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 16:00:02 -464.512973 0.647636 BFGS: 1 16:00:02 -464.558087 0.682051 BFGS: 2 16:00:03 -464.713519 0.752269 BFGS: 3 16:00:03 -464.940469 0.992656 BFGS: 4 16:00:03 -465.879983 2.195626 BFGS: 5 16:00:03 -469.469304 4.376943 BFGS: 6 16:00:03 -478.783188 6.847269 BFGS: 7 16:00:03 -490.724934 7.526303 BFGS: 8 16:00:03 -501.987392 5.962830 BFGS: 9 16:00:03 -509.222368 2.475773 BFGS: 10 16:00:04 -510.921457 0.907150 BFGS: 11 16:00:04 -511.382259 0.913425 BFGS: 12 16:00:04 -512.661168 0.933956 BFGS: 13 16:00:04 -513.441105 0.946824 BFGS: 14 16:00:04 -513.830889 0.950931 BFGS: 15 16:00:04 -514.035560 0.948111 BFGS: 16 16:00:04 -514.178894 0.940893 BFGS: 17 16:00:05 -514.300036 0.930769 BFGS: 18 16:00:05 -514.412557 0.918715 BFGS: 19 16:00:05 -514.521823 0.905429 BFGS: 20 16:00:05 -514.629885 0.891414 BFGS: 21 16:00:05 -514.737292 0.877039 BFGS: 22 16:00:05 -514.843957 0.862579 BFGS: 23 16:00:06 -514.949669 0.848230 BFGS: 24 16:00:06 -515.054325 0.834124 BFGS: 25 16:00:06 -515.157959 0.820336 BFGS: 26 16:00:06 -515.260697 0.806902 BFGS: 27 16:00:06 -515.362703 0.793833 BFGS: 28 16:00:06 -515.464147 0.781122 BFGS: 29 16:00:06 -515.565177 0.768752 BFGS: 30 16:00:06 -515.665919 0.756703 BFGS: 31 16:00:07 -515.766467 0.744952 BFGS: 32 16:00:07 -515.866894 0.733477 BFGS: 33 16:00:07 -515.967247 0.722256 BFGS: 34 16:00:07 -516.067557 0.711269 BFGS: 35 16:00:07 -516.167839 0.700497 BFGS: 36 16:00:07 -516.268098 0.689923 BFGS: 37 16:00:07 -516.368326 0.679531 BFGS: 38 16:00:07 -516.468510 0.669307 BFGS: 39 16:00:07 -516.568630 0.659237 BFGS: 40 16:00:08 -516.668660 0.649310 BFGS: 41 16:00:08 -516.768571 0.639515 BFGS: 42 16:00:08 -516.868329 0.629840 BFGS: 43 16:00:08 -516.967899 0.620277 BFGS: 44 16:00:08 -517.067244 0.610817 BFGS: 45 16:00:09 -517.166322 0.601451 BFGS: 46 16:00:09 -517.265093 0.592172 BFGS: 47 16:00:09 -517.363514 0.582972 BFGS: 48 16:00:09 -517.461540 0.573845 BFGS: 49 16:00:09 -517.559127 0.564784 BFGS: 50 16:00:09 -517.656228 0.555782 BFGS: 51 16:00:09 -517.752799 0.546835 BFGS: 52 16:00:09 -517.848792 0.537937 BFGS: 53 16:00:09 -517.944161 0.529081 BFGS: 54 16:00:09 -518.038858 0.520264 BFGS: 55 16:00:10 -518.132838 0.511480 BFGS: 56 16:00:10 -518.226054 0.502725 BFGS: 57 16:00:10 -518.318459 0.493995 BFGS: 58 16:00:10 -518.410007 0.485284 BFGS: 59 16:00:10 -518.500654 0.476590 BFGS: 60 16:00:10 -518.590354 0.467908 BFGS: 61 16:00:10 -518.679063 0.459234 BFGS: 62 16:00:10 -518.766737 0.450566 BFGS: 63 16:00:10 -518.853334 0.441900 BFGS: 64 16:00:11 -518.938812 0.433232 BFGS: 65 16:00:11 -519.023129 0.424559 BFGS: 66 16:00:11 -519.106244 0.415880 BFGS: 67 16:00:11 -519.188119 0.407190 BFGS: 68 16:00:11 -519.268715 0.398487 BFGS: 69 16:00:11 -519.347994 0.389769 BFGS: 70 16:00:11 -519.425920 0.381033 BFGS: 71 16:00:11 -519.502455 0.372278 BFGS: 72 16:00:11 -519.577566 0.363500 BFGS: 73 16:00:11 -519.651218 0.354698 BFGS: 74 16:00:12 -519.723378 0.345869 BFGS: 75 16:00:12 -519.794013 0.337013 BFGS: 76 16:00:12 -519.863093 0.328126 BFGS: 77 16:00:12 -519.930585 