element(s): ['Ge'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['15.6125', '0.76090371', '0.43391562', '0.12783839'] Parameter values for parameter set 1: ['15.4152', '0.21692638', '0.56748263', '0.37042266'] model name: Tersoff_LAMMPS_MahdizadehAkhlamadi_2017_Ge__MO_344019981553_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge', 'Ge', 'Ge'] representative atom coordinates = [[0. 0. 0. ] [0.88590371 0.88590371 0.88590371] [0.55891562 0.55891562 0.25283839]] spacegroup = 227 cell = [[15.6125, 0, 0], [0, 15.6125, 0], [0, 0, 15.6125]] ========================================= Step Time Energy fmax BFGS: 0 18:25:28 -464.512973 0.6476 BFGS: 1 18:25:28 -464.558087 0.6821 BFGS: 2 18:25:29 -464.713519 0.7523 BFGS: 3 18:25:29 -464.940469 0.9927 BFGS: 4 18:25:30 -465.879983 2.1956 BFGS: 5 18:25:30 -469.469304 4.3769 BFGS: 6 18:25:31 -478.783188 6.8473 BFGS: 7 18:25:31 -490.724934 7.5263 BFGS: 8 18:25:32 -501.987392 5.9628 BFGS: 9 18:25:32 -509.222368 2.4758 BFGS: 10 18:25:33 -510.921457 0.9072 BFGS: 11 18:25:34 -511.382259 0.9134 BFGS: 12 18:25:34 -512.661168 0.9340 BFGS: 13 18:25:35 -513.441105 0.9468 BFGS: 14 18:25:35 -513.830889 0.9509 BFGS: 15 18:25:36 -514.035560 0.9481 BFGS: 16 18:25:37 -514.178894 0.9409 BFGS: 17 18:25:37 -514.300036 0.9308 BFGS: 18 18:25:37 -514.412557 0.9187 BFGS: 19 18:25:38 -514.521823 0.9054 BFGS: 20 18:25:39 -514.629885 0.8914 BFGS: 21 18:25:39 -514.737292 0.8770 BFGS: 22 18:25:39 -514.843957 0.8626 BFGS: 23 18:25:40 -514.949669 0.8482 BFGS: 24 18:25:40 -515.054325 0.8341 BFGS: 25 18:25:41 -515.157959 0.8203 BFGS: 26 18:25:41 -515.260697 0.8069 BFGS: 27 18:25:42 -515.362703 0.7938 BFGS: 28 18:25:42 -515.464147 0.7811 BFGS: 29 18:25:43 -515.565177 0.7688 BFGS: 30 18:25:43 -515.665919 0.7567 BFGS: 31 18:25:44 -515.766467 0.7450 BFGS: 32 18:25:44 -515.866894 0.7335 BFGS: 33 18:25:44 -515.967247 0.7223 BFGS: 34 18:25:45 -516.067557 0.7113 BFGS: 35 18:25:46 -516.167839 0.7005 BFGS: 36 18:25:46 -516.268098 0.6899 BFGS: 37 18:25:46 -516.368326 0.6795 BFGS: 38 18:25:47 -516.468510 0.6693 BFGS: 39 18:25:48 -516.568630 0.6592 BFGS: 40 18:25:49 -516.668660 0.6493 BFGS: 41 18:25:50 -516.768571 0.6395 BFGS: 42 18:25:51 -516.868329 0.6298 BFGS: 43 18:25:52 -516.967899 0.6203 BFGS: 44 18:25:52 -517.067244 0.6108 BFGS: 45 18:25:53 -517.166322 0.6015 BFGS: 46 18:25:54 -517.265093 0.5922 BFGS: 47 18:25:54 -517.363514 0.5830 BFGS: 48 18:25:54 -517.461540 0.5738 BFGS: 49 18:25:55 -517.559127 0.5648 BFGS: 50 18:25:55 -517.656228 0.5558 BFGS: 51 18:25:56 -517.752799 0.5468 BFGS: 52 18:25:57 -517.848792 0.5379 BFGS: 53 18:25:57 -517.944161 0.5291 BFGS: 54 18:25:58 -518.038858 0.5203 BFGS: 55 18:25:58 -518.132838 0.5115 BFGS: 56 18:25:59 -518.226054 0.5027 BFGS: 57 18:25:59 -518.318459 0.4940 BFGS: 58 18:26:00 -518.410007 0.4853 BFGS: 59 18:26:00 -518.500654 0.4766 BFGS: 60 18:26:00 -518.590354 0.4679 BFGS: 61 18:26:01 -518.679063 0.4592 BFGS: 62 18:26:01 -518.766737 0.4506 BFGS: 63 18:26:02 -518.853334 0.4419 BFGS: 64 18:26:02 -518.938812 0.4332 BFGS: 65 18:26:03 -519.023129 0.4246 BFGS: 66 18:26:03 -519.106244 0.4159 BFGS: 67 18:26:04 -519.188119 0.4072 BFGS: 68 18:26:04 -519.268715 0.3985 BFGS: 69 18:26:05 -519.347994 0.3898 BFGS: 70 18:26:05 -519.425920 0.3810 BFGS: 71 18:26:06 -519.502455 0.3723 BFGS: 72 18:26:06 -519.577566 0.3635 BFGS: 73 18:26:07 -519.651218 0.3547 BFGS: 74 18:26:08 -519.723378 0.3459 BFGS: 75 18:26:08 -519.794013 0.3370 BFGS: 76 18:26:09 -519.863093 0.3281 BFGS: 77 18:26:09 -519.930585 0.3192 BFGS: 78 18:26:10 -519.996460 0.3103 BFGS: 79 18:26:10 -520.060690 0.3013 BFGS: 80 18:26:11 -520.123245 0.2922 BFGS: 81 18:26:11 -520.184097 0.2832 BFGS: 82 18:26:12 -520.243220 0.2741 BFGS: 83 18:26:12 -520.300587 0.2650 BFGS: 84 18:26:13 -520.356172 0.2558 BFGS: 85 18:26:13 -520.409950 0.2466 BFGS: 86 18:26:14 -520.461896 0.2373 BFGS: 87 18:26:14 -520.511986 0.2280 BFGS: 88 18:26:15 -520.560196 0.2186 BFGS: 89 18:26:15 -520.606503 0.2092 BFGS: 90 18:26:16 -520.650884 0.1998 BFGS: 91 18:26:16 -520.693317 0.1903 BFGS: 92 18:26:17 -520.733779 0.1807 BFGS: 93 18:26:18 -520.772248 0.1711 BFGS: 94 18:26:18 -520.808704 0.1615 BFGS: 95 18:26:19 -520.843125 0.1518 BFGS: 96 18:26:19 -520.875490 0.1421 BFGS: 97 18:26:20 -520.905779 0.1323 BFGS: 98 18:26:20 -520.933970 0.1224 BFGS: 99 18:26:21 -520.960043 0.1125 BFGS: 100 18:26:21 -520.983979 0.1026 BFGS: 101 