element(s): ['O'] AFLOW prototype label: A_hR2_166_c Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.6456414', '3.197122', '0.052910347'] Parameter values for parameter set 1: ['3.4437661', '3.3578167', '0.053331807'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0. 0. 0.55291035]] spacegroup = 166 cell = [[3.6456, 0, 0], [-1.8228, 3.1571822120365, 0], [0, 0, 11.6556]] ========================================= Step Time Energy fmax BFGS: 0 15:04:31 99.410413 179.474436 BFGS: 1 15:04:31 57.583763 92.435825 BFGS: 2 15:04:31 48.740000 75.648578 BFGS: 3 15:04:31 42.603960 64.335008 BFGS: 4 15:04:31 37.823300 55.713671 BFGS: 5 15:04:31 33.903614 48.777164 BFGS: 6 15:04:31 30.597462 43.025402 BFGS: 7 15:04:31 27.758388 38.164701 BFGS: 8 15:04:31 25.290046 34.003325 BFGS: 9 15:04:31 23.124331 30.406762 BFGS: 10 15:04:31 21.210594 27.275714 BFGS: 11 15:04:31 19.509747 24.534103 BFGS: 12 15:04:31 17.990781 22.122005 BFGS: 13 15:04:31 16.628579 19.991214 BFGS: 14 15:04:31 15.402462 18.102312 BFGS: 15 15:04:31 14.295186 16.422646 BFGS: 16 15:04:31 13.292224 14.924887 BFGS: 17 15:04:31 12.381235 13.585961 BFGS: 18 15:04:31 11.551659 12.386253 BFGS: 19 15:04:31 10.794407 11.308983 BFGS: 20 15:04:31 10.101616 10.339723 BFGS: 21 15:04:31 9.466453 9.466010 BFGS: 22 15:04:31 8.882956 8.677037 BFGS: 23 15:04:31 8.345903 7.963397 BFGS: 24 15:04:31 7.850709 7.316876 BFGS: 25 15:04:31 7.393329 6.730277 BFGS: 26 15:04:31 6.970194 6.197284 BFGS: 27 15:04:31 6.578137 5.712331 BFGS: 28 15:04:31 6.214348 5.270507 BFGS: 29 15:04:31 5.876325 4.867468 BFGS: 30 15:04:31 5.561834 4.499363 BFGS: 31 15:04:31 5.268879 4.162769 BFGS: 32 15:04:31 4.995671 3.854643 BFGS: 33 15:04:31 4.740566 3.571363 BFGS: 34 15:04:31 4.502070 3.311255 BFGS: 35 15:04:31 4.278655 3.072583 BFGS: 36 15:04:31 4.069279 2.853716 BFGS: 37 15:04:31 3.872813 2.652783 BFGS: 38 15:04:31 3.688238 2.468112 BFGS: 39 15:04:31 3.514634 2.298201 BFGS: 40 15:04:31 3.351168 2.141702 BFGS: 41 15:04:31 3.197084 1.997405 BFGS: 42 15:04:31 3.051700 1.864221 BFGS: 43 15:04:31 2.914392 1.741167 BFGS: 44 15:04:31 2.784594 1.627358 BFGS: 45 15:04:31 2.661790 1.521993 BFGS: 46 15:04:31 2.545509 1.424351 BFGS: 47 15:04:31 2.435321 1.333775 BFGS: 48 15:04:31 2.330832 1.249672 BFGS: 49 15:04:31 2.231681 1.171505 BFGS: 50 15:04:31 2.137537 1.098785 BFGS: 51 15:04:31 2.048096 1.031066 BFGS: 52 15:04:31 1.963078 0.967946 BFGS: 53 15:04:31 1.882225 0.909055 BFGS: 54 15:04:31 1.805301 0.854058 BFGS: 55 15:04:31 1.732086 0.802650 BFGS: 56 15:04:31 1.662377 0.754549 BFGS: 57 15:04:31 1.595987 0.709501 BFGS: 58 15:04:31 1.532742 0.674095 BFGS: 59 15:04:31 1.472481 0.644012 BFGS: 60 15:04:31 1.415054 