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 16:08:00 -428.485304 0.852106 BFGS: 1 16:08:01 -428.651083 0.483956 BFGS: 2 16:08:01 -428.761723 0.298383 BFGS: 3 16:08:02 -428.769424 0.249318 BFGS: 4 16:08:02 -428.773148 0.216226 BFGS: 5 16:08:02 -428.777189 0.187241 BFGS: 6 16:08:02 -428.787112 0.164165 BFGS: 7 16:08:03 -428.796527 0.155850 BFGS: 8 16:08:03 -428.801583 0.069167 BFGS: 9 16:08:03 -428.802971 0.064391 BFGS: 10 16:08:04 -428.803870 0.072784 BFGS: 11 16:08:04 -428.805341 0.080711 BFGS: 12 16:08:04 -428.807511 0.081992 BFGS: 13 16:08:04 -428.810052 0.071978 BFGS: 14 16:08:05 -428.812387 0.069678 BFGS: 15 16:08:05 -428.814527 0.073347 BFGS: 16 16:08:05 -428.816905 0.070405 BFGS: 17 16:08:05 -428.819608 0.073784 BFGS: 18 16:08:06 -428.822117 0.089792 BFGS: 19 16:08:06 -428.824072 0.096626 BFGS: 20 16:08:06 -428.825594 0.108311 BFGS: 21 16:08:07 -428.827030 0.115938 BFGS: 22 16:08:07 -428.828957 0.121646 BFGS: 23 16:08:07 -428.831929 0.126373 BFGS: 24 16:08:08 -428.835181 0.130060 BFGS: 25 16:08:08 -428.838767 0.133401 BFGS: 26 16:08:09 -428.842601 0.143306 BFGS: 27 16:08:09 -428.846576 0.154608 BFGS: 28 16:08:10 -428.850797 0.164283 BFGS: 29 16:08:10 -428.855031 0.173473 BFGS: 30 16:08:11 -428.859543 0.182092 BFGS: 31 16:08:11 -428.864173 0.189965 BFGS: 32 16:08:12 -428.868869 0.197395 BFGS: 33 16:08:12 -428.873616 0.204388 BFGS: 34 16:08:13 -428.878414 0.212051 BFGS: 35 16:08:13 -428.883288 0.224042 BFGS: 36 16:08:14 -428.888214 0.235551 BFGS: 37 16:08:14 -428.893180 0.246506 BFGS: 38 16:08:15 -428.898144 0.256692 BFGS: 39 16:08:15 -428.903134 0.266502 BFGS: 40 16:08:16 -428.908153 0.276057 BFGS: 41 16:08:16 -428.913192 0.285422 BFGS: 42 16:08:17 -428.918300 0.294932 BFGS: 43 16:08:17 -428.923514 0.304652 BFGS: 44 16:08:18 -428.928776 0.314340 BFGS: 45 16:08:18 -428.934068 0.323925 BFGS: 46 16:08:18 -428.939368 0.333327 BFGS: 47 16:08:18 -428.944668 0.342528 BFGS: 48 16:08:19 -428.949965 0.351531 BFGS: 49 16:08:19 -428.955249 0.360384 BFGS: 50 16:08:20 -428.960588 0.369400 BFGS: 51 16:08:20 -428.965970 0.378461 BFGS: 52 16:08:20 -428.971366 0.387429 BFGS: 53 16:08:21 -428.976762 0.396214 BFGS: 54 16:08:21 -428.982145 0.404752 BFGS: 55 16:08:22 -428.987517 0.413079 BFGS: 56 16:08:22 -428.992966 0.421443 BFGS: 57 16:08:23 -428.998412 0.429529 BFGS: 58 16:08:24 -429.003845 0.437301 BFGS: 59 16:08:25 -429.009273 0.444968 BFGS: 60 16:08:25 -429.014598 0.452010 BFGS: 61 16:08:26 -429.019775 0.458273 BFGS: 62 16:08:27 -429.024903 0.464227 BFGS: 63 16:08:28 -429.030016 0.470012 BFGS: 64 16:08:29 -429.035130 0.475688 BFGS: 65 16:08:30 -429.040253 0.481286 BFGS: 66 16:08:31 -429.045394 0.486708 BFGS: 67 16:08:32 -429.050517 0.491973 BFGS: 68 16:08:33 -429.055628 0.497168 BFGS: 69 16:08:34 -429.060744 0.502342 