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 15:57:23 99.410413 179.4744 BFGS: 1 15:57:23 57.583763 92.4358 BFGS: 2 15:57:23 48.740000 75.6486 BFGS: 3 15:57:23 42.603960 64.3350 BFGS: 4 15:57:23 37.823300 55.7137 BFGS: 5 15:57:23 33.903614 48.7772 BFGS: 6 15:57:23 30.597462 43.0254 BFGS: 7 15:57:23 27.758388 38.1647 BFGS: 8 15:57:23 25.290046 34.0033 BFGS: 9 15:57:23 23.124331 30.4068 BFGS: 10 15:57:23 21.210594 27.2757 BFGS: 11 15:57:23 19.509747 24.5341 BFGS: 12 15:57:23 17.990781 22.1220 BFGS: 13 15:57:23 16.628579 19.9912 BFGS: 14 15:57:23 15.402462 18.1023 BFGS: 15 15:57:23 14.295186 16.4226 BFGS: 16 15:57:23 13.292224 14.9249 BFGS: 17 15:57:23 12.381235 13.5860 BFGS: 18 15:57:23 11.551659 12.3863 BFGS: 19 15:57:23 10.794407 11.3090 BFGS: 20 15:57:23 10.101616 10.3397 BFGS: 21 15:57:23 9.466453 9.4660 BFGS: 22 15:57:23 8.882956 8.6770 BFGS: 23 15:57:23 8.345903 7.9634 BFGS: 24 15:57:23 7.850709 7.3169 BFGS: 25 15:57:23 7.393329 6.7303 BFGS: 26 15:57:23 6.970194 6.1973 BFGS: 27 15:57:23 6.578137 5.7123 BFGS: 28 15:57:23 6.214348 5.2705 BFGS: 29 15:57:23 5.876325 4.8675 BFGS: 30 15:57:23 5.561834 4.4994 BFGS: 31 15:57:23 5.268879 4.1628 BFGS: 32 15:57:23 4.995671 3.8546 BFGS: 33 15:57:23 4.740566 3.5714 BFGS: 34 15:57:23 4.502070 3.3113 BFGS: 35 15:57:23 4.278655 3.0726 BFGS: 36 15:57:23 4.069279 2.8537 BFGS: 37 15:57:23 3.872813 2.6528 BFGS: 38 15:57:23 3.688238 2.4681 BFGS: 39 15:57:23 3.514634 2.2982 BFGS: 40 15:57:23 3.351168 2.1417 BFGS: 41 15:57:23 3.197084 1.9974 BFGS: 42 15:57:23 3.051700 1.8642 BFGS: 43 15:57:23 2.914392 1.7412 BFGS: 44 15:57:23 2.784594 1.6274 BFGS: 45 15:57:23 2.661790 1.5220 BFGS: 46 15:57:23 2.545509 1.4244 BFGS: 47 15:57:23 2.435321 1.3338 BFGS: 48 15:57:23 2.330832 1.2497 BFGS: 49 15:57:23 2.231681 1.1715 BFGS: 50 15:57:23 2.137537 1.0988 BFGS: 51 15:57:23 2.048096 1.0311 BFGS: 52 15:57:23 1.963078 0.9679 BFGS: 53 15:57:23 1.882225 0.9091 BFGS: 54 15:57:23 1.805301 0.8541 BFGS: 55 15:57:23 1.732086 0.8026 BFGS: 56 15:57:23 1.662377 0.7545 BFGS: 57 15:57:23 1.595987 0.7095 BFGS: 58 15:57:23 1.532742 0.6741 BFGS: 59 15:57:23 1.472481 0.6440 BFGS: 60 15:57:23 1.415054 0.6156 BFGS: 61 15:57:23 1.360323 0.5887 BFGS: 62 15:57:23 1.308157 0.5633 BFGS: 63 15:57:23 1.258436 0.5392 BFGS: 64 15:57:23 1.211048 0.5164 BFGS: 65 15:57:23 1.165887 0.4949 BFGS: 66 15:57:23 1.122641 0.4762 