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 15:10:26 -428.485304 0.852106 BFGS: 1 15:10:27 -428.651083 0.483956 BFGS: 2 15:10:27 -428.761723 0.298383 BFGS: 3 15:10:28 -428.769424 0.249318 BFGS: 4 15:10:28 -428.773148 0.216226 BFGS: 5 15:10:28 -428.777189 0.187241 BFGS: 6 15:10:29 -428.787112 0.164165 BFGS: 7 15:10:29 -428.796527 0.155850 BFGS: 8 15:10:30 -428.801583 0.069167 BFGS: 9 15:10:30 -428.802971 0.064391 BFGS: 10 15:10:31 -428.803870 0.072784 BFGS: 11 15:10:31 -428.805341 0.080711 BFGS: 12 15:10:31 -428.807511 0.081992 BFGS: 13 15:10:32 -428.810052 0.071978 BFGS: 14 15:10:32 -428.812387 0.069678 BFGS: 15 15:10:33 -428.814527 0.073347 BFGS: 16 15:10:33 -428.816905 0.070405 BFGS: 17 15:10:33 -428.819608 0.073784 BFGS: 18 15:10:34 -428.822117 0.089792 BFGS: 19 15:10:34 -428.824072 0.096626 BFGS: 20 15:10:35 -428.825594 0.108311 BFGS: 21 15:10:35 -428.827030 0.115938 BFGS: 22 15:10:36 -428.828957 0.121646 BFGS: 23 15:10:36 -428.831929 0.126373 BFGS: 24 15:10:36 -428.835181 0.130060 BFGS: 25 15:10:37 -428.838767 0.133401 BFGS: 26 15:10:37 -428.842601 0.143306 BFGS: 27 15:10:37 -428.846576 0.154608 BFGS: 28 15:10:38 -428.850797 0.164283 BFGS: 29 15:10:38 -428.855031 0.173473 BFGS: 30 15:10:38 -428.859543 0.182092 BFGS: 31 15:10:39 -428.864173 0.189965 BFGS: 32 15:10:39 -428.868869 0.197395 BFGS: 33 15:10:39 -428.873616 0.204388 BFGS: 34 15:10:40 -428.878414 0.212051 BFGS: 35 15:10:40 -428.883288 0.224042 BFGS: 36 15:10:41 -428.888214 0.235551 BFGS: 37 15:10:41 -428.893180 0.246506 BFGS: 38 15:10:41 -428.898144 0.256692 BFGS: 39 15:10:41 -428.903134 0.266502 BFGS: 40 15:10:42 -428.908153 0.276057 BFGS: 41 15:10:42 -428.913192 0.285422 BFGS: 42 15:10:42 -428.918300 0.294932 BFGS: 43 15:10:43 -428.923514 0.304652 BFGS: 44 15:10:43 -428.928776 0.314340 BFGS: 45 15:10:43 -428.934068 0.323925 BFGS: 46 15:10:44 -428.939368 0.333327 BFGS: 47 15:10:44 -428.944668 0.342528 BFGS: 48 15:10:45 -428.949965 0.351531 BFGS: 49 15:10:45 -428.955249 0.360384 BFGS: 50 15:10:46 -428.960588 0.369400 BFGS: 51 15:10:46 -428.965970 0.378461 BFGS: 52 15:10:46 -428.971366 0.387429 BFGS: 53 15:10:46 -428.976762 0.396214 BFGS: 54 15:10:46 -428.982145 0.404752 BFGS: 55 15:10:47 -428.987517 0.413079 BFGS: 56 15:10:47 -428.992966 0.421443 BFGS: 57 15:10:47 -428.998412 0.429529 BFGS: 58 15:10:47 -429.003845 0.437301 BFGS: 59 15:10:48 -429.009273 0.444968 BFGS: 60 15:10:48 -429.014598 0.452010 BFGS: 61 15:10:48 -429.019775 0.458273 BFGS: 62 15:10:48 -429.024903 0.464227 BFGS: 63 15:10:48 -429.030016 0.470012 