/34020 180.0 3.856 3.856 11.099 0.000 0.000 -0.000 3/34020 190.0 3.670 3.670 10.614 0.000 0.000 -0.000 3/34020 200.0 3.500 3.500 10.167 0.000 0.000 -0.000 3/34020 210.0 3.346 3.346 9.756 0.000 0.000 -0.000 3/34020 220.0 3.205 3.205 9.375 0.000 0.000 -0.000 3/34020 230.0 3.075 3.075 9.022 0.000 0.000 -0.000 3/34020 240.0 2.956 2.956 8.693 0.000 0.000 -0.000 3/34020 250.0 2.845 2.845 8.387 0.000 0.000 -0.000 3/34020 260.0 2.743 2.743 8.102 0.000 0.000 -0.000 3/34020 270.0 2.647 2.647 7.834 0.000 0.000 -0.000 3/34020 280.0 2.558 2.558 7.584 0.000 0.000 -0.000 3/34020 290.0 2.474 2.474 7.348 0.000 0.000 -0.000 3/34020 300.0 2.396 2.396 7.127 0.000 0.000 -0.000 3/34020 310.0 2.323 2.323 6.918 0.000 0.000 -0.000 3/34020 320.0 2.254 2.254 6.722 0.000 0.000 -0.000 3/34020 330.0 2.189 2.189 6.535 0.000 0.000 -0.000 3/34020 340.0 2.127 2.127 6.359 0.000 0.000 -0.000 3/34020 350.0 2.069 2.069 6.192 0.000 0.000 -0.000 3/34020 360.0 2.014 2.014 6.034 0.000 0.000 -0.000 3/34020 370.0 1.962 1.962 5.883 0.000 0.000 -0.000 3/34020 380.0 1.913 1.913 5.740 0.000 0.000 -0.000 3/34020 390.0 1.866 1.866 5.603 0.000 0.000 -0.000 3/34020 400.0 1.821 1.821 5.473 0.000 0.000 -0.000 3/34020 410.0 1.778 1.778 5.349 0.000 0.000 -0.000 3/34020 420.0 1.737 1.737 5.230 0.000 0.000 -0.000 3/34020 430.0 1.698 1.698 5.116 0.000 0.000 -0.000 3/34020 440.0 1.661 1.661 5.007 0.000 0.000 -0.000 3/34020 450.0 1.625 1.625 4.903 0.000 0.000 -0.000 3/34020 460.0 1.591 1.591 4.803 0.000 0.000 -0.000 3/34020 470.0 1.558 1.558 4.707 0.000 0.000 -0.000 3/34020 480.0 1.527 1.527 4.614 0.000 0.000 -0.000 3/34020 490.0 1.497 1.497 4.525 0.000 0.000 -0.000 3/34020 500.0 1.468 1.468 4.440 0.000 0.000 -0.000 3/34020 510.0 1.440 1.440 4.357 0.000 0.000 -0.000 3/34020 520.0 1.413 1.413 4.278 0.000 0.000 -0.000 3/34020 530.0 1.387 1.387 4.201 0.000 0.000 -0.000 3/34020 540.0 1.362 1.362 4.128 0.000 0.000 -0.000 3/34020 550.0 1.338 1.338 4.056 0.000 0.000 -0.000 3/34020 560.0 1.314 1.314 3.987 0.000 0.000 -0.000 3/34020 570.0 1.292 1.292 3.921 0.000 0.000 -0.000 3/34020 580.0 1.270 1.270 3.856 0.000 0.000 -0.000 3/34020 590.0 1.249 1.249 3.794 0.000 0.000 -0.000 3/34020 600.0 1.229 1.229 3.733 0.000 0.000 -0.000 3/34020 610.0 1.209 1.209 3.675 0.000 0.000 -0.000 3/34020 620.0 1.190 1.190 3.618 0.000 0.000 -0.000 3/34020 630.0 1.172 1.172 3.563 0.000 0.000 -0.000 3/34020 640.0 1.154 1.154 3.509 0.000 0.000 -0.000 3/34020 650.0 1.136 1.136 3.457 0.000 0.000 -0.000 3/34020 660.0 1.120 1.120 3.407 0.000 0.000 -0.000 3/34020 670.0 1.103 1.103 3.358 0.000 0.000 -0.000 3/34020 680.0 1.087 1.087 3.311 0.000 0.000 -0.000 3/34020 690.0 1.072 1.072 3.264 0.000 0.000 -0.000 3/34020 700.0 1.057 1.057 3.219 0.000 0.000 -0.000 3/34020 710.0 1.042 1.042 3.176 0.000 0.000 -0.000 3/34020 720.0 1.028 1.028 3.133 0.000 0.000 -0.000 3/34020 730.0 1.014 1.014 3.092 0.000 0.000 -0.000 3/34020 740.0 1.001 1.001 3.051 0.000 0.000 -0.000 3/34020 750.0 0.988 0.988 3.012 0.000 0.000 -0.000 3/34020 760.0 0.975 0.975 2.973 0.000 0.000 -0.000 3/34020 770.0 0.962 0.962 2.936 0.000 0.000 -0.000 3/34020 780.0 0.950 0.950 2.900 0.000 0.000 -0.000 3/34020 790.0 0.938 0.938 2.864 0.000 0.000 -0.000 3/34020 800.0 0.927 0.927 2.829 0.000 0.000 -0.000 3/34020 810.0 0.916 0.916 2.795 0.000 0.000 -0.000 3/34020 820.0 0.905 0.905 2.762 0.000 0.000 -0.000 3/34020 830.0 0.894 0.894 2.730 0.000 0.000 -0.000 3/34020 840.0 0.883 0.883 2.698 0.000 0.000 -0.000 3/34020 850.0 0.873 0.873 2.667 0.000 0.000 -0.000 3/34020 860.0 0.863 0.863 2.637 0.000 0.000 -0.000 3/34020 870.0 0.853 0.853 2.608 0.000 0.000 -0.000 3/34020 880.0 0.844 0.844 2.579 0.000 0.000 -0.000 3/34020 890.0 0.834 0.834 2.550 0.000 0.000 -0.000 3/34020 900.0 0.825 0.825 2.523 0.000 0.000 -0.000 3/34020 910.0 0.816 0.816 2.496 0.000 0.000 -0.000 3/34020 920.0 0.808 0.808 2.469 0.000 0.000 -0.000 3/34020 930.0 0.799 0.799 2.443 0.000 0.000 -0.000 3/34020 940.0 0.791 0.791 2.418 0.000 0.000 -0.000 3/34020 950.0 0.782 0.782 2.393 0.000 0.000 -0.000 3/34020 960.0 0.774 0.774 2.369 0.000 0.000 -0.000 3/34020 970.0 0.766 0.766 2.345 0.000 0.000 -0.000 3/34020 980.0 0.759 0.759 2.321 0.000 0.000 -0.000 3/34020 990.0 0.751 0.751 2.298 0.000 0.000 -0.000 3/34020 1000.0 0.744 0.744 2.276 0.000 0.000 -0.000 3/34020 Thermal conductivity related properties were written into "kappa-m995.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:23:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|