BFGS: 70 16:08:34 -429.065871 0.507516 BFGS: 71 16:08:35 -429.071012 0.512702 BFGS: 72 16:08:35 -429.076172 0.517841 BFGS: 73 16:08:36 -429.081333 0.522981 BFGS: 74 16:08:36 -429.086527 0.528229 BFGS: 75 16:08:36 -429.091740 0.533506 BFGS: 76 16:08:36 -429.096974 0.538816 BFGS: 77 16:08:36 -429.102225 0.544151 BFGS: 78 16:08:36 -429.107500 0.549384 BFGS: 79 16:08:36 -429.112762 0.554537 BFGS: 80 16:08:37 -429.118042 0.559793 BFGS: 81 16:08:37 -429.123336 0.565089 BFGS: 82 16:08:37 -429.128663 0.570492 BFGS: 83 16:08:37 -429.134051 0.575880 BFGS: 84 16:08:37 -429.139605 0.581466 BFGS: 85 16:08:37 -429.145354 0.587250 BFGS: 86 16:08:38 -429.151253 0.592993 BFGS: 87 16:08:39 -429.157172 0.598396 BFGS: 88 16:08:40 -429.163128 0.603703 BFGS: 89 16:08:40 -429.169135 0.608900 BFGS: 90 16:08:41 -429.175208 0.614083 BFGS: 91 16:08:43 -429.181348 0.619204 BFGS: 92 16:08:44 -429.187552 0.624308 BFGS: 93 16:08:45 -429.193829 0.629369 BFGS: 94 16:08:45 -429.200189 0.634380 BFGS: 95 16:08:46 -429.206635 0.639386 BFGS: 96 16:08:48 -429.213170 0.644394 BFGS: 97 16:08:48 -429.219796 0.649362 BFGS: 98 16:08:48 -429.226497 0.654251 BFGS: 99 16:08:50 -429.233271 0.659141 BFGS: 100 16:08:50 -429.240133 0.663992 BFGS: 101 16:08:51 -429.247093 0.668865 BFGS: 102 16:08:51 -429.254140 0.673690 BFGS: 103 16:08:52 -429.261222 0.678521 BFGS: 104 16:08:52 -429.268346 0.683378 BFGS: 105 16:08:53 -429.275504 0.688267 BFGS: 106 16:08:53 -429.282714 0.693512 BFGS: 107 16:08:54 -429.289981 0.698662 BFGS: 108 16:08:55 -429.297298 0.703689 BFGS: 109 16:08:55 -429.304660 0.708774 BFGS: 110 16:08:56 -429.312061 0.713718 BFGS: 111 16:08:57 -429.319502 0.718718 BFGS: 112 16:08:57 -429.326978 0.723557 BFGS: 113 16:08:57 -429.334496 0.728399 BFGS: 114 16:08:57 -429.342028 0.732901 BFGS: 115 16:08:57 -429.349578 0.737530 BFGS: 116 16:08:57 -429.357151 0.741901 BFGS: 117 16:08:57 -429.364759 0.746580 BFGS: 118 16:08:57 -429.372497 0.751677 BFGS: 119 16:08:57 -429.380933 0.758220 BFGS: 120 16:08:58 -429.390034 0.763425 BFGS: 121 16:08:58 -429.399664 0.769549 BFGS: 122 16:08:58 -429.409943 0.773367 BFGS: 123 16:08:58 -429.420802 0.780943 BFGS: 124 16:08:58 -429.432115 0.796861 BFGS: 125 16:08:58 -429.443894 0.800533 BFGS: 126 16:08:58 -429.455990 0.804384 BFGS: 127 16:08:58 -429.468260 0.807612 BFGS: 128 16:08:58 -429.480718 0.810672 BFGS: 129 16:08:58 -429.493374 0.813539 BFGS: 130 16:08:58 -429.506186 0.815482 BFGS: 131 16:08:58 -429.518961 0.817370 BFGS: 132 16:08:58 -429.531757 0.819437 BFGS: 133 16:08:58 -429.544578 0.821531 BFGS: 134 16:08:58 -429.557403 0.823694 BFGS: 135 16:08:58 -429.570242 0.825844 BFGS: 136 16:08:59 -429.583080 0.827850 BFGS: 137 16:08:59 -429.595909 0.829588 BFGS: 138 16:08:59 -429.608740 0.830977 BFGS: 139 16:08:59 -429.621538 