0.615603 BFGS: 61 15:04:31 1.360323 0.588746 BFGS: 62 15:04:31 1.308157 0.563328 BFGS: 63 15:04:31 1.258436 0.539247 BFGS: 64 15:04:31 1.211048 0.516408 BFGS: 65 15:04:31 1.165887 0.494875 BFGS: 66 15:04:31 1.122641 0.476221 BFGS: 67 15:04:31 1.081044 0.458549 BFGS: 68 15:04:31 1.041018 0.441791 BFGS: 69 15:04:31 1.002489 0.425885 BFGS: 70 15:04:31 0.965391 0.410775 BFGS: 71 15:04:31 0.929661 0.396409 BFGS: 72 15:04:31 0.895237 0.382737 BFGS: 73 15:04:31 0.862066 0.369715 BFGS: 74 15:04:31 0.830095 0.357301 BFGS: 75 15:04:31 0.799275 0.345456 BFGS: 76 15:04:31 0.769560 0.334146 BFGS: 77 15:04:31 0.740907 0.323337 BFGS: 78 15:04:31 0.713275 0.312998 BFGS: 79 15:04:31 0.686626 0.303101 BFGS: 80 15:04:31 0.660923 0.293620 BFGS: 81 15:04:31 0.636132 0.284529 BFGS: 82 15:04:31 0.612222 0.275806 BFGS: 83 15:04:31 0.589161 0.267430 BFGS: 84 15:04:31 0.566921 0.259381 BFGS: 85 15:04:31 0.545474 0.251640 BFGS: 86 15:04:31 0.524795 0.244190 BFGS: 87 15:04:31 0.504859 0.237015 BFGS: 88 15:04:31 0.485643 0.230100 BFGS: 89 15:04:31 0.467123 0.223432 BFGS: 90 15:04:31 0.449280 0.216996 BFGS: 91 15:04:31 0.432094 0.210781 BFGS: 92 15:04:31 0.415544 0.204776 BFGS: 93 15:04:31 0.399613 0.198969 BFGS: 94 15:04:31 0.384283 0.193351 BFGS: 95 15:04:31 0.369538 0.187913 BFGS: 96 15:04:31 0.355362 0.182645 BFGS: 97 15:04:32 0.341739 0.177539 BFGS: 98 15:04:32 0.328656 0.172587 BFGS: 99 15:04:32 0.316097 0.167783 BFGS: 100 15:04:32 0.304050 0.163119 BFGS: 101 15:04:32 0.292501 0.158589 BFGS: 102 15:04:32 0.281439 0.154187 BFGS: 103 15:04:32 0.270851 0.149907 BFGS: 104 15:04:32 0.260695 0.145744 BFGS: 105 15:04:32 0.250838 0.141692 BFGS: 106 15:04:32 0.241257 0.137746 BFGS: 107 15:04:32 0.231946 0.133901 BFGS: 108 15:04:32 0.222897 0.130152 BFGS: 109 15:04:32 0.214105 0.126497 BFGS: 110 15:04:32 0.205561 0.122931 BFGS: 111 15:04:32 0.197261 0.119451 BFGS: 112 15:04:32 0.189199 0.116054 BFGS: 113 15:04:32 0.181368 0.112735 BFGS: 114 15:04:32 0.173763 0.109494 BFGS: 115 15:04:32 0.166379 0.106325 BFGS: 116 15:04:32 0.159211 0.103228 BFGS: 117 15:04:32 0.152254 0.100199 BFGS: 118 15:04:32 0.145503 0.097236 BFGS: 119 15:04:32 0.138954 0.094337 BFGS: 120 15:04:32 0.132602 0.091499 BFGS: 121 15:04:32 0.126444 0.088720 BFGS: 122 15:04:32 0.120475 0.085999 BFGS: 123 15:04:32 0.114691 0.083333 BFGS: 124 15:04:32 0.109089 0.080722 BFGS: 125 15:04:32 0.103665 0.078162 BFGS: 126 15:04:32 0.098415 0.075653 BFGS: 127 15:04:32 0.093335 0.073192 BFGS: 128 15:04:32 0.088424 0.070780 BFGS: 129 15:04:32 0.083676 0.068413 BFGS: 130 15:04:32 0.079090 0.066091 BFGS: 131 15:04:32 0.074662 0.063812 BFGS: 132 15:04:32 0.070390 0.061575 BFGS: 133 15:04:32 0.066270 