BFGS: 64 15:10:49 -429.035130 0.475688 BFGS: 65 15:10:49 -429.040253 0.481286 BFGS: 66 15:10:49 -429.045394 0.486708 BFGS: 67 15:10:49 -429.050517 0.491973 BFGS: 68 15:10:50 -429.055628 0.497168 BFGS: 69 15:10:50 -429.060744 0.502342 BFGS: 70 15:10:50 -429.065871 0.507516 BFGS: 71 15:10:50 -429.071012 0.512702 BFGS: 72 15:10:51 -429.076172 0.517841 BFGS: 73 15:10:51 -429.081333 0.522981 BFGS: 74 15:10:51 -429.086527 0.528229 BFGS: 75 15:10:51 -429.091740 0.533506 BFGS: 76 15:10:51 -429.096974 0.538816 BFGS: 77 15:10:52 -429.102225 0.544151 BFGS: 78 15:10:52 -429.107500 0.549384 BFGS: 79 15:10:52 -429.112762 0.554537 BFGS: 80 15:10:52 -429.118042 0.559793 BFGS: 81 15:10:53 -429.123336 0.565089 BFGS: 82 15:10:53 -429.128663 0.570492 BFGS: 83 15:10:53 -429.134051 0.575880 BFGS: 84 15:10:53 -429.139605 0.581466 BFGS: 85 15:10:53 -429.145354 0.587250 BFGS: 86 15:10:53 -429.151253 0.592993 BFGS: 87 15:10:54 -429.157172 0.598396 BFGS: 88 15:10:54 -429.163128 0.603703 BFGS: 89 15:10:54 -429.169135 0.608900 BFGS: 90 15:10:54 -429.175208 0.614083 BFGS: 91 15:10:54 -429.181348 0.619204 BFGS: 92 15:10:55 -429.187552 0.624308 BFGS: 93 15:10:55 -429.193829 0.629369 BFGS: 94 15:10:55 -429.200189 0.634380 BFGS: 95 15:10:55 -429.206635 0.639386 BFGS: 96 15:10:55 -429.213170 0.644394 BFGS: 97 15:10:55 -429.219796 0.649362 BFGS: 98 15:10:56 -429.226497 0.654251 BFGS: 99 15:10:56 -429.233271 0.659141 BFGS: 100 15:10:56 -429.240133 0.663992 BFGS: 101 15:10:56 -429.247093 0.668865 BFGS: 102 15:10:56 -429.254140 0.673690 BFGS: 103 15:10:56 -429.261222 0.678521 BFGS: 104 15:10:56 -429.268346 0.683378 BFGS: 105 15:10:57 -429.275504 0.688267 BFGS: 106 15:10:57 -429.282714 0.693512 BFGS: 107 15:10:57 -429.289981 0.698662 BFGS: 108 15:10:57 -429.297298 0.703689 BFGS: 109 15:10:57 -429.304660 0.708774 BFGS: 110 15:10:58 -429.312061 0.713718 BFGS: 111 15:10:58 -429.319502 0.718718 BFGS: 112 15:10:58 -429.326978 0.723557 BFGS: 113 15:10:58 -429.334496 0.728399 BFGS: 114 15:10:58 -429.342028 0.732901 BFGS: 115 15:10:59 -429.349578 0.737530 BFGS: 116 15:10:59 -429.357151 0.741901 BFGS: 117 15:10:59 -429.364759 0.746580 BFGS: 118 15:10:59 -429.372497 0.751677 BFGS: 119 15:11:00 -429.380933 0.758220 BFGS: 120 15:11:00 -429.390034 0.763425 BFGS: 121 15:11:00 -429.399664 0.769549 BFGS: 122 15:11:00 -429.409943 0.773367 BFGS: 123 15:11:00 -429.420802 0.780943 BFGS: 124 15:11:01 -429.432115 0.796861 BFGS: 125 15:11:01 -429.443894 0.800533 BFGS: 126 15:11:01 -429.455990 0.804384 BFGS: 127 15:11:01 -429.468260 0.807612 BFGS: 