0.832247 BFGS: 140 16:08:59 -429.634316 0.833384 BFGS: 141 16:08:59 -429.647076 0.834403 BFGS: 142 16:08:59 -429.659819 0.835298 BFGS: 143 16:08:59 -429.672542 0.836066 BFGS: 144 16:08:59 -429.685244 0.836700 BFGS: 145 16:08:59 -429.697924 0.837196 BFGS: 146 16:08:59 -429.710580 0.837546 BFGS: 147 16:08:59 -429.723209 0.837745 BFGS: 148 16:08:59 -429.735809 0.837785 BFGS: 149 16:08:59 -429.748379 0.837662 BFGS: 150 16:09:00 -429.760916 0.837368 BFGS: 151 16:09:00 -429.773418 0.836896 BFGS: 152 16:09:00 -429.785883 0.836240 BFGS: 153 16:09:00 -429.798308 0.835393 BFGS: 154 16:09:00 -429.810695 0.834352 BFGS: 155 16:09:00 -429.823039 0.833116 BFGS: 156 16:09:00 -429.835338 0.831665 BFGS: 157 16:09:00 -429.847590 0.829990 BFGS: 158 16:09:00 -429.859794 0.828081 BFGS: 159 16:09:00 -429.871947 0.825930 BFGS: 160 16:09:00 -429.884046 0.823522 BFGS: 161 16:09:00 -429.896093 0.820840 BFGS: 162 16:09:00 -429.908096 0.817896 BFGS: 163 16:09:00 -429.920047 0.814650 BFGS: 164 16:09:00 -429.931943 0.811107 BFGS: 165 16:09:00 -429.943780 0.807251 BFGS: 166 16:09:00 -429.955558 0.803072 BFGS: 167 16:09:00 -429.967277 0.798548 BFGS: 168 16:09:00 -429.978942 0.793696 BFGS: 169 16:09:00 -429.990592 0.788329 BFGS: 170 16:09:00 -430.002154 0.782608 BFGS: 171 16:09:00 -430.013648 0.776771 BFGS: 172 16:09:01 -430.025059 0.770975 BFGS: 173 16:09:01 -430.036343 0.765128 BFGS: 174 16:09:01 -430.047549 0.759585 BFGS: 175 16:09:01 -430.058561 0.753810 BFGS: 176 16:09:01 -430.069417 0.748369 BFGS: 177 16:09:01 -430.080046 0.743059 BFGS: 178 16:09:01 -430.092020 0.735860 BFGS: 179 16:09:01 -430.137652 0.672202 BFGS: 180 16:09:01 -430.178148 0.607285 BFGS: 181 16:09:01 -430.199963 0.561557 BFGS: 182 16:09:01 -430.228640 0.399992 BFGS: 183 16:09:01 -430.244310 0.375767 BFGS: 184 16:09:01 -430.260011 0.351204 BFGS: 185 16:09:01 -430.275560 0.330048 BFGS: 186 16:09:01 -430.291035 0.310477 BFGS: 187 16:09:01 -430.306447 0.292059 BFGS: 188 16:09:01 -430.321800 0.274528 BFGS: 189 16:09:01 -430.337094 0.258686 BFGS: 190 16:09:01 -430.352310 0.255643 BFGS: 191 16:09:01 -430.367436 0.252723 BFGS: 192 16:09:01 -430.382462 0.249907 BFGS: 193 16:09:01 -430.397385 0.247187 BFGS: 194 16:09:01 -430.412204 0.244634 BFGS: 195 16:09:01 -430.426925 0.242145 BFGS: 196 16:09:01 -430.441565 0.239685 BFGS: 197 16:09:02 -430.456121 0.237190 BFGS: 198 16:09:02 -430.470569 0.234592 BFGS: 199 16:09:02 -430.484799 0.232032 BFGS: 200 16:09:02 -430.498810 0.229113 BFGS: 201 16:09:02 -430.512461 0.225848 BFGS: 202 16:09:02 -430.525736 0.222716 BFGS: 203 16:09:02 -430.538631 0.219686 BFGS: 204 16:09:02 -430.551137 0.216885 BFGS: 205 16:09:02 -430.563245 0.214157 BFGS: 206 16:09:02 -430.574926 0.211486 BFGS: 207 16:09:02 -430.586163 0.208892 BFGS: 208 16:09:02 -430.596940 