BFGS: 67 15:57:23 1.081044 0.4585 BFGS: 68 15:57:23 1.041018 0.4418 BFGS: 69 15:57:23 1.002489 0.4259 BFGS: 70 15:57:23 0.965391 0.4108 BFGS: 71 15:57:23 0.929661 0.3964 BFGS: 72 15:57:23 0.895237 0.3827 BFGS: 73 15:57:23 0.862066 0.3697 BFGS: 74 15:57:23 0.830095 0.3573 BFGS: 75 15:57:23 0.799275 0.3455 BFGS: 76 15:57:23 0.769560 0.3341 BFGS: 77 15:57:23 0.740907 0.3233 BFGS: 78 15:57:23 0.713275 0.3130 BFGS: 79 15:57:23 0.686626 0.3031 BFGS: 80 15:57:23 0.660923 0.2936 BFGS: 81 15:57:23 0.636132 0.2845 BFGS: 82 15:57:23 0.612222 0.2758 BFGS: 83 15:57:23 0.589161 0.2674 BFGS: 84 15:57:23 0.566921 0.2594 BFGS: 85 15:57:23 0.545474 0.2516 BFGS: 86 15:57:23 0.524795 0.2442 BFGS: 87 15:57:23 0.504859 0.2370 BFGS: 88 15:57:23 0.485643 0.2301 BFGS: 89 15:57:23 0.467123 0.2234 BFGS: 90 15:57:23 0.449280 0.2170 BFGS: 91 15:57:23 0.432094 0.2108 BFGS: 92 15:57:23 0.415544 0.2048 BFGS: 93 15:57:23 0.399613 0.1990 BFGS: 94 15:57:23 0.384283 0.1934 BFGS: 95 15:57:23 0.369538 0.1879 BFGS: 96 15:57:23 0.355362 0.1826 BFGS: 97 15:57:23 0.341739 0.1775 BFGS: 98 15:57:23 0.328656 0.1726 BFGS: 99 15:57:23 0.316097 0.1678 BFGS: 100 15:57:23 0.304050 0.1631 BFGS: 101 15:57:23 0.292501 0.1586 BFGS: 102 15:57:23 0.281439 0.1542 BFGS: 103 15:57:23 0.270851 0.1499 BFGS: 104 15:57:23 0.260695 0.1457 BFGS: 105 15:57:24 0.250838 0.1417 BFGS: 106 15:57:24 0.241257 0.1377 BFGS: 107 15:57:24 0.231946 0.1339 BFGS: 108 15:57:24 0.222897 0.1302 BFGS: 109 15:57:24 0.214105 0.1265 BFGS: 110 15:57:24 0.205561 0.1229 BFGS: 111 15:57:24 0.197261 0.1195 BFGS: 112 15:57:24 0.189199 0.1161 BFGS: 113 15:57:24 0.181368 0.1127 BFGS: 114 15:57:24 0.173763 0.1095 BFGS: 115 15:57:24 0.166379 0.1063 BFGS: 116 15:57:24 0.159211 0.1032 BFGS: 117 15:57:24 0.152254 0.1002 BFGS: 118 15:57:24 0.145503 0.0972 BFGS: 119 15:57:24 0.138954 0.0943 BFGS: 120 15:57:24 0.132602 0.0915 BFGS: 121 15:57:24 0.126444 0.0887 BFGS: 122 15:57:24 0.120475 0.0860 BFGS: 123 15:57:24 0.114691 0.0833 BFGS: 124 15:57:24 0.109089 0.0807 BFGS: 125 15:57:24 0.103665 0.0782 BFGS: 126 15:57:24 0.098415 0.0757 BFGS: 127 15:57:24 0.093335 0.0732 BFGS: 128 15:57:24 0.088424 0.0708 BFGS: 129 15:57:24 0.083676 0.0684 BFGS: 130 15:57:24 0.079090 0.0661 BFGS: 131 15:57:24 0.074662 0.0638 BFGS: 132 15:57:24 0.070390 0.0616 BFGS: 133 15:57:24 0.066270 0.0594 BFGS: 134 15:57:24 0.062299 0.0572 BFGS: 135 