18:26:22 -521.005756 0.0926 BFGS: 102 18:26:22 -521.025355 0.0825 BFGS: 103 18:26:23 -521.042754 0.0724 BFGS: 104 18:26:23 -521.057935 0.0622 BFGS: 105 18:26:23 -521.070875 0.0520 BFGS: 106 18:26:23 -521.081555 0.0417 BFGS: 107 18:26:24 -521.089951 0.0314 BFGS: 108 18:26:24 -521.096041 0.0210 BFGS: 109 18:26:25 -521.099800 0.0106 BFGS: 110 18:26:26 -521.101198 0.0019 BFGS: 111 18:26:26 -521.101207 0.0012 BFGS: 112 18:26:26 -521.101209 0.0011 BFGS: 113 18:26:27 -521.101214 0.0003 BFGS: 114 18:26:27 -521.101215 0.0002 BFGS: 115 18:26:28 -521.101215 0.0001 BFGS: 116 18:26:29 -521.101215 0.0000 BFGS: 117 18:26:30 -521.101215 0.0000 BFGS: 118 18:26:30 -521.101215 0.0000 BFGS: 119 18:26:31 -521.101215 0.0000 BFGS: 120 18:26:31 -521.101215 0.0000 Minimization converged after 120 steps. Maximum force component: 6.430467303035223e-09 eV/Angstrom Maximum stress component: 1.573921705315971e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[1.42353125e-33 0.00000000e+00 8.01550581e-33] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.85730898e-33] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [9.02826971e-01 9.02826971e-01 9.02826971e-01] [9.71730290e-02 5.97173029e-01 4.02826971e-01] [5.97173029e-01 4.02826971e-01 9.71730290e-02] [4.02826971e-01 9.71730290e-02 5.97173029e-01] [6.52826971e-01 1.52826971e-01 8.47173029e-01] [3.47173029e-01 3.47173029e-01 3.47173029e-01] [1.52826971e-01 8.47173029e-01 6.52826971e-01] [8.47173029e-01 6.52826971e-01 1.52826971e-01] [1.52826971e-01 6.52826971e-01 8.47173029e-01] [6.52826971e-01 8.47173029e-01 1.52826971e-01] [8.47173029e-01 1.52826971e-01 6.52826971e-01] [5.97173029e-01 9.71730290e-02 4.02826971e-01] [9.71730290e-02 4.02826971e-01 5.97173029e-01] [4.02826971e-01 5.97173029e-01 9.71730290e-02] [9.02826971e-01 4.02826971e-01 4.02826971e-01] [9.71730290e-02 9.71730290e-02 9.02826971e-01] [5.97173029e-01 9.02826971e-01 5.97173029e-01] [6.52826971e-01 6.52826971e-01 3.47173029e-01] [3.47173029e-01 8.47173029e-01 8.47173029e-01] [1.52826971e-01 3.47173029e-01 1.52826971e-01] [1.52826971e-01 1.52826971e-01 3.47173029e-01] [6.52826971e-01 3.47173029e-01 6.52826971e-01] [5.97173029e-01 5.97173029e-01 9.02826971e-01] [9.71730290e-02 9.02826971e-01 9.71730290e-02] [4.02826971e-01 9.02826971e-01 4.02826971e-01] [9.02826971e-01 9.71730290e-02 9.71730290e-02] [8.47173029e-01 3.47173029e-01 8.47173029e-01] [3.47173029e-01 6.52826971e-01 6.52826971e-01] [3.47173029e-01 1.52826971e-01 1.52826971e-01] [9.02826971e-01 5.97173029e-01 5.97173029e-01] [4.02826971e-01 4.02826971e-01 9.02826971e-01] [8.47173029e-01 8.47173029e-01 3.47173029e-01] [5.59480838e-01 5.59480838e-01 2.56859284e-01] [4.40519162e-01 9.40519162e-01 7.56859284e-01] [9.40519162e-01 5.94808382e-02 7.43140716e-01] [5.94808382e-02 4.40519162e-01 2.43140716e-01] [2.56859284e-01 5.59480838e-01 5.59480838e-01] [7.56859284e-01 4.40519162e-01 9.40519162e-01] [7.43140716e-01 9.40519162e-01 5.94808382e-02] [2.43140716e-01 5.94808382e-02 4.40519162e-01] [5.59480838e-01 2.56859284e-01 5.59480838e-01] [9.40519162e-01 7.56859284e-01 4.40519162e-01] [5.94808382e-02 7.43140716e-01 9.40519162e-01] [4.40519162e-01 2.43140716e-01 5.94808382e-02] [3.09480838e-01 8.09480838e-01 4.93140716e-01] [6.90519162e-01 6.90519162e-01 9.93140716e-01] [8.09480838e-01 1.90519162e-01 6.85928387e-03] [1.90519162e-01 3.09480838e-01 5.06859284e-01] [3.09480838e-01 5.06859284e-01 1.90519162e-01] [1.90519162e-01 6.85928387e-03 8.09480838e-01] [6.90519162e-01 9.93140716e-01 6.90519162e-01] [8.09480838e-01 4.93140716e-01 3.09480838e-01] [6.85928387e-03 8.09480838e-01 1.90519162e-01] [5.06859284e-01 1.90519162e-01 3.09480838e-01] [4.93140716e-01 3.09480838e-01 8.09480838e-01] [9.93140716e-01 6.90519162e-01 6.90519162e-01] [8.09480838e-01 3.09480838e-01 4.93140716e-01] [3.09480838e-01 1.90519162e-01 5.06859284e-01] [1.90519162e-01 8.09480838e-01 6.85928387e-03] [4.93140716e-01 8.09480838e-01 3.09480838e-01] [5.06859284e-01 3.09480838e-01 1.90519162e-01] [6.85928387e-03 1.90519162e-01 8.09480838e-01] [3.09480838e-01 4.93140716e-01 8.09480838e-01] [1.90519162e-01 5.06859284e-01 3.09480838e-01] [8.09480838e-01 6.85928387e-03 1.90519162e-01] [9.40519162e-01 4.40519162e-01 7.56859284e-01] [4.40519162e-01 5.94808382e-02 2.43140716e-01] [5.94808382e-02 9.40519162e-01 7.43140716e-01] [9.40519162e-01 7.43140716e-01 5.94808382e-02] [5.94808382e-02 