0.206268 BFGS: 209 16:09:02 -430.607237 0.203683 BFGS: 210 16:09:02 -430.617051 0.201243 BFGS: 211 16:09:02 -430.626392 0.199022 BFGS: 212 16:09:02 -430.635250 0.196593 BFGS: 213 16:09:02 -430.643597 0.194147 BFGS: 214 16:09:02 -430.651436 0.191752 BFGS: 215 16:09:02 -430.658770 0.189374 BFGS: 216 16:09:02 -430.665598 0.186834 BFGS: 217 16:09:02 -430.671905 0.184242 BFGS: 218 16:09:02 -430.677705 0.184773 BFGS: 219 16:09:02 -430.683015 0.185504 BFGS: 220 16:09:02 -430.687858 0.186153 BFGS: 221 16:09:02 -430.692264 0.186681 BFGS: 222 16:09:02 -430.696278 0.187055 BFGS: 223 16:09:02 -430.699963 0.187254 BFGS: 224 16:09:03 -430.703405 0.187221 BFGS: 225 16:09:03 -430.706728 0.186886 BFGS: 226 16:09:03 -430.710098 0.185985 BFGS: 227 16:09:03 -430.713748 0.184190 BFGS: 228 16:09:03 -430.717900 0.181824 BFGS: 229 16:09:03 -430.722678 0.178825 BFGS: 230 16:09:03 -430.728349 0.173525 BFGS: 231 16:09:03 -430.735333 0.166487 BFGS: 232 16:09:03 -430.744516 0.156717 BFGS: 233 16:09:03 -430.755257 0.144498 BFGS: 234 16:09:03 -430.766241 0.130587 BFGS: 235 16:09:03 -430.777408 0.132015 BFGS: 236 16:09:03 -430.788494 0.140469 BFGS: 237 16:09:03 -430.797409 0.141758 BFGS: 238 16:09:03 -430.801760 0.151078 BFGS: 239 16:09:04 -430.804342 0.167814 BFGS: 240 16:09:04 -430.806052 0.176180 BFGS: 241 16:09:04 -430.807244 0.177523 BFGS: 242 16:09:04 -430.808173 0.171649 BFGS: 243 16:09:04 -430.809072 0.160858 BFGS: 244 16:09:04 -430.811327 0.132999 BFGS: 245 16:09:04 -430.815448 0.093211 BFGS: 246 16:09:04 -430.822645 0.069144 BFGS: 247 16:09:04 -430.828420 0.065642 BFGS: 248 16:09:04 -430.832792 0.062935 BFGS: 249 16:09:04 -430.836099 0.053006 BFGS: 250 16:09:04 -430.838245 0.036734 BFGS: 251 16:09:04 -430.839034 0.017434 BFGS: 252 16:09:04 -430.839200 0.012170 BFGS: 253 16:09:05 -430.839382 0.003417 BFGS: 254 16:09:05 -430.839396 0.001797 BFGS: 255 16:09:05 -430.839398 0.000333 BFGS: 256 16:09:05 -430.839398 0.000044 BFGS: 257 16:09:05 -430.839398 0.000007 BFGS: 258 16:09:05 -430.839398 0.000002 BFGS: 259 16:09:05 -430.839398 0.000000 BFGS: 260 16:09:05 -430.839398 0.000000 BFGS: 261 16:09:05 -430.839398 0.000000 BFGS: 262 16:09:05 -430.839398 0.000000 Minimization converged after 262 steps. Maximum force component: 2.9001986749654933e-09 eV/Angstrom Maximum stress component: 1.1896013144601387e-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 1.15781846e-32] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.95483707e-34] [2.90284699e-01 0.00000000e+00 0.00000000e+00] [7.09715301e-01 7.53358143e-37 5.00000000e-01] [7.90284699e-01 5.00000000e-01 0.00000000e+00] [2.09715301e-01 5.00000000e-01 5.00000000e-01] [7.09715301e-01 1.29396286e-36 1.32757357e-36] [2.90284699e-01 0.00000000e+00 5.00000000e-01] [2.09715301e-01 5.00000000e-01 