0.319208 BFGS: 78 16:00:12 -519.996460 0.310257 BFGS: 79 16:00:12 -520.060690 0.301271 BFGS: 80 16:00:12 -520.123245 0.292249 BFGS: 81 16:00:12 -520.184097 0.283190 BFGS: 82 16:00:12 -520.243220 0.274092 BFGS: 83 16:00:12 -520.300587 0.264954 BFGS: 84 16:00:13 -520.356172 0.255774 BFGS: 85 16:00:13 -520.409950 0.246553 BFGS: 86 16:00:13 -520.461896 0.237288 BFGS: 87 16:00:13 -520.511986 0.227978 BFGS: 88 16:00:13 -520.560196 0.218624 BFGS: 89 16:00:13 -520.606503 0.209223 BFGS: 90 16:00:13 -520.650884 0.199776 BFGS: 91 16:00:13 -520.693317 0.190280 BFGS: 92 16:00:14 -520.733779 0.180736 BFGS: 93 16:00:14 -520.772248 0.171143 BFGS: 94 16:00:14 -520.808704 0.161500 BFGS: 95 16:00:14 -520.843125 0.151807 BFGS: 96 16:00:14 -520.875490 0.142062 BFGS: 97 16:00:14 -520.905779 0.132265 BFGS: 98 16:00:14 -520.933970 0.122417 BFGS: 99 16:00:15 -520.960043 0.112515 BFGS: 100 16:00:15 -520.983979 0.102561 BFGS: 101 16:00:15 -521.005756 0.092553 BFGS: 102 16:00:15 -521.025355 0.082491 BFGS: 103 16:00:15 -521.042754 0.072375 BFGS: 104 16:00:15 -521.057935 0.062205 BFGS: 105 16:00:15 -521.070875 0.051981 BFGS: 106 16:00:15 -521.081555 0.041702 BFGS: 107 16:00:16 -521.089951 0.031370 BFGS: 108 16:00:16 -521.096041 0.020985 BFGS: 109 16:00:16 -521.099800 0.010550 BFGS: 110 16:00:16 -521.101198 0.001897 BFGS: 111 16:00:16 -521.101207 0.001218 BFGS: 112 16:00:16 -521.101209 0.001085 BFGS: 113 16:00:17 -521.101214 0.000280 BFGS: 114 16:00:17 -521.101215 0.000196 BFGS: 115 16:00:17 -521.101215 0.000089 BFGS: 116 16:00:18 -521.101215 0.000039 BFGS: 117 16:00:18 -521.101215 0.000004 BFGS: 118 16:00:18 -521.101215 0.000001 BFGS: 119 16:00:18 -521.101215 0.000000 BFGS: 120 16:00:18 -521.101215 0.000000 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 16:01:41 -562.117124 0.909018 BFGS: 1 16:01:41 -562.214302 0.904380 BFGS: 2 16:01:41 -562.499988 0.886310 BFGS: 3 16:01:42 -562.686796 0.867953 BFGS: 4 16:01:42 -562.807689 0.850037 BFGS: 5 16:01:42 -562.892914 0.833168 BFGS: 6 16:01:43 -562.965478 0.817622 BFGS: 7 16:01:43 -563.037656 0.803284 BFGS: 8 16:01:43 -563.113753 0.789886 BFGS: 9 16:01:43 -563.194567 0.777190 BFGS: 10 16:01:44 -563.279771 0.765021 BFGS: 11 16:01:44 -563.368774 0.753258 BFGS: 12 16:01:44 -563.460983 0.741813 BFGS: 13 16:01:44 -563.555876 0.730626 BFGS: 14 16:01:44 -563.653002 0.719648 BFGS: 15 16:01:44 -563.751974 0.708846 BFGS: 16 16:01:45 -563.852454 0.698190 BFGS: 17 16:01:45 -563.954144 0.687657 BFGS: 18 16:01:45 -564.056775 0.677229 BFGS: 19 16:01:45 -564.160102 0.666888 BFGS: 20 16:01:45 -564.263900 0.656622 BFGS: 21 16:01:45 -564.367961 0.646416 BFGS: 22 16:01:45 -564.472090 0.636260 BFGS: 23 16:01:45 -564.576107 0.626143 BFGS: 24 16:01:45 -564.679844 0.616058 BFGS: 25 16:01:46 -564.783144 0.605994 BFGS: 26 16:01:46 -564.885863 0.595946 BFGS: 27 16:01:46 -564.987866 0.585906 BFGS: 28 16:01:46 -565.089030 0.575867 BFGS: 29 16:01:46 -565.189240 0.565825 BFGS: 30 16:01:46 -565.288392 0.555775 BFGS: 31 16:01:46 -565.386390 0.545711 BFGS: 32 16:01:46 -565.483147 0.535630 BFGS: 33 16:01:47 -565.578584 0.525527 