0.059380 BFGS: 134 15:04:32 0.062299 0.057224 BFGS: 135 15:04:32 0.058476 0.055107 BFGS: 136 15:04:32 0.054797 0.053028 BFGS: 137 15:04:32 0.051260 0.050985 BFGS: 138 15:04:32 0.047862 0.048979 BFGS: 139 15:04:32 0.044601 0.047007 BFGS: 140 15:04:32 0.041475 0.045069 BFGS: 141 15:04:32 0.038481 0.043165 BFGS: 142 15:04:32 0.035618 0.041292 BFGS: 143 15:04:32 0.032882 0.039451 BFGS: 144 15:04:32 0.030273 0.037642 BFGS: 145 15:04:32 0.027787 0.035862 BFGS: 146 15:04:32 0.025423 0.034111 BFGS: 147 15:04:32 0.023179 0.032389 BFGS: 148 15:04:32 0.021053 0.030696 BFGS: 149 15:04:32 0.019043 0.029029 BFGS: 150 15:04:32 0.017147 0.027390 BFGS: 151 15:04:32 0.015364 0.025776 BFGS: 152 15:04:32 0.013691 0.024189 BFGS: 153 15:04:32 0.012128 0.022626 BFGS: 154 15:04:32 0.010672 0.021088 BFGS: 155 15:04:32 0.009321 0.019574 BFGS: 156 15:04:32 0.008075 0.018084 BFGS: 157 15:04:32 0.006932 0.016617 BFGS: 158 15:04:32 0.005889 0.015172 BFGS: 159 15:04:32 0.004946 0.013749 BFGS: 160 15:04:32 0.004101 0.012349 BFGS: 161 15:04:32 0.003353 0.010969 BFGS: 162 15:04:32 0.002699 0.009611 BFGS: 163 15:04:32 0.002140 0.009111 BFGS: 164 15:04:32 0.001673 0.009680 BFGS: 165 15:04:32 0.001296 0.010237 BFGS: 166 15:04:32 0.001010 0.010780 BFGS: 167 15:04:32 0.000805 0.010553 BFGS: 168 15:04:32 0.000632 0.009355 BFGS: 169 15:04:32 0.000482 0.008166 BFGS: 170 15:04:32 0.000352 0.006984 BFGS: 171 15:04:32 0.000244 0.005809 BFGS: 172 15:04:32 0.000156 0.004643 BFGS: 173 15:04:32 0.000088 0.003483 BFGS: 174 15:04:32 0.000039 0.002331 BFGS: 175 15:04:32 0.000010 0.001187 BFGS: 176 15:04:32 0.000000 0.000050 BFGS: 177 15:04:32 0.000000 0.000001 BFGS: 178 15:04:32 0.000000 0.000000 Minimization converged after 178 steps. Maximum force component: 9.676839664499576e-11 eV/Angstrom Maximum stress component: 9.244500315410694e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.14438122e-17 6.28876245e-17 6.00777503e-01] [4.72597431e-17 2.18432350e-16 3.99222497e-01] [6.66666667e-01 3.33333333e-01 9.34110836e-01] [6.66666667e-01 3.33333333e-01 7.32555831e-01] [3.33333333e-01 6.66666667e-01 2.67444169e-01] [3.33333333e-01 6.66666667e-01 6.58891641e-02]] cellpar = Cell([[6.912614594162587, -2.622236595036719e-17, 1.8370373122296566e-16], [-3.4563072970812936, 5.986499845115857, 1.9531297224844362e-16], [1.6240595035464096e-17, 1.4427861828296179e-15, 28.718160932832802]]) forces = [[-5.47294542e-29 -4.86159325e-27 -9.67683966e-11] [ 5.47293063e-29 4.86159299e-27 9.67683966e-11] [-5.47273833e-29 -4.86159274e-27 -9.67683966e-11] [ 5.47294542e-29 4.86159325e-27 9.67683966e-11] [-5.47293063e-29 -4.86159299e-27 -9.67683966e-11] [ 5.47273833e-29 4.86159274e-27 9.67683966e-11]] stress = [-5.14062166e-13 -5.14062166e-13 -9.24450032e-13 1.08830131e-30 9.27179463e-31 5.45194656e-29] energy per atom = 0.0 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0. 