15:57:24 0.058476 0.0551 BFGS: 136 15:57:24 0.054797 0.0530 BFGS: 137 15:57:24 0.051260 0.0510 BFGS: 138 15:57:24 0.047862 0.0490 BFGS: 139 15:57:24 0.044601 0.0470 BFGS: 140 15:57:24 0.041475 0.0451 BFGS: 141 15:57:24 0.038481 0.0432 BFGS: 142 15:57:24 0.035618 0.0413 BFGS: 143 15:57:24 0.032882 0.0395 BFGS: 144 15:57:24 0.030273 0.0376 BFGS: 145 15:57:24 0.027787 0.0359 BFGS: 146 15:57:24 0.025423 0.0341 BFGS: 147 15:57:24 0.023179 0.0324 BFGS: 148 15:57:24 0.021053 0.0307 BFGS: 149 15:57:24 0.019043 0.0290 BFGS: 150 15:57:24 0.017147 0.0274 BFGS: 151 15:57:24 0.015364 0.0258 BFGS: 152 15:57:24 0.013691 0.0242 BFGS: 153 15:57:24 0.012128 0.0226 BFGS: 154 15:57:24 0.010672 0.0211 BFGS: 155 15:57:24 0.009321 0.0196 BFGS: 156 15:57:24 0.008075 0.0181 BFGS: 157 15:57:24 0.006932 0.0166 BFGS: 158 15:57:24 0.005889 0.0152 BFGS: 159 15:57:24 0.004946 0.0137 BFGS: 160 15:57:24 0.004101 0.0123 BFGS: 161 15:57:24 0.003353 0.0110 BFGS: 162 15:57:24 0.002699 0.0096 BFGS: 163 15:57:24 0.002140 0.0091 BFGS: 164 15:57:24 0.001673 0.0097 BFGS: 165 15:57:24 0.001296 0.0102 BFGS: 166 15:57:24 0.001010 0.0108 BFGS: 167 15:57:24 0.000805 0.0106 BFGS: 168 15:57:24 0.000632 0.0094 BFGS: 169 15:57:24 0.000482 0.0082 BFGS: 170 15:57:24 0.000352 0.0070 BFGS: 171 15:57:24 0.000244 0.0058 BFGS: 172 15:57:24 0.000156 0.0046 BFGS: 173 15:57:24 0.000088 0.0035 BFGS: 174 15:57:24 0.000039 0.0023 BFGS: 175 15:57:24 0.000010 0.0012 BFGS: 176 15:57:24 0.000000 0.0001 BFGS: 177 15:57:24 0.000000 0.0000 BFGS: 178 15:57:24 0.000000 0.0000 Minimization converged after 178 steps. Maximum force component: 9.676852628000923e-11 eV/Angstrom Maximum stress component: 9.244512699736426e-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([[6.912614594161227, 1.0738799975308222e-16, 1.8370373122299152e-16], [-3.4563072970806137, 5.986499845114681, 1.953129722485612e-16], [1.6240595035454883e-17, 1.442786182829667e-15, 28.718160932836877]]) forces = [[-5.47265691e-29 -4.86160284e-27 -9.67685263e-11] [ 5.47246460e-29 4.86160258e-27 9.67685263e-11] [-5.47244981e-29 -4.86160284e-27 -9.67685263e-11] [ 5.47265691e-29 4.86160284e-27 9.67685263e-11] [-5.47246460e-29 -4.86160258e-27 -9.67685263e-11] [ 5.47244981e-29 4.86160284e-27 9.67685263e-11]] stress = [-5.14062854e-13 -5.14062854e-13 -9.24451270e-13 1.08830326e-30 9.27181568e-31 2.04747789e-28] energy per atom = 