element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC48_63_defg_h Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3', 'z3', 'x4', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6444', '1.0811766', '0.93911493', '0.21216613', '0.8413267', '0.452511', '0.19886684', '0.87098576', '0.83557118', '0.13445924', '0.57489414'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.21216613 0. 0. ] [0. 0.8413267 0.452511 ] [0.19886684 0.87098576 0.25 ] [0.83557118 0.13445924 0.57489414]] spacegroup = 63 cell = [[9.6444, 0, 0], [0, 10.4273, 0], [0, 0, 9.0572]] ========================================= Step Time Energy fmax BFGS: 0 09:51:38 -428.485304 0.8521 BFGS: 1 09:51:38 -428.651083 0.4840 BFGS: 2 09:51:38 -428.761723 0.2984 BFGS: 3 09:51:38 -428.769424 0.2493 BFGS: 4 09:51:38 -428.773148 0.2162 BFGS: 5 09:51:38 -428.777189 0.1872 BFGS: 6 09:51:38 -428.787112 0.1642 BFGS: 7 09:51:38 -428.796527 0.1559 BFGS: 8 09:51:38 -428.801583 0.0692 BFGS: 9 09:51:38 -428.802971 0.0644 BFGS: 10 09:51:38 -428.803870 0.0728 BFGS: 11 09:51:38 -428.805341 0.0807 BFGS: 12 09:51:38 -428.807511 0.0820 BFGS: 13 09:51:38 -428.810052 0.0720 BFGS: 14 09:51:38 -428.812387 0.0697 BFGS: 15 09:51:38 -428.814527 0.0733 BFGS: 16 09:51:38 -428.816905 0.0704 BFGS: 17 09:51:38 -428.819608 0.0738 BFGS: 18 09:51:38 -428.822117 0.0898 BFGS: 19 09:51:38 -428.824072 0.0966 BFGS: 20 09:51:38 -428.825594 0.1083 BFGS: 21 09:51:38 -428.827030 0.1159 BFGS: 22 09:51:38 -428.828957 0.1216 BFGS: 23 09:51:38 -428.831929 0.1264 BFGS: 24 09:51:38 -428.835181 0.1301 BFGS: 25 09:51:38 -428.838767 0.1334 BFGS: 26 09:51:38 -428.842601 0.1433 BFGS: 27 09:51:38 -428.846576 0.1546 BFGS: 28 09:51:38 -428.850797 0.1643 BFGS: 29 09:51:38 -428.855031 0.1735 BFGS: 30 09:51:38 -428.859543 0.1821 BFGS: 31 09:51:38 -428.864173 0.1900 BFGS: 32 09:51:38 -428.868869 0.1974 BFGS: 33 09:51:38 -428.873616 0.2044 BFGS: 34 09:51:38 -428.878414 0.2121 BFGS: 35 09:51:38 -428.883288 0.2240 BFGS: 36 09:51:38 -428.888214 0.2356 BFGS: 37 09:51:38 -428.893180 0.2465 BFGS: 38 09:51:38 -428.898144 0.2567 BFGS: 39 09:51:38 -428.903134 0.2665 BFGS: 40 09:51:38 -428.908153 0.2761 BFGS: 41 09:51:38 -428.913192 0.2854 BFGS: 42 09:51:38 -428.918300 0.2949 BFGS: 43 09:51:38 -428.923514 0.3047 BFGS: 44 09:51:38 -428.928776 0.3143 BFGS: 45 09:51:38 -428.934068 0.3239 BFGS: 46 09:51:38 -428.939368 0.3333 BFGS: 47 09:51:38 -428.944668 0.3425 BFGS: 48 09:51:38 -428.949965 0.3515 BFGS: 49 09:51:38 -428.955249 0.3604 BFGS: 50 09:51:38 -428.960588 0.3694 BFGS: 51 09:51:38 -428.965970 0.3785 BFGS: 52 09:51:38 -428.971366 0.3874 BFGS: 53 09:51:38 -428.976762 0.3962 BFGS: 54 09:51:38 -428.982145 0.4048 BFGS: 55 09:51:38 -428.987517 0.4131 BFGS: 56 09:51:38 -428.992966 0.4214 BFGS: 57 09:51:38 -428.998412 0.4295 BFGS: 58 09:51:38 -429.003845 0.4373 BFGS: 59 09:51:38 -429.009273 0.4450 BFGS: 60 09:51:39 -429.014598 0.4520 BFGS: 61 09:51:39 -429.019775 0.4583 BFGS: 62 09:51:39 -429.024903 0.4642 BFGS: 63 09:51:39 -429.030016 0.4700 BFGS: 64 09:51:39 -429.035130 0.4757 BFGS: 65 09:51:39 -429.040253 0.4813 BFGS: 66 09:51:39 -429.045394 0.4867 BFGS: 67 09:51:39 -429.050517 0.4920 BFGS: 68 09:51:39 -429.055628 0.4972 BFGS: 69 09:51:39 -429.060744 0.5023 BFGS: 70 09:51:39 -429.065871 0.5075 BFGS: 71 09:51:39 -429.071012 0.5127 BFGS: 72 09:51:39 -429.076172 0.5178 BFGS: 73 09:51:39 -429.081333 0.5230 BFGS: 74 09:51:39 -429.086527 0.5282 BFGS: 75 09:51:39 -429.091740 0.5335 BFGS: 76 09:51:39 -429.096974 0.5388 BFGS: 77 09:51:39 -429.102225 0.5442 BFGS: 78 09:51:39 -429.107500 0.5494 BFGS: 79 09:51:39 -429.112762 0.5545 BFGS: 80 09:51:39 -429.118042 0.5598 BFGS: 81 09:51:39 -429.123336 0.5651 BFGS: 82 09:51:39 -429.128663 0.5705 BFGS: 83 09:51:39 -429.134051 0.5759 BFGS: 84 09:51:39 -429.139605 0.5815 BFGS: 85 09:51:39 -429.145354 0.5873 BFGS: 86 09:51:39 -429.151253 0.5930 BFGS: 87 09:51:39 -429.157172 0.5984 BFGS: 88 09:51:39 -429.163128 0.6037 BFGS: 89 09:51:39 -429.169135 0.6089 BFGS: 90 09:51:39 -429.175208 0.6141 BFGS: 91 09:51:39 -429.181348 0.6192 BFGS: 92 09:51:39 -429.187552 0.6243 BFGS: 93 09:51:39 -429.193829 0.6294 BFGS: 94 09:51:39 -429.200189 0.6344 BFGS: 95 09:51:39 -429.206635 0.6394 BFGS: 96 09:51:39 -429.213170 0.6444 BFGS: 97 09:51:39 -429.219796 0.6494 BFGS: 98 09:51:39 -429.226497 0.6543 BFGS: 99 09:51:39 -429.233271 0.6591 BFGS: 100 09:51:39 -429.240133 0.6640 BFGS: 101 09:51:39 -429.247093 0.6689 BFGS: 102 09:51:39 -429.254140 0.6737 BFGS: 103 09:51:39 -429.261222 0.6785 BFGS: 104 09:51:39 -429.268346 0.6834 BFGS: 105 09:51:39 -429.275504 0.6883 BFGS: 106 09:51:39 -429.282714 0.6935 BFGS: 107 09:51:39 -429.289981 0.6987 BFGS: 108 09:51:39 -429.297298 0.7037 BFGS: 109 09:51:39 -429.304660 0.7088 BFGS: 110 09:51:39 -429.312061 0.7137 BFGS: 111 09:51:39 -429.319502 0.7187 BFGS: 112 09:51:40 -429.326978 0.7236 BFGS: 113 09:51:40 -429.334496 0.7284 BFGS: 114 09:51:40 -429.342028 0.7329 BFGS: 115 09:51:40 -429.349578 0.7375 BFGS: 116 09:51:40 -429.357151 0.7419 BFGS: 117 09:51:40 -429.364759 0.7466 BFGS: 118 09:51:40 -429.372497 0.7517 BFGS: 119 09:51:40 -429.380933 0.7582 BFGS: 120 09:51:40 -429.390034 0.7634 BFGS: 121 09:51:40 -429.399664 0.7695 BFGS: 122 09:51:40 -429.409943 0.7734 BFGS: 123 09:51:40 -429.420802 0.7809 BFGS: 124 09:51:40 -429.432115 0.7969 BFGS: 125 09:51:40 -429.443894 0.8005 BFGS: 126 09:51:40 -429.455990 0.8044 BFGS: 127 09:51:40 -429.468260 0.8076 BFGS: 128 09:51:40 -429.480718 0.8107 BFGS: 129 09:51:40 -429.493374 0.8135 BFGS: 130 09:51:40 -429.506186 0.8155 BFGS: 131 09:51:40 -429.518961 0.8174 BFGS: 132 09:51:40 -429.531757 0.8194 BFGS: 133 09:51:40 -429.544578 0.8215 BFGS: 134 09:51:40 -429.557403 0.8237 BFGS: 135 09:51:40 -429.570242 0.8258 BFGS: 136 09:51:40 -429.583080 0.8279 BFGS: 137 09:51:40 -429.595909 0.8296 BFGS: 138 09:51:40 -429.608740 0.8310 BFGS: 139 09:51:40 -429.621538 0.8322 BFGS: 140 09:51:40 -429.634316 0.8334 BFGS: 141 09:51:40 -429.647076 0.8344 BFGS: 142 09:51:40 -429.659819 0.8353 BFGS: 143 09:51:40 -429.672542 0.8361 BFGS: 144 09:51:40 -429.685244 0.8367 BFGS: 145 09:51:40 -429.697924 0.8372 BFGS: 146 09:51:40 -429.710580 0.8375 BFGS: 147 09:51:40 -429.723209 0.8377 BFGS: 148 09:51:40 -429.735809 0.8378 BFGS: 149 09:51:40 -429.748379 0.8377 BFGS: 150 09:51:40 -429.760916 0.8374 BFGS: 151 09:51:40 -429.773418 0.8369 BFGS: 152 09:51:40 -429.785883 0.8362 BFGS: 153 09:51:40 -429.798308 0.8354 BFGS: 154 09:51:40 -429.810695 0.8344 BFGS: 155 09:51:40 -429.823039 0.8331 BFGS: 156 09:51:40 -429.835338 0.8317 BFGS: 157 09:51:40 -429.847590 0.8300 BFGS: 158 09:51:40 -429.859794 0.8281 BFGS: 159 09:51:40 -429.871947 0.8259 BFGS: 160 09:51:40 -429.884046 0.8235 BFGS: 161 09:51:40 -429.896093 0.8208 BFGS: 162 09:51:41 -429.908096 0.8179 BFGS: 163 09:51:41 -429.920047 0.8147 BFGS: 164 09:51:41 -429.931943 0.8111 BFGS: 165 09:51:41 -429.943780 0.8073 BFGS: 166 09:51:41 -429.955558 0.8031 BFGS: 167 09:51:41 -429.967277 0.7985 BFGS: 168 09:51:41 -429.978942 0.7937 BFGS: 169 09:51:41 -429.990592 0.7883 BFGS: 170 09:51:41 -430.002154 0.7826 BFGS: 171 09:51:41 -430.013648 0.7768 BFGS: 172 09:51:41 -430.025059 0.7710 BFGS: 173 09:51:41 -430.036343 0.7651 BFGS: 174 09:51:41 -430.047549 0.7596 BFGS: 175 09:51:41 -430.058561 0.7538 BFGS: 176 09:51:41 -430.069417 0.7484 BFGS: 177 09:51:41 -430.080046 0.7431 BFGS: 178 09:51:41 -430.092020 0.7359 BFGS: 179 09:51:41 -430.137653 0.6722 BFGS: 180 09:51:41 -430.178147 0.6073 BFGS: 181 09:51:41 -430.199964 0.5616 BFGS: 182 09:51:41 -430.228640 0.4000 BFGS: 183 09:51:41 -430.244309 0.3758 BFGS: 184 09:51:41 -430.260007 0.3512 BFGS: 185 09:51:41 -430.275554 0.3301 BFGS: 186 09:51:41 -430.291027 0.3105 BFGS: 187 09:51:41 -430.306437 0.2921 BFGS: 188 09:51:41 -430.321789 0.2746 