2.43140716e-01 4.40519162e-01] [4.40519162e-01 7.56859284e-01 9.40519162e-01] [2.43140716e-01 4.40519162e-01 5.94808382e-02] [7.43140716e-01 5.94808382e-02 9.40519162e-01] [7.56859284e-01 9.40519162e-01 4.40519162e-01] [5.59480838e-01 5.94808382e-02 7.56859284e-01] [4.40519162e-01 4.40519162e-01 2.56859284e-01] [9.40519162e-01 5.59480838e-01 2.43140716e-01] [2.56859284e-01 5.94808382e-02 5.94808382e-02] [7.43140716e-01 4.40519162e-01 5.59480838e-01] [2.43140716e-01 5.59480838e-01 9.40519162e-01] [5.59480838e-01 7.56859284e-01 5.94808382e-02] [9.40519162e-01 2.56859284e-01 9.40519162e-01] [4.40519162e-01 7.43140716e-01 5.59480838e-01] [3.09480838e-01 3.09480838e-01 9.93140716e-01] [6.90519162e-01 1.90519162e-01 4.93140716e-01] [8.09480838e-01 6.90519162e-01 5.06859284e-01] [3.09480838e-01 6.85928387e-03 6.90519162e-01] [6.90519162e-01 4.93140716e-01 1.90519162e-01] [8.09480838e-01 9.93140716e-01 8.09480838e-01] [6.85928387e-03 3.09480838e-01 6.90519162e-01] [5.06859284e-01 6.90519162e-01 8.09480838e-01] [9.93140716e-01 1.90519162e-01 1.90519162e-01] [8.09480838e-01 8.09480838e-01 9.93140716e-01] [3.09480838e-01 6.90519162e-01 6.85928387e-03] [5.06859284e-01 8.09480838e-01 6.90519162e-01] [6.85928387e-03 6.90519162e-01 3.09480838e-01] [3.09480838e-01 9.93140716e-01 3.09480838e-01] [8.09480838e-01 5.06859284e-01 6.90519162e-01] [9.40519162e-01 9.40519162e-01 2.56859284e-01] [4.40519162e-01 5.59480838e-01 7.43140716e-01] [9.40519162e-01 2.43140716e-01 5.59480838e-01] [4.40519162e-01 2.56859284e-01 4.40519162e-01] [2.43140716e-01 9.40519162e-01 5.59480838e-01] [7.43140716e-01 5.59480838e-01 4.40519162e-01] [5.94808382e-02 5.59480838e-01 7.56859284e-01] [5.59480838e-01 4.40519162e-01 7.43140716e-01] [7.56859284e-01 5.59480838e-01 5.94808382e-02] [2.56859284e-01 4.40519162e-01 4.40519162e-01] [5.94808382e-02 2.56859284e-01 5.94808382e-02] [5.59480838e-01 7.43140716e-01 4.40519162e-01] [1.90519162e-01 6.90519162e-01 4.93140716e-01] [6.90519162e-01 3.09480838e-01 6.85928387e-03] [6.90519162e-01 6.85928387e-03 3.09480838e-01] [1.90519162e-01 9.93140716e-01 1.90519162e-01] [9.93140716e-01 3.09480838e-01 3.09480838e-01] [4.93140716e-01 6.90519162e-01 1.90519162e-01] [6.90519162e-01 8.09480838e-01 5.06859284e-01] [9.93140716e-01 8.09480838e-01 8.09480838e-01] [6.90519162e-01 5.06859284e-01 8.09480838e-01] [5.59480838e-01 9.40519162e-01 2.43140716e-01] [5.59480838e-01 2.43140716e-01 9.40519162e-01] [2.56859284e-01 9.40519162e-01 9.40519162e-01] [5.94808382e-02 5.94808382e-02 2.56859284e-01] [7.56859284e-01 5.94808382e-02 5.59480838e-01] [5.94808382e-02 7.56859284e-01 5.59480838e-01] [1.90519162e-01 1.90519162e-01 9.93140716e-01] [1.90519162e-01 4.93140716e-01 6.90519162e-01] [4.93140716e-01 1.90519162e-01 6.90519162e-01]] cellpar = Cell([[15.031009264839259, -2.0229641294509885e-32, 2.4902478020096735e-33], [-9.335500085782114e-33, 15.031009264839259, 1.1255607801253129e-18], [-2.53032988049095e-33, 1.125560780125341e-18, 15.031009264839259]]) forces = [[-7.17927037e-31 -7.71964556e-31 4.94057316e-31] [-5.09496607e-31 2.16150076e-31 9.26357467e-31] [-1.23514329e-31 1.82183635e-30 2.16150076e-31] [ 6.17571645e-31 -2.31589367e-31 5.40375189e-31] [ 6.17571645e-31 -9.88114631e-31 -5.55814480e-31] [ 4.32300151e-31 4.94057316e-31 -2.47028658e-31] [ 5.55814480e-31 -6.17571645e-31 -4.32300151e-31] [-4.94057316e-31 -7.41085973e-31 1.23514329e-31] [ 9.36454931e-10 9.36454931e-10 9.36454931e-10] [-9.36454931e-10 -9.36454931e-10 9.36454931e-10] [-9.36454931e-10 9.36454931e-10 -9.36454931e-10] [ 9.36454931e-10 -9.36454931e-10 -9.36454931e-10] [ 9.36454931e-10 9.36454931e-10 -9.36454931e-10] [-9.36454931e-10 -9.36454931e-10 -9.36454931e-10] [ 9.36454931e-10 -9.36454931e-10 9.36454931e-10] [-9.36454931e-10 9.36454931e-10 9.36454931e-10] [ 9.36454931e-10 9.36454931e-10 -9.36454931e-10] [ 9.36454931e-10 -9.36454931e-10 9.36454931e-10] [-9.36454931e-10 9.36454931e-10 9.36454931e-10] [-9.36454931e-10 -9.36454931e-10 9.36454931e-10] [-9.36454931e-10 9.36454931e-10 -9.36454931e-10] [ 9.36454931e-10 -9.36454931e-10 -9.36454931e-10] [ 9.36454931e-10 9.36454931e-10 9.36454931e-10] [-9.36454931e-10 -9.36454931e-10 9.36454931e-10] [-9.36454931e-10 9.36454931e-10 -9.36454931e-10] [ 9.36454931e-10 9.36454931e-10 -9.36454931e-10] [-9.36454931e-10 -9.36454931e-10 -9.36454931e-10] [ 9.36454931e-10 -9.36454931e-10 