0. 0.55333181]] spacegroup = 166 cell = [[3.4438, 0, 0], [-1.7219, 2.9824182855528, 0], [0, 0, 11.5635]] ========================================= Step Time Energy fmax BFGS: 0 15:04:33 100.415150 179.455932 BFGS: 1 15:04:33 58.586500 92.401248 BFGS: 2 15:04:33 49.856158 75.862318 BFGS: 3 15:04:33 43.787794 64.706485 BFGS: 4 15:04:33 39.049836 56.195194 BFGS: 5 15:04:33 35.155804 49.337102 BFGS: 6 15:04:33 31.862624 43.640792 BFGS: 7 15:04:33 29.026703 38.818127 BFGS: 8 15:04:33 26.553756 34.681274 BFGS: 9 15:04:33 24.377252 31.098623 BFGS: 10 15:04:33 22.447783 27.973110 BFGS: 11 15:04:33 20.727262 25.230416 BFGS: 12 15:04:33 19.185501 22.812022 BFGS: 13 15:04:33 17.798059 20.670857 BFGS: 14 15:04:33 16.544817 18.768421 BFGS: 15 15:04:33 15.409000 17.072811 BFGS: 16 15:04:33 14.376470 15.557309 BFGS: 17 15:04:33 13.435210 14.199341 BFGS: 18 15:04:33 12.574931 12.979698 BFGS: 19 15:04:33 11.786770 11.881931 BFGS: 20 15:04:33 11.063050 10.891882 BFGS: 21 15:04:33 10.397091 9.997307 BFGS: 22 15:04:33 9.783056 9.187571 BFGS: 23 15:04:33 9.215828 8.453407 BFGS: 24 15:04:33 8.690901 7.786711 BFGS: 25 15:04:33 8.204300 7.180374 BFGS: 26 15:04:33 7.752505 6.628142 BFGS: 27 15:04:33 7.332390 6.124500 BFGS: 28 15:04:33 6.941174 5.664572 BFGS: 29 15:04:33 6.576376 5.244038 BFGS: 30 15:04:33 6.235777 4.859062 BFGS: 31 15:04:33 5.917390 4.506228 BFGS: 32 15:04:33 5.619428 4.182494 BFGS: 33 15:04:33 5.340285 3.885141 BFGS: 34 15:04:33 5.078513 3.611735 BFGS: 35 15:04:33 4.832804 3.360096 BFGS: 36 15:04:33 4.601973 3.128266 BFGS: 37 15:04:33 4.384691 2.914502 BFGS: 38 15:04:33 4.180137 2.717685 BFGS: 39 15:04:33 3.987371 2.536266 BFGS: 40 15:04:33 3.805466 2.367582 BFGS: 41 15:04:33 3.633629 2.211810 BFGS: 42 15:04:33 3.471148 2.067816 BFGS: 43 15:04:33 3.317371 1.934582 BFGS: 44 15:04:33 3.171708 1.811182 BFGS: 45 15:04:33 3.033617 1.696782 BFGS: 46 15:04:33 2.902602 1.590625 BFGS: 47 15:04:33 2.778210 1.492026 BFGS: 48 15:04:33 2.660025 1.400363 BFGS: 49 15:04:33 2.547666 1.315068 BFGS: 50 15:04:33 2.440780 1.235628 BFGS: 51 15:04:33 2.339044 1.161575 BFGS: 52 15:04:33 2.242160 1.092480 BFGS: 53 15:04:33 2.149853 1.027956 BFGS: 54 15:04:33 2.061869 0.967645 BFGS: 55 15:04:33 1.977972 0.911223 BFGS: 56 15:04:33 1.897945 0.858393 BFGS: 57 15:04:33 1.821585 0.808882 BFGS: 58 15:04:33 1.748706 0.762442 BFGS: 59 15:04:33 1.679131 0.718843 BFGS: 60 15:04:33 1.612701 0.679975 BFGS: 61 15:04:33 1.549263 0.650545 BFGS: 62 15:04:33 1.488676 0.622687 