BFGS: 189 09:51:41 -430.337081 0.2587 BFGS: 190 09:51:41 -430.352295 0.2557 BFGS: 191 09:51:41 -430.367419 0.2527 BFGS: 192 09:51:41 -430.382444 0.2499 BFGS: 193 09:51:41 -430.397367 0.2472 BFGS: 194 09:51:41 -430.412184 0.2446 BFGS: 195 09:51:41 -430.426904 0.2422 BFGS: 196 09:51:41 -430.441543 0.2397 BFGS: 197 09:51:41 -430.456098 0.2372 BFGS: 198 09:51:41 -430.470546 0.2346 BFGS: 199 09:51:41 -430.484775 0.2321 BFGS: 200 09:51:41 -430.498786 0.2291 BFGS: 201 09:51:41 -430.512436 0.2259 BFGS: 202 09:51:41 -430.525711 0.2227 BFGS: 203 09:51:41 -430.538606 0.2197 BFGS: 204 09:51:41 -430.551112 0.2169 BFGS: 205 09:51:41 -430.563220 0.2142 BFGS: 206 09:51:41 -430.574902 0.2115 BFGS: 207 09:51:41 -430.586139 0.2089 BFGS: 208 09:51:41 -430.596917 0.2063 BFGS: 209 09:51:41 -430.607214 0.2037 BFGS: 210 09:51:41 -430.617028 0.2013 BFGS: 211 09:51:41 -430.626370 0.1991 BFGS: 212 09:51:41 -430.635229 0.1966 BFGS: 213 09:51:41 -430.643577 0.1942 BFGS: 214 09:51:41 -430.651417 0.1918 BFGS: 215 09:51:41 -430.658751 0.1894 BFGS: 216 09:51:41 -430.665580 0.1869 BFGS: 217 09:51:41 -430.671888 0.1843 BFGS: 218 09:51:41 -430.677688 0.1848 BFGS: 219 09:51:41 -430.682999 0.1855 BFGS: 220 09:51:41 -430.687842 0.1862 BFGS: 221 09:51:41 -430.692248 0.1867 BFGS: 222 09:51:41 -430.696262 0.1871 BFGS: 223 09:51:41 -430.699947 0.1873 BFGS: 224 09:51:41 -430.703388 0.1872 BFGS: 225 09:51:41 -430.706710 0.1869 BFGS: 226 09:51:41 -430.710078 0.1860 BFGS: 227 09:51:41 -430.713726 0.1842 BFGS: 228 09:51:41 -430.717876 0.1818 BFGS: 229 09:51:41 -430.722652 0.1788 BFGS: 230 09:51:41 -430.728321 0.1736 BFGS: 231 09:51:41 -430.735303 0.1665 BFGS: 232 09:51:41 -430.744485 0.1567 BFGS: 233 09:51:41 -430.755225 0.1445 BFGS: 234 09:51:41 -430.766207 0.1306 BFGS: 235 09:51:41 -430.777375 0.1320 BFGS: 236 09:51:41 -430.788461 0.1405 BFGS: 237 09:51:41 -430.797399 0.1418 BFGS: 238 09:51:41 -430.801759 0.1511 BFGS: 239 09:51:41 -430.804345 0.1679 BFGS: 240 09:51:41 -430.806058 0.1762 BFGS: 241 09:51:41 -430.807251 0.1776 BFGS: 242 09:51:41 -430.808183 0.1717 BFGS: 243 09:51:41 -430.809081 0.1610 BFGS: 244 09:51:41 -430.811335 0.1331 BFGS: 245 09:51:41 -430.815451 0.0933 BFGS: 246 09:51:41 -430.822641 0.0692 BFGS: 247 09:51:41 -430.828419 0.0656 BFGS: 248 09:51:41 -430.832791 0.0629 BFGS: 249 09:51:42 -430.836098 0.0530 BFGS: 250 09:51:42 -430.838244 0.0368 BFGS: 251 09:51:42 -430.839033 0.0174 BFGS: 252 09:51:42 -430.839199 0.0122 BFGS: 253 09:51:42 -430.839382 0.0034 BFGS: 254 09:51:42 -430.839396 0.0018 BFGS: 255 09:51:42 -430.839398 0.0003 BFGS: 256 09:51:42 -430.839398 0.0000 BFGS: 257 09:51:42 -430.839398 0.0000 BFGS: 258 09:51:42 -430.839398 0.0000 BFGS: 259 09:51:42 -430.839398 0.0000 BFGS: 260 09:51:42 -430.839398 0.0000 BFGS: 261 09:51:42 -430.839398 0.0000 BFGS: 262 09:51:42 -430.839398 0.0000 Minimization converged after 262 steps. Maximum force component: 2.903338632009867e-09 eV/Angstrom Maximum stress component: 1.193859603907717e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 7.45667415e-34] [7.50000000e-01 7.50000000e-01 5.89076617e-36] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.90284699e-01 0.00000000e+00 0.00000000e+00] [7.09715301e-01 2.44923833e-37 5.00000000e-01] [7.90284699e-01 5.00000000e-01 1.71187015e-37] [2.09715301e-01 5.00000000e-01 5.00000000e-01] [7.09715301e-01 2.44282420e-38 0.00000000e+00] [2.90284699e-01 4.88541881e-37 5.00000000e-01] [2.09715301e-01 5.00000000e-01 0.00000000e+00] [7.90284699e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 8.96948090e-01 4.01739923e-01] [1.00000000e+00 1.03051910e-01 9.01739923e-01] [1.00000000e+00 8.96948090e-01 9.82600768e-02] [1.00000000e+00 1.03051910e-01 5.98260077e-01] [5.00000000e-01 3.96948090e-01 4.01739923e-01] [5.00000000e-01 6.03051910e-01 9.01739923e-01] [5.00000000e-01 3.96948090e-01 9.82600768e-02] [5.00000000e-01 6.03051910e-01 5.98260077e-01] [2.89257053e-01 8.71971016e-01 2.50000000e-01] [7.10742947e-01 1.28028984e-01 7.50000000e-01] [7.10742947e-01 8.71971016e-01 2.50000000e-01] [2.89257053e-01 1.28028984e-01 7.50000000e-01] [7.89257053e-01 3.71971016e-01 2.50000000e-01] [2.10742947e-01 6.28028984e-01 7.50000000e-01] [2.10742947e-01 3.71971016e-01 2.50000000e-01] [7.89257053e-01 6.28028984e-01 7.50000000e-01] [7.86918969e-01 1.20507617e-01 5.87114389e-01] [2.13081031e-01 8.79492383e-01 8.71143888e-02] [2.13081031e-01 1.20507617e-01 9.12885611e-01] [7.86918969e-01 8.79492383e-01 4.12885611e-01] [2.86918969e-01 6.20507617e-01 5.87114389e-01] [7.13081031e-01 3.79492383e-01 8.71143888e-02] [7.13081031e-01 6.20507617e-01 9.12885611e-01] [2.86918969e-01 3.79492383e-01 4.12885611e-01] [2.13081031e-01 8.79492383e-01 4.12885611e-01] [7.86918969e-01 1.20507617e-01 9.12885611e-01] [7.86918969e-01 8.79492383e-01 8.71143888e-02] [2.13081031e-01 1.20507617e-01 5.87114389e-01] [7.13081031e-01 3.79492383e-01 4.12885611e-01] [2.86918969e-01 6.20507617e-01 9.12885611e-01] [2.86918969e-01 3.79492383e-01 8.71143888e-02] [7.13081031e-01 6.20507617e-01 5.87114389e-01]] cellpar = Cell([[7.519576349959832, 2.3907566837483004e-37, 0.0], [4.0038078613369586e-36, 10.51566478230106, 0.0], [0.0, 0.0, 