1.850371707708594e-17 =============================================== ==== 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 15:57:25 100.415150 179.4559 BFGS: 1 15:57:25 58.586500 92.4012 BFGS: 2 15:57:25 49.856158 75.8623 BFGS: 3 15:57:25 43.787794 64.7065 BFGS: 4 15:57:25 39.049836 56.1952 BFGS: 5 15:57:25 35.155804 49.3371 BFGS: 6 15:57:25 31.862624 43.6408 BFGS: 7 15:57:25 29.026703 38.8181 BFGS: 8 15:57:25 26.553756 34.6813 BFGS: 9 15:57:25 24.377252 31.0986 BFGS: 10 15:57:25 22.447783 27.9731 BFGS: 11 15:57:25 20.727262 25.2304 BFGS: 12 15:57:25 19.185501 22.8120 BFGS: 13 15:57:25 17.798059 20.6709 BFGS: 14 15:57:25 16.544817 18.7684 BFGS: 15 15:57:25 15.409000 17.0728 BFGS: 16 15:57:25 14.376470 15.5573 BFGS: 17 15:57:25 13.435210 14.1993 BFGS: 18 15:57:25 12.574931 12.9797 BFGS: 19 15:57:25 11.786770 11.8819 BFGS: 20 15:57:25 11.063050 10.8919 BFGS: 21 15:57:25 10.397091 9.9973 BFGS: 22 15:57:25 9.783056 9.1876 BFGS: 23 15:57:25 9.215828 8.4534 BFGS: 24 15:57:25 8.690901 7.7867 BFGS: 25 15:57:25 8.204300 7.1804 BFGS: 26 15:57:25 7.752505 6.6281 BFGS: 27 15:57:25 7.332390 6.1245 BFGS: 28 15:57:25 6.941174 5.6646 BFGS: 29 15:57:25 6.576376 5.2440 BFGS: 30 15:57:25 6.235777 4.8591 BFGS: 31 15:57:25 5.917390 4.5062 BFGS: 32 15:57:25 5.619428 4.1825 BFGS: 33 15:57:25 5.340285 3.8851 BFGS: 34 15:57:25 5.078513 3.6117 BFGS: 35 15:57:25 4.832804 3.3601 BFGS: 36 15:57:25 4.601973 3.1283 BFGS: 37 15:57:25 4.384691 2.9145 BFGS: 38 15:57:25 4.180137 2.7177 BFGS: 39 15:57:25 3.987371 2.5363 BFGS: 40 15:57:25 3.805466 2.3676 BFGS: 41 15:57:25 3.633629 2.2118 BFGS: 42 15:57:25 3.471148 2.0678 BFGS: 43 15:57:25 3.317371 1.9346 BFGS: 44 15:57:25 3.171708 1.8112 BFGS: 45 15:57:25 3.033617 1.6968 BFGS: 46 15:57:25 2.902602 1.5906 BFGS: 47 15:57:25 2.778210 1.4920 BFGS: 48 15:57:25 2.660025 1.4004 BFGS: 49 15:57:25 2.547666 1.3151 BFGS: 50 15:57:25 2.440780 1.2356 BFGS: 51 15:57:25 2.339044 1.1616 BFGS: 52 15:57:25 2.242160 1.0925 BFGS: 53 15:57:25 2.149853 1.0280 BFGS: 54 15:57:25 2.061869 0.9676 BFGS: 55 15:57:25 1.977972 0.9112 BFGS: 56 15:57:25 1.897945 0.8584 BFGS: 57 15:57:25 1.821585 0.8089 BFGS: 58 15:57:25 1.748706 0.7624 BFGS: 59 15:57:25 1.679131 0.7188 BFGS: 60 15:57:25 1.612701 0.6800 BFGS: 61 15:57:25 1.549263 0.6505 BFGS: 62 15:57:25 1.488676 0.6227 BFGS: 63 15:57:25 1.430810 0.5963 BFGS: 64 15:57:25 1.375541 0.5713 