BFGS: 63 15:04:33 1.430810 0.596292 BFGS: 64 15:04:33 1.375541 0.571257 BFGS: 65 15:04:33 1.322754 0.547489 BFGS: 66 15:04:33 1.272342 0.524903 BFGS: 67 15:04:33 1.224204 0.503418 BFGS: 68 15:04:33 1.178246 0.482962 BFGS: 69 15:04:33 1.134378 0.463467 BFGS: 70 15:04:33 1.092483 0.445719 BFGS: 71 15:04:33 1.052187 0.429977 BFGS: 72 15:04:33 1.013343 0.414996 BFGS: 73 15:04:33 0.975891 0.400728 BFGS: 74 15:04:33 0.939773 0.387127 BFGS: 75 15:04:33 0.904937 0.374154 BFGS: 76 15:04:33 0.871330 0.361767 BFGS: 77 15:04:33 0.838906 0.349933 BFGS: 78 15:04:33 0.807620 0.338616 BFGS: 79 15:04:33 0.777429 0.327787 BFGS: 80 15:04:33 0.748293 0.317416 BFGS: 81 15:04:33 0.720175 0.307477 BFGS: 82 15:04:33 0.693039 0.297943 BFGS: 83 15:04:33 0.666850 0.288793 BFGS: 84 15:04:33 0.641578 0.280005 BFGS: 85 15:04:33 0.617191 0.271557 BFGS: 86 15:04:33 0.593662 0.263432 BFGS: 87 15:04:33 0.570961 0.255611 BFGS: 88 15:04:33 0.549064 0.248078 BFGS: 89 15:04:33 0.527946 0.240818 BFGS: 90 15:04:33 0.507583 0.233816 BFGS: 91 15:04:33 0.487952 0.227058 BFGS: 92 15:04:33 0.469033 0.220533 BFGS: 93 15:04:33 0.450805 0.214228 BFGS: 94 15:04:33 0.433249 0.208132 BFGS: 95 15:04:33 0.416345 0.202234 BFGS: 96 15:04:33 0.400076 0.196526 BFGS: 97 15:04:33 0.384425 0.190997 BFGS: 98 15:04:33 0.369376 0.185639 BFGS: 99 15:04:33 0.354913 0.180445 BFGS: 100 15:04:33 0.341022 0.175406 BFGS: 101 15:04:33 0.327686 0.170515 BFGS: 102 15:04:33 0.314894 0.165766 BFGS: 103 15:04:33 0.302631 0.161151 BFGS: 104 15:04:33 0.290885 0.156667 BFGS: 105 15:04:33 0.279643 0.152305 BFGS: 106 15:04:33 0.268894 0.148062 BFGS: 107 15:04:33 0.258626 0.143933 BFGS: 108 15:04:33 0.248809 0.139912 BFGS: 109 15:04:33 0.239294 0.135994 BFGS: 110 15:04:33 0.230045 0.132175 BFGS: 111 15:04:33 0.221054 0.128450 BFGS: 112 15:04:34 0.212316 0.124816 BFGS: 113 15:04:34 0.203823 0.121270 BFGS: 114 15:04:34 0.195570 0.117807 BFGS: 115 15:04:34 0.187552 0.114425 BFGS: 116 15:04:34 0.179762 0.111121 BFGS: 117 15:04:34 0.172196 0.107892 BFGS: 118 15:04:34 0.164849 0.104735 BFGS: 119 15:04:34 0.157715 0.101647 BFGS: 120 15:04:34 0.150790 0.098627 BFGS: 121 15:04:34 0.144070 0.095672 BFGS: 122 15:04:34 0.137549 0.092780 BFGS: 123 15:04:34 0.131225 0.089948 BFGS: 124 15:04:34 0.125092 0.087175 BFGS: 125 15:04:34 0.119147 0.084459 BFGS: 126 15:04:34 0.113386 0.081797 BFGS: 127 15:04:34 0.107806 0.079189 BFGS: 128 15:04:34 0.102402 0.076632 BFGS: 129 15:04:34 0.097171 0.074126 BFGS: 130 15:04:34 0.092111 0.071668 BFGS: 131 15:04:34 0.087217 0.069256 BFGS: 132 15:04:34 0.082487 0.066891 BFGS: 133 15:04:34 0.077918 0.064570 BFGS: 134 15:04:34 0.073506 0.062292 BFGS: 135 15:04:34 0.069248 0.060056 