9.36454931e-10] [ 9.36454931e-10 9.36454931e-10 -9.36454931e-10] [ 9.36454931e-10 -9.36454931e-10 9.36454931e-10] [-9.36454931e-10 -9.36454931e-10 9.36454931e-10] [-9.36454931e-10 9.36454931e-10 -9.36454931e-10] [ 9.36454931e-10 9.36454931e-10 9.36454931e-10] [ 9.36454931e-10 -9.36454931e-10 -9.36454931e-10] [-9.36454931e-10 -9.36454931e-10 -9.36454931e-10] [-9.36454931e-10 9.36454931e-10 9.36454931e-10] [-9.36454931e-10 9.36454931e-10 9.36454931e-10] [ 9.36454931e-10 -9.36454931e-10 -9.36454931e-10] [ 9.36454931e-10 9.36454931e-10 9.36454931e-10] [-9.36454931e-10 -9.36454931e-10 -9.36454931e-10] [ 6.43046730e-09 6.43046730e-09 3.95627652e-09] [-6.43046730e-09 -6.43046730e-09 3.95627652e-09] [-6.43046730e-09 6.43046730e-09 -3.95627652e-09] [ 6.43046730e-09 -6.43046730e-09 -3.95627652e-09] [ 3.95627652e-09 6.43046730e-09 6.43046730e-09] [ 3.95627652e-09 -6.43046730e-09 -6.43046730e-09] [-3.95627652e-09 -6.43046730e-09 6.43046730e-09] [-3.95627652e-09 6.43046730e-09 -6.43046730e-09] [ 6.43046730e-09 3.95627652e-09 6.43046730e-09] [-6.43046730e-09 3.95627652e-09 -6.43046730e-09] [ 6.43046730e-09 -3.95627652e-09 -6.43046730e-09] [-6.43046730e-09 -3.95627652e-09 6.43046730e-09] [ 6.43046730e-09 6.43046730e-09 -3.95627652e-09] [-6.43046730e-09 -6.43046730e-09 -3.95627652e-09] [ 6.43046730e-09 -6.43046730e-09 3.95627652e-09] [-6.43046730e-09 6.43046730e-09 3.95627652e-09] [ 6.43046730e-09 3.95627652e-09 -6.43046730e-09] [-6.43046730e-09 3.95627652e-09 6.43046730e-09] [-6.43046730e-09 -3.95627652e-09 -6.43046730e-09] [ 6.43046730e-09 -3.95627652e-09 6.43046730e-09] [ 3.95627652e-09 6.43046730e-09 -6.43046730e-09] [ 3.95627652e-09 -6.43046730e-09 6.43046730e-09] [-3.95627652e-09 6.43046730e-09 6.43046730e-09] [-3.95627652e-09 -6.43046730e-09 -6.43046730e-09] [ 6.43046730e-09 6.43046730e-09 -3.95627652e-09] [ 6.43046730e-09 -6.43046730e-09 3.95627652e-09] [-6.43046730e-09 6.43046730e-09 3.95627652e-09] [-3.95627652e-09 6.43046730e-09 6.43046730e-09] [ 3.95627652e-09 6.43046730e-09 -6.43046730e-09] [ 3.95627652e-09 -6.43046730e-09 6.43046730e-09] [ 6.43046730e-09 -3.95627652e-09 6.43046730e-09] [-6.43046730e-09 3.95627652e-09 6.43046730e-09] [ 6.43046730e-09 3.95627652e-09 -6.43046730e-09] [-6.43046730e-09 -6.43046730e-09 3.95627652e-09] [-6.43046730e-09 6.43046730e-09 -3.95627652e-09] [ 6.43046730e-09 -6.43046730e-09 -3.95627652e-09] [-6.43046730e-09 -3.95627652e-09 6.43046730e-09] [ 6.43046730e-09 -3.95627652e-09 -6.43046730e-09] [-6.43046730e-09 3.95627652e-09 -6.43046730e-09] [-3.95627652e-09 -6.43046730e-09 6.43046730e-09] [-3.95627652e-09 6.43046730e-09 -6.43046730e-09] [ 3.95627652e-09 -6.43046730e-09 -6.43046730e-09] [ 6.43046730e-09 6.43046730e-09 3.95627652e-09] [-6.43046730e-09 -6.43046730e-09 3.95627652e-09] [-6.43046730e-09 6.43046730e-09 -3.95627652e-09] [ 3.95627652e-09 6.43046730e-09 6.43046730e-09] [-3.95627652e-09 -6.43046730e-09 6.43046730e-09] [-3.95627652e-09 6.43046730e-09 -6.43046730e-09] [ 6.43046730e-09 3.95627652e-09 6.43046730e-09] [-6.43046730e-09 3.95627652e-09 -6.43046730e-09] [-6.43046730e-09 -3.95627652e-09 6.43046730e-09] [ 6.43046730e-09 6.43046730e-09 -3.95627652e-09] [-6.43046730e-09 -6.43046730e-09 -3.95627652e-09] [ 6.43046730e-09 -6.43046730e-09 3.95627652e-09] [ 6.43046730e-09 3.95627652e-09 -6.43046730e-09] [-6.43046730e-09 -3.95627652e-09 -6.43046730e-09] [ 6.43046730e-09 -3.95627652e-09 6.43046730e-09] [ 3.95627652e-09 6.43046730e-09 -6.43046730e-09] [ 3.95627652e-09 -6.43046730e-09 6.43046730e-09] [-3.95627652e-09 -6.43046730e-09 -6.43046730e-09] [ 6.43046730e-09 6.43046730e-09 -3.95627652e-09] [ 6.43046730e-09 -6.43046730e-09 3.95627652e-09] [ 3.95627652e-09 6.43046730e-09 -6.43046730e-09] [ 3.95627652e-09 -6.43046730e-09 6.43046730e-09] [ 6.43046730e-09 -3.95627652e-09 6.43046730e-09] [ 6.43046730e-09 3.95627652e-09 -6.43046730e-09] [-6.43046730e-09 -6.43046730e-09 3.95627652e-09] [-6.43046730e-09 6.43046730e-09 -3.95627652e-09] [-6.43046730e-09 -3.95627652e-09 6.43046730e-09] [-6.43046730e-09 3.95627652e-09 -6.43046730e-09] [-3.95627652e-09 -6.43046730e-09 6.43046730e-09] [-3.95627652e-09 6.43046730e-09 -6.43046730e-09] [ 6.43046730e-09 6.43046730e-09 3.95627652e-09] [ 6.43046730e-09 -6.43046730e-09 -3.95627652e-09] [ 3.95627652e-09 6.43046730e-09 6.43046730e-09] [ 3.95627652e-09 -6.43046730e-09 -6.43046730e-09] [ 6.43046730e-09 3.95627652e-09 