9.22356583781441]]) forces = [[-9.26859345e-31 1.55538691e-30 -5.91183978e-30] [ 3.70743738e-31 -6.22154763e-30 3.63805525e-30] [-7.41487476e-31 -4.14769842e-30 -3.63805525e-30] [-2.96594990e-30 -2.07384921e-30 -3.63805525e-30] [-4.44892485e-30 4.14769842e-30 -1.81902762e-30] [ 7.41487476e-31 1.24430953e-29 0.00000000e+00] [ 1.11223121e-30 5.18462302e-30 0.00000000e+00] [ 2.13177649e-30 -1.50354068e-29 0.00000000e+00] [ 2.90333863e-09 -2.07384921e-30 1.81902762e-30] [-2.90333863e-09 -9.23080758e-47 0.00000000e+00] [ 2.90333863e-09 9.23080758e-47 0.00000000e+00] [-2.90333863e-09 -9.23080758e-47 0.00000000e+00] [-2.90333863e-09 2.07384921e-30 -1.81902762e-30] [ 2.90333863e-09 9.23080758e-47 0.00000000e+00] [-2.90333863e-09 -9.23080758e-47 0.00000000e+00] [ 2.90333863e-09 9.23080758e-47 0.00000000e+00] [-2.36394679e-46 -6.20870753e-10 1.34954662e-11] [ 2.36394679e-46 6.20870753e-10 1.34954662e-11] [-2.36394679e-46 -6.20870753e-10 -1.34954662e-11] [ 2.36394679e-46 6.20870753e-10 -1.34954662e-11] [-2.36394679e-46 -6.20870753e-10 1.34954662e-11] [ 2.36394679e-46 6.20870753e-10 1.34954662e-11] [-2.36394679e-46 -6.20870753e-10 -1.34954662e-11] [ 2.36394679e-46 6.20870753e-10 -1.34954662e-11] [ 1.38407366e-09 9.28504711e-10 0.00000000e+00] [-1.38407366e-09 -9.28504711e-10 4.54756906e-31] [-1.38407366e-09 9.28504711e-10 0.00000000e+00] [ 1.38407366e-09 -9.28504711e-10 9.09513812e-31] [ 1.38407366e-09 9.28504711e-10 0.00000000e+00] [-1.38407366e-09 -9.28504711e-10 -9.09513812e-31] [-1.38407366e-09 9.28504711e-10 0.00000000e+00] [ 1.38407366e-09 -9.28504711e-10 0.00000000e+00] [ 6.80702344e-10 -1.08659923e-09 -4.08869689e-10] [-6.80702344e-10 1.08659923e-09 -4.08869689e-10] [-6.80702344e-10 -1.08659923e-09 4.08869689e-10] [ 6.80702344e-10 1.08659923e-09 4.08869689e-10] [ 6.80702344e-10 -1.08659923e-09 -4.08869689e-10] [-6.80702344e-10 1.08659923e-09 -4.08869689e-10] [-6.80702344e-10 -1.08659923e-09 4.08869689e-10] [ 6.80702344e-10 1.08659923e-09 4.08869689e-10] [-6.80702344e-10 1.08659923e-09 4.08869689e-10] [ 6.80702344e-10 -1.08659923e-09 4.08869689e-10] [ 6.80702344e-10 1.08659923e-09 -4.08869689e-10] [-6.80702344e-10 -1.08659923e-09 -4.08869689e-10] [-6.80702344e-10 1.08659923e-09 4.08869689e-10] [ 6.80702344e-10 -1.08659923e-09 4.08869689e-10] [ 6.80702344e-10 1.08659923e-09 -4.08869689e-10] [-6.80702344e-10 -1.08659923e-09 -4.08869689e-10]] stress = [-6.44053371e-11 -1.14220744e-10 -1.19385960e-10 0.00000000e+00 0.00000000e+00 -6.05266623e-47] energy per atom = -8.975820785140115 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0