7.59295703e-37] [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([[7.5195763499591255, -8.838995910043777e-37, 0.0], [4.7622841370160595e-36, 10.515664782304027, 0.0], [0.0, 0.0, 9.22356583781467]]) forces = [[-3.70743738e-31 4.35796145e-68 -2.27378453e-31] [-3.70743738e-31 1.03692460e-30 4.54756906e-31] [ 1.01954528e-30 5.18462302e-31 2.27378453e-31] [ 6.02458574e-31 5.18462302e-31 -2.27378453e-31] [ 4.69597472e-67 1.03692460e-30 4.54756906e-31] [ 4.69597472e-67 1.03692460e-30 4.54756906e-31] [ 9.26859345e-32 -7.77693454e-31 9.09513812e-31] [ 5.56115607e-31 5.18462302e-31 7.95824586e-31] [ 2.90019867e-09 -3.40908092e-46 0.00000000e+00] [-2.90019867e-09 -2.07384921e-30 -4.54756906e-31] [ 2.90019867e-09 -3.40908092e-46 0.00000000e+00] [-2.90019867e-09 -2.07384921e-30 -9.09513812e-31] [-2.90019867e-09 -1.03692460e-30 0.00000000e+00] [ 2.90019867e-09 -3.40908092e-46 4.54756906e-31] [-2.90019867e-09 -1.03692460e-30 0.00000000e+00] [ 2.90019867e-09 -3.40908092e-46 9.09513812e-31] [ 1.48297495e-30 -6.24644578e-10 1.93219785e-11] [-1.48297495e-30 6.24644578e-10 1.93219785e-11] [-2.82886059e-46 -6.24644578e-10 -1.93219785e-11] [ 2.82886059e-46 6.24644578e-10 -1.93219785e-11] [ 1.47138921e-30 -6.24644578e-10 1.93219785e-11] [-1.45980347e-30 6.24644578e-10 1.93219785e-11] [ 1.15857418e-32 -6.24644578e-10 -1.93219785e-11] [ 1.73786127e-32 6.24644578e-10 -1.93219785e-11] [ 1.38007941e-09 9.20610408e-10 0.00000000e+00] [-1.38007941e-09 -9.20610408e-10 1.52059340e-30] [-1.38007941e-09 9.20610408e-10 0.00000000e+00] [ 1.38007941e-09 -9.20610408e-10 6.82135359e-31] [ 1.38007941e-09 9.20610408e-10 0.00000000e+00] [-1.38007941e-09 -9.20610408e-10 -1.27012183e-30] [-1.38007941e-09 9.20610408e-10 0.00000000e+00] [ 1.38007941e-09 -9.20610408e-10 6.82135359e-31] [ 6.90207008e-10 -1.08275957e-09 -4.03217630e-10] [-6.90207008e-10 1.08275957e-09 -4.03217630e-10] [-6.90207008e-10 -1.08275957e-09 4.03217630e-10] [ 6.90207008e-10 1.08275957e-09 4.03217630e-10] [ 6.90207008e-10 -1.08275957e-09 -4.03217630e-10] [-6.90207008e-10 1.08275957e-09 -4.03217630e-10] [-6.90207008e-10 -1.08275957e-09 4.03217630e-10] [ 6.90207008e-10 1.08275957e-09 4.03217630e-10] [-6.90207008e-10 1.08275957e-09 4.03217630e-10] [ 6.90207008e-10 -1.08275957e-09 4.03217630e-10] [ 6.90207008e-10 1.08275957e-09 -4.03217630e-10] [-6.90207008e-10 -1.08275957e-09 -4.03217630e-10] [-6.90207008e-10 1.08275957e-09 4.03217630e-10] [ 6.90207008e-10 -1.08275957e-09 4.03217630e-10] [ 6.90207008e-10 1.08275957e-09 -4.03217630e-10] [-6.90207008e-10 -1.08275957e-09 -4.03217630e-10]] stress = [-6.39473768e-11 -1.13560087e-10 -1.18960131e-10 0.00000000e+00 0.00000000e+00 -1.24703987e-33] energy per atom = -8.97582078514015 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0