6.43046730e-09] [ 6.43046730e-09 -3.95627652e-09 -6.43046730e-09] [-6.43046730e-09 -6.43046730e-09 -3.95627652e-09] [-6.43046730e-09 6.43046730e-09 3.95627652e-09] [-6.43046730e-09 3.95627652e-09 6.43046730e-09] [-6.43046730e-09 -3.95627652e-09 -6.43046730e-09] [-3.95627652e-09 6.43046730e-09 6.43046730e-09] [-3.95627652e-09 -6.43046730e-09 -6.43046730e-09] [-6.43046730e-09 6.43046730e-09 3.95627652e-09] [-3.95627652e-09 6.43046730e-09 6.43046730e-09] [-6.43046730e-09 3.95627652e-09 6.43046730e-09] [ 6.43046730e-09 -6.43046730e-09 -3.95627652e-09] [ 6.43046730e-09 -3.95627652e-09 -6.43046730e-09] [ 3.95627652e-09 -6.43046730e-09 -6.43046730e-09] [ 6.43046730e-09 6.43046730e-09 3.95627652e-09] [ 3.95627652e-09 6.43046730e-09 6.43046730e-09] [ 6.43046730e-09 3.95627652e-09 6.43046730e-09] [-6.43046730e-09 -6.43046730e-09 -3.95627652e-09] [-6.43046730e-09 -3.95627652e-09 -6.43046730e-09] [-3.95627652e-09 -6.43046730e-09 -6.43046730e-09]] stress = [-1.57392171e-10 -1.57392171e-10 -1.57392171e-10 9.81360550e-29 9.17160995e-60 -7.89233757e-60] energy per atom = -3.8316265780614276 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge', 'Ge', 'Ge'] representative atom coordinates = [[0. 0. 0. ] [0.34192638 0.34192638 0.34192638] [0.69248263 0.69248263 0.49542266]] spacegroup = 227 cell = [[15.4152, 0, 0], [0, 15.4152, 0], [0, 0, 15.4152]] ========================================= Step Time Energy fmax BFGS: 0 18:28:33 -562.117124 0.9090 BFGS: 1 18:28:33 -562.214302 0.9044 BFGS: 2 18:28:34 -562.499988 0.8863 BFGS: 3 18:28:34 -562.686796 0.8680 BFGS: 4 18:28:34 -562.807689 0.8500 BFGS: 5 18:28:34 -562.892914 0.8332 BFGS: 6 18:28:34 -562.965478 0.8176 BFGS: 7 18:28:34 -563.037656 0.8033 BFGS: 8 18:28:34 -563.113753 0.7899 BFGS: 9 18:28:35 -563.194567 0.7772 BFGS: 10 18:28:35 -563.279771 0.7650 BFGS: 11 18:28:36 -563.368774 0.7533 BFGS: 12 18:28:36 -563.460983 0.7418 BFGS: 13 18:28:36 -563.555876 0.7306 BFGS: 14 18:28:37 -563.653002 0.7196 BFGS: 15 18:28:37 -563.751974 0.7088 BFGS: 16 18:28:38 -563.852454 0.6982 BFGS: 17 18:28:38 -563.954144 0.6877 BFGS: 18 18:28:39 -564.056775 0.6772 BFGS: 19 18:28:39 -564.160102 0.6669 BFGS: 20 18:28:39 -564.263900 0.6566 BFGS: 21 18:28:39 -564.367961 0.6464 BFGS: 22 18:28:40 -564.472090 0.6363 BFGS: 23 18:28:40 -564.576107 0.6261 BFGS: 24 18:28:41 -564.679844 0.6161 BFGS: 25 18:28:41 -564.783144 0.6060 BFGS: 26 18:28:41 -564.885863 0.5959 BFGS: 27 18:28:42 -564.987866 0.5859 BFGS: 28 18:28:42 -565.089030 0.5759 BFGS: 29 18:28:42 -565.189240 0.5658 BFGS: 30 18:28:43 -565.288392 0.5558 BFGS: 31 18:28:43 -565.386390 0.5457 BFGS: 32 18:28:44 -565.483147 0.5356 BFGS: 33 18:28:44 -565.578584 0.5255 BFGS: 34 18:28:45 -565.672628 0.5154 BFGS: 35 18:28:45 -565.765213 0.5052 BFGS: 36 18:28:46 -565.856281 0.4951 BFGS: 37 18:28:46 -565.945777 0.4848 BFGS: 38 18:28:46 -566.033652 0.4746 BFGS: 39 18:28:47 -566.119861 0.4643 BFGS: 40 18:28:47 -566.204365 0.4540 BFGS: 41 18:28:48 -566.287127 0.4436 BFGS: 42 18:28:48 -566.368113 0.4332 BFGS: 43 18:28:49 -566.447293 0.4228 BFGS: 44 18:28:49 -566.524638 0.4123 BFGS: 45 18:28:50 -566.600124 0.4017 BFGS: 46 18:28:50 -566.673727 0.3911 BFGS: 47 18:28:51 -566.745424 0.3805 BFGS: 48 18:28:51 -566.815196 0.3698 BFGS: 49 18:28:52 -566.883024 0.3591 BFGS: 50 18:28:53 -566.948890 0.3483 BFGS: 51 18:28:53 -567.012777 0.3375 BFGS: 52 18:28:54 -567.074671 0.3266 BFGS: 53 18:28:54 -567.134556 0.3157 BFGS: 54 18:28:54 -567.192418 0.3048 BFGS: 55 18:28:55 -567.248244 0.2937 BFGS: 56 18:28:55 -567.302021 0.2827 BFGS: 57 18:28:55 -567.353736 0.2715 BFGS: 58 18:28:56 -567.403378 0.2604 BFGS: 59 18:28:56 -567.450934 0.2491 BFGS: 60 18:28:57 -567.496394 0.2379 BFGS: 61 18:28:57 -567.539746 0.2265 BFGS: 62 18:28:58 -567.580980 0.2151 BFGS: 63 18:28:58 -567.620084 0.2037 BFGS: 64 18:28:59 -567.657048 0.1922 BFGS: 65 18:29:00 -567.691862 0.1807 BFGS: 66 18:29:00 -567.724515 0.1691 BFGS: 67 18:29:00 -567.754997 0.1574 BFGS: 68 18:29:01 -567.783299 0.1457 BFGS: 69 18:29:01 -567.809410 0.1340 BFGS: 70 18:29:02 -567.833319 0.1222 BFGS: 71 18:29:02 -567.855018 0.1103 BFGS: 72 18:29:03 -567.874496 0.0984 BFGS: 73 18:29:04 -567.891743 0.0864 BFGS: 74 18:29:04 -567.906749 0.0744 BFGS: 75 18:29:05 -567.919505 0.0623 BFGS: 76 18:29:05 -567.930000 0.0502 BFGS: 77 18:29:06 -567.938225 0.0380 BFGS: 78 18:29:06 -567.944170 0.0257 BFGS: 79 18:29:07 -567.947825 0.0134 BFGS: 80 18:29:07 -567.949180 0.0011 BFGS: 81 18:29:08 -567.949189 0.0002 BFGS: 82 18:29:09 -567.949189 0.0001 BFGS: 83 18:29:09 -567.949189 0.0000 BFGS: 84 18:29:10 -567.949189 0.0000 BFGS: 85 18:29:10 -567.949189 0.0000 BFGS: 86 18:29:11 -567.949189 0.0000 BFGS: 87 18:29:11 -567.949189 0.0000 BFGS: 88 18:29:12 -567.949189 0.0000 BFGS: 89 18:29:12 -567.949189 0.0000 BFGS: 90 18:29:13 -567.949189 0.0000 BFGS: 91 18:29:13 -567.949189 0.0000 BFGS: 92 18:29:14 -567.949189 0.0000 BFGS: 93 18:29:14 -567.949189 0.0000 BFGS: 94 18:29:15 -567.949189 0.0000 BFGS: 95 18:29:16 -567.949189 0.0000 BFGS: 96 18:29:16 -567.949189 0.0000 BFGS: 97 18:29:16 -567.949189 0.0000 BFGS: 98 18:29:16 -567.949189 0.0000 BFGS: 99 18:29:17 -567.949189 0.0000 BFGS: 100 18:29:17 -567.949189 0.0000 BFGS: 101 18:29:18 -567.949189 0.0000 BFGS: 102 18:29:18 -567.949189 0.0000 BFGS: 103 18:29:19 -567.949189 0.0000 BFGS: 104 18:29:19 -567.949189 0.0000 BFGS: 105 18:29:20 -567.949189 0.0000 BFGS: 106 18:29:20 -567.949189 0.0000 BFGS: 107 18:29:21 -567.949189 0.0000 BFGS: 108 18:29:21 -567.949189 0.0000 BFGS: 109 18:29:22 -567.949189 0.0000 BFGS: 110 18:29:22 -567.949189 0.0000 Minimization converged after 110 steps. Maximum force component: 5.393762503702274e-09 eV/Angstrom Maximum stress component: 1.2714085033761563e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[0. 0. 0. ] [0. 0.5 0.5 ] [0.5 0.5 0. ] [0.5 0. 0.5 ] [0.75 0.25 0.75 ] [0.25 0.25 0.25 ] [0.25 0.75 0.75 ] [0.75 0.75 0.25 ] [0.34142636 0.34142636 0.34142636] [0.65857364 0.15857364 0.84142636] [0.15857364 0.84142636 0.65857364] [0.84142636 0.65857364 0.15857364] [0.09142636 0.59142636 0.40857364] [0.90857364 0.90857364 0.90857364] [0.59142636 0.40857364 0.09142636] [0.40857364 0.09142636 0.59142636] [0.59142636 0.09142636 0.40857364] [0.09142636 0.40857364 0.59142636] [0.40857364 0.59142636 0.09142636] [0.15857364 0.65857364 0.84142636] [0.65857364 0.84142636 0.15857364] [0.84142636 0.15857364 0.65857364] [0.34142636 0.84142636 0.84142636] [0.65857364 0.65857364 0.34142636] [0.15857364 0.34142636 0.15857364] [0.09142636 0.09142636 0.90857364] [0.90857364 0.40857364 0.40857364] [0.59142636 0.90857364 0.59142636] [0.59142636 0.59142636 0.90857364] [0.09142636 0.90857364 0.09142636] [0.15857364 0.15857364 0.34142636] [0.65857364 0.34142636 0.65857364] [0.84142636 0.34142636 0.84142636] [0.34142636 0.65857364 0.65857364] [0.40857364 0.90857364 0.40857364] [0.90857364 0.09142636 0.09142636] [0.90857364 0.59142636 0.59142636] [0.34142636 0.15857364 0.15857364] [0.84142636 0.84142636 0.34142636] [0.40857364 0.40857364 0.90857364] [0.69253361 0.69253361 0.49479471] [0.30746639 0.80746639 0.99479471] [0.80746639 0.19253361 0.50520529] [0.19253361 0.30746639 0.00520529] [0.49479471 0.69253361 0.69253361] [0.99479471 0.30746639 0.80746639] [0.50520529 0.80746639 0.19253361] [0.00520529 0.19253361 0.30746639] [0.69253361 0.49479471 0.69253361] [0.80746639 0.99479471 0.30746639] [0.19253361 0.50520529 0.80746639] [0.30746639 0.00520529 0.19253361] [0.44253361 0.94253361 0.25520529] [0.55746639 0.55746639 0.75520529] [0.94253361 0.05746639 0.24479471] [0.05746639 0.44253361 0.74479471] [0.44253361 0.74479471 0.05746639] [0.05746639 0.24479471 0.94253361] [0.55746639 0.75520529 0.55746639] [0.94253361 0.25520529 0.44253361] [0.24479471 0.94253361 0.05746639] [0.74479471 0.05746639 0.44253361] [0.25520529 0.44253361 0.94253361] [0.75520529 0.55746639 0.55746639] [0.94253361 0.44253361 0.25520529] [0.44253361 0.05746639 0.74479471] [0.05746639 0.94253361 0.24479471] [0.25520529 0.94253361 0.44253361] [0.74479471 0.44253361 0.05746639] [0.24479471 0.05746639 0.94253361] [0.44253361 0.25520529 0.94253361] [0.05746639 0.74479471 0.44253361] [0.94253361 0.24479471 0.05746639] [0.80746639 0.30746639 0.99479471] [0.30746639 0.19253361 0.00520529] [0.19253361 0.80746639 0.50520529] [0.80746639 0.50520529 0.19253361] [0.19253361 0.00520529 0.30746639] [0.30746639 0.99479471 0.80746639] [0.00520529 0.30746639 0.19253361] [0.50520529 0.19253361 0.80746639] [0.99479471 0.80746639 0.30746639] [0.69253361 0.19253361 0.99479471] [0.30746639 0.30746639 0.49479471] [0.80746639 0.69253361 0.00520529] [0.49479471 0.19253361 0.19253361] [0.50520529 0.30746639 0.69253361] [0.00520529 0.69253361 0.80746639] [0.69253361 0.99479471 0.19253361] [0.80746639 0.49479471 