BFGS: 136 15:04:34 0.065143 0.057861 BFGS: 137 15:04:34 0.061187 0.055705 BFGS: 138 15:04:34 0.057378 0.053588 BFGS: 139 15:04:34 0.053713 0.051508 BFGS: 140 15:04:34 0.050189 0.049465 BFGS: 141 15:04:34 0.046805 0.047458 BFGS: 142 15:04:34 0.043557 0.045485 BFGS: 143 15:04:34 0.040444 0.043546 BFGS: 144 15:04:34 0.037463 0.041641 BFGS: 145 15:04:34 0.034612 0.039767 BFGS: 146 15:04:34 0.031890 0.037925 BFGS: 147 15:04:34 0.029293 0.036114 BFGS: 148 15:04:34 0.026820 0.034333 BFGS: 149 15:04:34 0.024469 0.032581 BFGS: 150 15:04:34 0.022238 0.030857 BFGS: 151 15:04:34 0.020125 0.029162 BFGS: 152 15:04:34 0.018128 0.027494 BFGS: 153 15:04:34 0.016246 0.025852 BFGS: 154 15:04:34 0.014477 0.024237 BFGS: 155 15:04:34 0.012818 0.022648 BFGS: 156 15:04:34 0.011269 0.021083 BFGS: 157 15:04:34 0.009828 0.019544 BFGS: 158 15:04:34 0.008493 0.018028 BFGS: 159 15:04:34 0.007262 0.016535 BFGS: 160 15:04:34 0.006135 0.015066 BFGS: 161 15:04:34 0.005108 0.013620 BFGS: 162 15:04:34 0.004182 0.012195 BFGS: 163 15:04:34 0.003355 0.010792 BFGS: 164 15:04:34 0.002625 0.009411 BFGS: 165 15:04:34 0.001990 0.008268 BFGS: 166 15:04:34 0.001450 0.007745 BFGS: 167 15:04:34 0.001003 0.007231 BFGS: 168 15:04:34 0.000648 0.006727 BFGS: 169 15:04:34 0.000383 0.006108 BFGS: 170 15:04:34 0.000194 0.004330 BFGS: 171 15:04:34 0.000069 0.002568 BFGS: 172 15:04:34 0.000007 0.000825 BFGS: 173 15:04:34 0.000000 0.000007 BFGS: 174 15:04:34 0.000000 0.000000 BFGS: 175 15:04:34 0.000000 0.000000 Minimization converged after 175 steps. Maximum force component: 1.9265397358250678e-13 eV/Angstrom Maximum stress component: 2.7882746147959704e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 0.00000000e+00 5.97699504e-01] [0.00000000e+00 7.44511949e-17 4.02300496e-01] [6.66666667e-01 3.33333333e-01 9.31032838e-01] [6.66666667e-01 3.33333333e-01 7.35633829e-01] [3.33333333e-01 6.66666667e-01 2.64366171e-01] [3.33333333e-01 6.66666667e-01 6.89671622e-02]] cellpar = Cell([[6.838765095993363, 1.756583031202127e-17, 3.329253881747383e-16], [-3.4193825479966815, 5.922544303644578, 4.502206279298205e-16], [1.870622231756429e-17, 1.7220359777133565e-15, 28.147532743654367]]) forces = [[ 1.28033533e-31 1.17863643e-29 1.92653974e-13] [-1.28033533e-31 -1.17863643e-29 -1.92653974e-13] [ 1.28033533e-31 1.17863643e-29 1.92653974e-13] [-1.28033533e-31 -1.17863643e-29 -1.92653974e-13] [ 1.28033533e-31 1.17863643e-29 1.92653974e-13] [-1.28033533e-31 -1.17863643e-29 -1.92653974e-13]] stress = [-1.82050066e-47 -2.14648783e-47 -2.78827461e-15 -9.53622692e-32 2.13189395e-33 7.29132790e-50] energy per atom = 9.25185853854297e-18 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0