BFGS: 65 15:57:25 1.322754 0.5475 BFGS: 66 15:57:25 1.272342 0.5249 BFGS: 67 15:57:25 1.224204 0.5034 BFGS: 68 15:57:25 1.178246 0.4830 BFGS: 69 15:57:25 1.134378 0.4635 BFGS: 70 15:57:25 1.092483 0.4457 BFGS: 71 15:57:25 1.052187 0.4300 BFGS: 72 15:57:25 1.013343 0.4150 BFGS: 73 15:57:25 0.975891 0.4007 BFGS: 74 15:57:25 0.939773 0.3871 BFGS: 75 15:57:25 0.904937 0.3742 BFGS: 76 15:57:25 0.871330 0.3618 BFGS: 77 15:57:25 0.838906 0.3499 BFGS: 78 15:57:25 0.807620 0.3386 BFGS: 79 15:57:25 0.777429 0.3278 BFGS: 80 15:57:25 0.748293 0.3174 BFGS: 81 15:57:25 0.720175 0.3075 BFGS: 82 15:57:25 0.693039 0.2979 BFGS: 83 15:57:25 0.666850 0.2888 BFGS: 84 15:57:25 0.641578 0.2800 BFGS: 85 15:57:25 0.617191 0.2716 BFGS: 86 15:57:25 0.593662 0.2634 BFGS: 87 15:57:25 0.570961 0.2556 BFGS: 88 15:57:25 0.549064 0.2481 BFGS: 89 15:57:25 0.527946 0.2408 BFGS: 90 15:57:25 0.507583 0.2338 BFGS: 91 15:57:25 0.487952 0.2271 BFGS: 92 15:57:25 0.469033 0.2205 BFGS: 93 15:57:25 0.450805 0.2142 BFGS: 94 15:57:25 0.433249 0.2081 BFGS: 95 15:57:25 0.416345 0.2022 BFGS: 96 15:57:25 0.400076 0.1965 BFGS: 97 15:57:25 0.384425 0.1910 BFGS: 98 15:57:25 0.369376 0.1856 BFGS: 99 15:57:25 0.354913 0.1804 BFGS: 100 15:57:25 0.341022 0.1754 BFGS: 101 15:57:25 0.327686 0.1705 BFGS: 102 15:57:25 0.314894 0.1658 BFGS: 103 15:57:25 0.302631 0.1612 BFGS: 104 15:57:25 0.290885 0.1567 BFGS: 105 15:57:25 0.279643 0.1523 BFGS: 106 15:57:25 0.268894 0.1481 BFGS: 107 15:57:25 0.258626 0.1439 BFGS: 108 15:57:25 0.248809 0.1399 BFGS: 109 15:57:25 0.239294 0.1360 BFGS: 110 15:57:25 0.230045 0.1322 BFGS: 111 15:57:25 0.221054 0.1285 BFGS: 112 15:57:25 0.212316 0.1248 BFGS: 113 15:57:25 0.203823 0.1213 BFGS: 114 15:57:25 0.195570 0.1178 BFGS: 115 15:57:26 0.187552 0.1144 BFGS: 116 15:57:26 0.179762 0.1111 BFGS: 117 15:57:26 0.172196 0.1079 BFGS: 118 15:57:26 0.164849 0.1047 BFGS: 119 15:57:26 0.157715 0.1016 BFGS: 120 15:57:26 0.150790 0.0986 BFGS: 121 15:57:26 0.144070 0.0957 BFGS: 122 15:57:26 0.137549 0.0928 BFGS: 123 15:57:26 0.131225 0.0899 BFGS: 124 15:57:26 0.125092 0.0872 BFGS: 125 15:57:26 0.119147 0.0845 BFGS: 126 15:57:26 0.113386 0.0818 BFGS: 127 15:57:26 0.107806 0.0792 BFGS: 128 15:57:26 0.102402 0.0766 BFGS: 129 15:57:26 0.097171 0.0741 BFGS: 130 15:57:26 0.092111 0.0717 BFGS: 131 15:57:26 0.087217 0.0693 BFGS: 132 15:57:26 0.082487 0.0669 BFGS: 133 