0.80746639] [0.30746639 0.50520529 0.69253361] [0.44253361 0.44253361 0.75520529] [0.55746639 0.05746639 0.25520529] [0.94253361 0.55746639 0.74479471] [0.44253361 0.24479471 0.55746639] [0.55746639 0.25520529 0.05746639] [0.94253361 0.75520529 0.94253361] [0.24479471 0.44253361 0.55746639] [0.74479471 0.55746639 0.94253361] [0.75520529 0.05746639 0.05746639] [0.94253361 0.94253361 0.75520529] [0.44253361 0.55746639 0.24479471] [0.74479471 0.94253361 0.55746639] [0.24479471 0.55746639 0.44253361] [0.44253361 0.75520529 0.44253361] [0.94253361 0.74479471 0.55746639] [0.80746639 0.80746639 0.49479471] [0.30746639 0.69253361 0.50520529] [0.80746639 0.00520529 0.69253361] [0.30746639 0.49479471 0.30746639] [0.00520529 0.80746639 0.69253361] [0.50520529 0.69253361 0.30746639] [0.19253361 0.69253361 0.99479471] [0.69253361 0.30746639 0.50520529] [0.99479471 0.69253361 0.19253361] [0.49479471 0.30746639 0.30746639] [0.19253361 0.49479471 0.19253361] [0.69253361 0.50520529 0.30746639] [0.05746639 0.55746639 0.25520529] [0.55746639 0.44253361 0.24479471] [0.55746639 0.24479471 0.44253361] [0.05746639 0.75520529 0.05746639] [0.75520529 0.44253361 0.44253361] [0.25520529 0.55746639 0.05746639] [0.55746639 0.94253361 0.74479471] [0.75520529 0.94253361 0.94253361] [0.55746639 0.74479471 0.94253361] [0.69253361 0.80746639 0.00520529] [0.69253361 0.00520529 0.80746639] [0.49479471 0.80746639 0.80746639] [0.19253361 0.19253361 0.49479471] [0.99479471 0.19253361 0.69253361] [0.19253361 0.99479471 0.69253361] [0.05746639 0.05746639 0.75520529] [0.05746639 0.25520529 0.55746639] [0.25520529 0.05746639 0.55746639]] cellpar = Cell([[14.965510475293177, 1.0932713434527678e-32, 5.040638996021713e-33], [1.6992820086734498e-32, 14.965510475293177, 2.06916230324083e-19], [-5.020069535149218e-33, 2.0691623032409947e-19, 14.965510475293177]]) forces = [[ 4.91904423e-31 1.96761769e-30 1.32199314e-30] [-3.44333096e-30 -4.12738555e-30 -2.21356990e-30] [ 1.35273716e-30 3.58936508e-30 1.90612964e-30] [-1.59868937e-30 -7.37856634e-31 -1.22976106e-30] [ 2.52101017e-30 -1.66017743e-30 5.22648449e-31] [-3.16663472e-30 1.36810918e-30 -1.92352823e-30] [ 3.05903063e-30 9.53064819e-31 3.38184290e-31] [-2.59018422e-30 2.33654601e-30 -1.01455287e-30] [-5.39376250e-09 -5.39376250e-09 -5.39376250e-09] [ 5.39376250e-09 5.39376250e-09 -5.39376250e-09] [ 5.39376250e-09 -5.39376250e-09 5.39376250e-09] [-5.39376250e-09 5.39376250e-09 5.39376250e-09] [-5.39376250e-09 -5.39376250e-09 5.39376250e-09] [ 5.39376250e-09 5.39376250e-09 5.39376250e-09] [-5.39376250e-09 5.39376250e-09 -5.39376250e-09] [ 5.39376250e-09 -5.39376250e-09 -5.39376250e-09] [-5.39376250e-09 -5.39376250e-09 5.39376250e-09] [-5.39376250e-09 5.39376250e-09 -5.39376250e-09] [ 5.39376250e-09 -5.39376250e-09 -5.39376250e-09] [ 5.39376250e-09 5.39376250e-09 -5.39376250e-09] [ 5.39376250e-09 -5.39376250e-09 5.39376250e-09] [-5.39376250e-09 5.39376250e-09 5.39376250e-09] [-5.39376250e-09 -5.39376250e-09 -5.39376250e-09] [ 5.39376250e-09 5.39376250e-09 -5.39376250e-09] [ 5.39376250e-09 -5.39376250e-09 5.39376250e-09] [-5.39376250e-09 -5.39376250e-09 5.39376250e-09] [ 5.39376250e-09 5.39376250e-09 5.39376250e-09] [-5.39376250e-09 5.39376250e-09 -5.39376250e-09] [-5.39376250e-09 -5.39376250e-09 5.39376250e-09] [-5.39376250e-09 5.39376250e-09 -5.39376250e-09] [ 5.39376250e-09 5.39376250e-09 -5.39376250e-09] [ 5.39376250e-09 -5.39376250e-09 5.39376250e-09] [-5.39376250e-09 -5.39376250e-09 -5.39376250e-09] [-5.39376250e-09 5.39376250e-09 5.39376250e-09] [ 5.39376250e-09 5.39376250e-09 5.39376250e-09] [ 5.39376250e-09 -5.39376250e-09 -5.39376250e-09] [ 5.39376250e-09 -5.39376250e-09 -5.39376250e-09] [-5.39376250e-09 5.39376250e-09 5.39376250e-09] [-5.39376250e-09 -5.39376250e-09 -5.39376250e-09] [ 5.39376250e-09 5.39376250e-09 5.39376250e-09] [ 1.32956549e-09 1.32956549e-09 -4.33313581e-09] [-1.32956549e-09 -1.32956549e-09 -4.33313581e-09] [-1.32956549e-09 1.32956549e-09 4.33313581e-09] [ 1.32956549e-09 -1.32956549e-09 4.33313581e-09] [-4.33313581e-09 1.32956549e-09 1.32956549e-09] [-4.33313581e-09 -1.32956549e-09 -1.32956549e-09] [ 4.33313581e-09 -1.32956549e-09 1.32956549e-09] [ 4.33313581e-09 1.32956549e-09 -1.32956549e-09] [ 1.32956549e-09 -4.33313581e-09 1.32956549e-09] [-1.32956549e-09 -4.33313581e-09 -1.32956549e-09] [ 1.32956549e-09 4.33313581e-09 -1.32956549e-09] [-1.32956549e-09 4.33313581e-09 1.32956549e-09] [ 1.32956549e-09 1.32956549e-09 4.33313581e-09] [-1.32956549e-09 -1.32956549e-09 4.33313581e-09] [ 1.32956549e-09 -1.32956549e-09 -4.33313581e-09] [-1.32956549e-09 1.32956549e-09 -4.33313581e-09] [ 1.32956549e-09 -4.33313581e-09 -1.32956549e-09] [-1.32956549e-09 -4.33313581e-09 1.32956549e-09] [-1.32956549e-09 4.33313581e-09 -1.32956549e-09] [ 1.32956549e-09 4.33313581e-09 1.32956549e-09] [-4.33313581e-09 1.32956549e-09 -1.32956549e-09] [-4.33313581e-09 -1.32956549e-09 1.32956549e-09] [ 4.33313581e-09 1.32956549e-09 1.32956549e-09] [ 4.33313581e-09 -1.32956549e-09 -1.32956549e-09] [ 1.32956549e-09 1.32956549e-09 4.33313581e-09] [ 1.32956549e-09 -1.32956549e-09 -4.33313581e-09] [-1.32956549e-09 1.32956549e-09 -4.33313581e-09] [ 4.33313581e-09 1.32956549e-09 1.32956549e-09] [-4.33313581e-09 1.32956549e-09 -1.32956549e-09] [-4.33313581e-09 -1.32956549e-09 1.32956549e-09] [ 1.32956549e-09 4.33313581e-09 1.32956549e-09] [-1.32956549e-09 -4.33313581e-09 1.32956549e-09] [ 1.32956549e-09 -4.33313581e-09 -1.32956549e-09] [-1.32956549e-09 -1.32956549e-09 -4.33313581e-09] [-1.32956549e-09 1.32956549e-09 4.33313581e-09] [ 1.32956549e-09 -1.32956549e-09 4.33313581e-09] [-1.32956549e-09 4.33313581e-09 1.32956549e-09] [ 1.32956549e-09 4.33313581e-09 -1.32956549e-09] [-1.32956549e-09 -4.33313581e-09 -1.32956549e-09] [ 4.33313581e-09 -1.32956549e-09 1.32956549e-09] [ 4.33313581e-09 1.32956549e-09 -1.32956549e-09] [-4.33313581e-09 -1.32956549e-09 -1.32956549e-09] [ 1.32956549e-09 1.32956549e-09 -4.33313581e-09] [-1.32956549e-09 -1.32956549e-09 -4.33313581e-09] [-1.32956549e-09 1.32956549e-09 4.33313581e-09] [-4.33313581e-09 1.32956549e-09 1.32956549e-09] [ 4.33313581e-09 -1.32956549e-09 1.32956549e-09] [ 4.33313581e-09 1.32956549e-09 -1.32956549e-09] [ 1.32956549e-09 -4.33313581e-09 1.32956549e-09] [-1.32956549e-09 -4.33313581e-09 -1.32956549e-09] [-1.32956549e-09 4.33313581e-09 1.32956549e-09] [ 1.32956549e-09 1.32956549e-09 4.33313581e-09] [-1.32956549e-09 -1.32956549e-09 4.33313581e-09] [ 1.32956549e-09 -1.32956549e-09 -4.33313581e-09] [ 1.32956549e-09 -4.33313581e-09 -1.32956549e-09] [-1.32956549e-09 4.33313581e-09 -1.32956549e-09] [ 1.32956549e-09 4.33313581e-09 1.32956549e-09] [-4.33313581e-09 1.32956549e-09 -1.32956549e-09] [-4.33313581e-09 -1.32956549e-09 1.32956549e-09] [ 4.33313581e-09 -1.32956549e-09 -1.32956549e-09] [ 1.32956549e-09 1.32956549e-09 4.33313581e-09] [ 1.32956549e-09 -1.32956549e-09 -4.33313581e-09] [-4.33313581e-09 1.32956549e-09 -1.32956549e-09] [-4.33313581e-09 -1.32956549e-09 1.32956549e-09] [ 1.32956549e-09 4.33313581e-09 1.32956549e-09] [ 1.32956549e-09 -4.33313581e-09 -1.32956549e-09] [-1.32956549e-09 -1.32956549e-09 -4.33313581e-09] [-1.32956549e-09 1.32956549e-09 4.33313581e-09] [-1.32956549e-09 4.33313581e-09 1.32956549e-09] [-1.32956549e-09 -4.33313581e-09 -1.32956549e-09] [ 4.33313581e-09 -1.32956549e-09 1.32956549e-09] [ 4.33313581e-09 1.32956549e-09 -1.32956549e-09] [ 1.32956549e-09 1.32956549e-09 -4.33313581e-09] [ 1.32956549e-09 -1.32956549e-09 4.33313581e-09] [-4.33313581e-09 1.32956549e-09 1.32956549e-09] [-4.33313581e-09 -1.32956549e-09 -1.32956549e-09] [ 1.32956549e-09 -4.33313581e-09 1.32956549e-09] [ 1.32956549e-09 4.33313581e-09 -1.32956549e-09] [-1.32956549e-09 -1.32956549e-09 4.33313581e-09] [-1.32956549e-09 1.32956549e-09 -4.33313581e-09] [-1.32956549e-09 -4.33313581e-09 1.32956549e-09] [-1.32956549e-09 4.33313581e-09 -1.32956549e-09] [ 4.33313581e-09 1.32956549e-09 1.32956549e-09] [ 4.33313581e-09 -1.32956549e-09 -1.32956549e-09] [-1.32956549e-09 1.32956549e-09 -4.33313581e-09] [ 4.33313581e-09 1.32956549e-09 1.32956549e-09] [-1.32956549e-09 -4.33313581e-09 1.32956549e-09] [ 1.32956549e-09 -1.32956549e-09 4.33313581e-09] [ 1.32956549e-09 4.33313581e-09 -1.32956549e-09] [-4.33313581e-09 -1.32956549e-09 -1.32956549e-09] [ 1.32956549e-09 1.32956549e-09 -4.33313581e-09] [-4.33313581e-09 1.32956549e-09 1.32956549e-09] [ 1.32956549e-09 -4.33313581e-09 1.32956549e-09] [-1.32956549e-09 -1.32956549e-09 4.33313581e-09] [-1.32956549e-09 4.33313581e-09 -1.32956549e-09] [ 4.33313581e-09 -1.32956549e-09 -1.32956549e-09]] stress = [1.27140850e-10 1.27140850e-10 1.27140850e-10 2.56719733e-29 1.46759465e-34 1.87419833e-53] energy per atom = -4.176096976975129 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1