BFGS: 34 16:01:47 -565.672628 0.515401 BFGS: 35 16:01:47 -565.765213 0.505246 BFGS: 36 16:01:47 -565.856281 0.495062 BFGS: 37 16:01:47 -565.945777 0.484845 BFGS: 38 16:01:47 -566.033652 0.474594 BFGS: 39 16:01:47 -566.119861 0.464306 BFGS: 40 16:01:48 -566.204365 0.453979 BFGS: 41 16:01:48 -566.287127 0.443613 BFGS: 42 16:01:48 -566.368113 0.433206 BFGS: 43 16:01:48 -566.447293 0.422756 BFGS: 44 16:01:48 -566.524638 0.412262 BFGS: 45 16:01:48 -566.600124 0.401724 BFGS: 46 16:01:48 -566.673727 0.391140 BFGS: 47 16:01:48 -566.745424 0.380510 BFGS: 48 16:01:48 -566.815196 0.369833 BFGS: 49 16:01:49 -566.883024 0.359108 BFGS: 50 16:01:49 -566.948890 0.348335 BFGS: 51 16:01:49 -567.012777 0.337514 BFGS: 52 16:01:49 -567.074671 0.326643 BFGS: 53 16:01:49 -567.134556 0.315722 BFGS: 54 16:01:49 -567.192418 0.304751 BFGS: 55 16:01:49 -567.248244 0.293730 BFGS: 56 16:01:49 -567.302021 0.282658 BFGS: 57 16:01:49 -567.353736 0.271535 BFGS: 58 16:01:50 -567.403378 0.260360 BFGS: 59 16:01:50 -567.450934 0.249134 BFGS: 60 16:01:50 -567.496394 0.237856 BFGS: 61 16:01:50 -567.539746 0.226526 BFGS: 62 16:01:50 -567.580980 0.215143 BFGS: 63 16:01:51 -567.620084 0.203708 BFGS: 64 16:01:51 -567.657048 0.192220 BFGS: 65 16:01:51 -567.691862 0.180679 BFGS: 66 16:01:51 -567.724515 0.169085 BFGS: 67 16:01:51 -567.754997 0.157438 BFGS: 68 16:01:51 -567.783299 0.145737 BFGS: 69 16:01:52 -567.809410 0.133982 BFGS: 70 16:01:52 -567.833319 0.122174 BFGS: 71 16:01:52 -567.855018 0.110312 BFGS: 72 16:01:52 -567.874496 0.098395 BFGS: 73 16:01:53 -567.891743 0.086424 BFGS: 74 16:01:53 -567.906749 0.074398 BFGS: 75 16:01:53 -567.919505 0.062318 BFGS: 76 16:01:53 -567.930000 0.050183 BFGS: 77 16:01:53 -567.938225 0.037993 BFGS: 78 16:01:53 -567.944170 0.025748 BFGS: 79 16:01:53 -567.947825 0.013447 BFGS: 80 16:01:53 -567.949180 0.001090 BFGS: 81 16:01:53 -567.949189 0.000217 BFGS: 82 16:01:54 -567.949189 0.000146 BFGS: 83 16:01:54 -567.949189 0.000007 BFGS: 84 16:01:54 -567.949189 0.000005 BFGS: 85 16:01:54 -567.949189 0.000000 BFGS: 86 16:01:54 -567.949189 0.000000 BFGS: 87 16:01:55 -567.949189 0.000000 BFGS: 88 16:01:55 -567.949189 0.000000 BFGS: 89 16:01:55 -567.949189 0.000000 BFGS: 90 16:01:55 -567.949189 0.000000 BFGS: 91 16:01:55 -567.949189 0.000000 BFGS: 92 16:01:55 -567.949189 0.000000 BFGS: 93 16:01:56 -567.949189 0.000000 BFGS: 94 16:01:56 -567.949189 0.000000 BFGS: 95 16:01:56 -567.949189 0.000000 BFGS: 96 16:01:56 -567.949189 0.000000 BFGS: 97 16:01:56 -567.949189 0.000000 BFGS: 98 16:01:56 -567.949189 0.000000 BFGS: 99 16:01:57 -567.949189 0.000000 BFGS: 100 16:01:57 -567.949189 0.000000 BFGS: 101 16:01:57 -567.949189 0.000000 BFGS: 102 16:01:57 -567.949189 0.000000 BFGS: 103 16:01:57 -567.949189 0.000000 BFGS: 104 16:01:57 -567.949189 0.000000 BFGS: 105 16:01:57 -567.949189 0.000000 BFGS: 106 16:01:57 -567.949189 0.000000 BFGS: 107 16:01:57 -567.949189 0.000000 BFGS: 108 16:01:58 -567.949189 0.000000 BFGS: 109 16:01:58 -567.949189 0.000000 BFGS: 110 16:01:58 -567.949189 0.000000 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