15:57:26 0.077918 0.0646 BFGS: 134 15:57:26 0.073506 0.0623 BFGS: 135 15:57:26 0.069248 0.0601 BFGS: 136 15:57:26 0.065143 0.0579 BFGS: 137 15:57:26 0.061187 0.0557 BFGS: 138 15:57:26 0.057378 0.0536 BFGS: 139 15:57:26 0.053713 0.0515 BFGS: 140 15:57:26 0.050189 0.0495 BFGS: 141 15:57:26 0.046805 0.0475 BFGS: 142 15:57:26 0.043557 0.0455 BFGS: 143 15:57:26 0.040444 0.0435 BFGS: 144 15:57:26 0.037463 0.0416 BFGS: 145 15:57:26 0.034612 0.0398 BFGS: 146 15:57:26 0.031890 0.0379 BFGS: 147 15:57:26 0.029293 0.0361 BFGS: 148 15:57:26 0.026820 0.0343 BFGS: 149 15:57:26 0.024469 0.0326 BFGS: 150 15:57:26 0.022238 0.0309 BFGS: 151 15:57:26 0.020125 0.0292 BFGS: 152 15:57:26 0.018128 0.0275 BFGS: 153 15:57:26 0.016246 0.0259 BFGS: 154 15:57:26 0.014477 0.0242 BFGS: 155 15:57:26 0.012818 0.0226 BFGS: 156 15:57:26 0.011269 0.0211 BFGS: 157 15:57:26 0.009828 0.0195 BFGS: 158 15:57:26 0.008493 0.0180 BFGS: 159 15:57:26 0.007262 0.0165 BFGS: 160 15:57:26 0.006135 0.0151 BFGS: 161 15:57:26 0.005108 0.0136 BFGS: 162 15:57:26 0.004182 0.0122 BFGS: 163 15:57:26 0.003355 0.0108 BFGS: 164 15:57:26 0.002625 0.0094 BFGS: 165 15:57:26 0.001990 0.0083 BFGS: 166 15:57:26 0.001450 0.0077 BFGS: 167 15:57:26 0.001003 0.0072 BFGS: 168 15:57:26 0.000648 0.0067 BFGS: 169 15:57:26 0.000383 0.0061 BFGS: 170 15:57:26 0.000194 0.0043 BFGS: 171 15:57:26 0.000069 0.0026 BFGS: 172 15:57:26 0.000007 0.0008 BFGS: 173 15:57:26 0.000000 0.0000 BFGS: 174 15:57:26 0.000000 0.0000 BFGS: 175 15:57:26 0.000000 0.0000 Minimization converged after 175 steps. Maximum force component: 1.9261696614835252e-13 eV/Angstrom Maximum stress component: 2.7877390074179876e-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([[6.838765095996397, -8.061137311618617e-17, 3.3292538817471057e-16], [-3.4193825479981985, 5.922544303647205, 4.502206279295779e-16], [1.8706222317577856e-17, 1.7220359777134628e-15, 28.147532743652288]]) forces = [[ 1.28008939e-31 1.17841002e-29 1.92616966e-13] [-1.28008939e-31 -1.17841002e-29 -1.92616966e-13] [ 1.28008939e-31 1.17841002e-29 1.92616966e-13] [-1.28008939e-31 -1.17841002e-29 -1.92616966e-13] [ 1.28008939e-31 1.17841002e-29 1.92616966e-13] [-1.28008939e-31 -1.17841002e-29 -1.92616966e-13]] stress = [-2.19023572e-47 -2.51616027e-47 -2.78773901e-15 -9.53439508e-32 2.13148443e-33 7.28992729e-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