128 15:11:01 -429.480718 0.810672 BFGS: 129 15:11:01 -429.493374 0.813539 BFGS: 130 15:11:02 -429.506186 0.815482 BFGS: 131 15:11:02 -429.518961 0.817370 BFGS: 132 15:11:02 -429.531757 0.819437 BFGS: 133 15:11:02 -429.544578 0.821531 BFGS: 134 15:11:02 -429.557403 0.823694 BFGS: 135 15:11:03 -429.570242 0.825844 BFGS: 136 15:11:03 -429.583080 0.827850 BFGS: 137 15:11:03 -429.595909 0.829588 BFGS: 138 15:11:03 -429.608740 0.830977 BFGS: 139 15:11:04 -429.621538 0.832247 BFGS: 140 15:11:04 -429.634316 0.833384 BFGS: 141 15:11:04 -429.647076 0.834403 BFGS: 142 15:11:04 -429.659819 0.835298 BFGS: 143 15:11:04 -429.672542 0.836066 BFGS: 144 15:11:05 -429.685244 0.836700 BFGS: 145 15:11:05 -429.697924 0.837196 BFGS: 146 15:11:05 -429.710580 0.837546 BFGS: 147 15:11:05 -429.723209 0.837745 BFGS: 148 15:11:05 -429.735809 0.837785 BFGS: 149 15:11:06 -429.748379 0.837662 BFGS: 150 15:11:06 -429.760916 0.837368 BFGS: 151 15:11:06 -429.773418 0.836896 BFGS: 152 15:11:06 -429.785883 0.836240 BFGS: 153 15:11:06 -429.798308 0.835393 BFGS: 154 15:11:07 -429.810695 0.834352 BFGS: 155 15:11:07 -429.823039 0.833116 BFGS: 156 15:11:07 -429.835338 0.831665 BFGS: 157 15:11:07 -429.847590 0.829990 BFGS: 158 15:11:08 -429.859794 0.828081 BFGS: 159 15:11:08 -429.871947 0.825930 BFGS: 160 15:11:08 -429.884046 0.823522 BFGS: 161 15:11:08 -429.896093 0.820840 BFGS: 162 15:11:08 -429.908096 0.817896 BFGS: 163 15:11:09 -429.920047 0.814650 BFGS: 164 15:11:09 -429.931943 0.811107 BFGS: 165 15:11:09 -429.943780 0.807251 BFGS: 166 15:11:09 -429.955558 0.803072 BFGS: 167 15:11:09 -429.967277 0.798548 BFGS: 168 15:11:09 -429.978942 0.793696 BFGS: 169 15:11:10 -429.990592 0.788329 BFGS: 170 15:11:10 -430.002154 0.782608 BFGS: 171 15:11:10 -430.013648 0.776771 BFGS: 172 15:11:10 -430.025059 0.770975 BFGS: 173 15:11:10 -430.036343 0.765128 BFGS: 174 15:11:10 -430.047549 0.759585 BFGS: 175 15:11:11 -430.058561 0.753810 BFGS: 176 15:11:11 -430.069417 0.748369 BFGS: 177 15:11:11 -430.080046 0.743059 BFGS: 178 15:11:11 -430.092020 0.735860 BFGS: 179 15:11:11 -430.137653 0.672200 BFGS: 180 15:11:11 -430.178147 0.607286 BFGS: 181 15:11:12 -430.199964 0.561553 BFGS: 182 15:11:12 -430.228640 0.400000 BFGS: 183 15:11:12 -430.244309 0.375781 BFGS: 184 15:11:12 -430.260007 0.351225 BFGS: 185 15:11:12 -430.275554 0.330075 BFGS: 186 15:11:13 -430.291027 0.310510 BFGS: 187 15:11:13 -430.306437 0.292098 BFGS: 188 15:11:13 -430.321789 0.274573 BFGS: 189 15:11:13 -430.337081 0.258694 BFGS: 190 15:11:13 -430.352295 0.255653 BFGS: 191 15:11:13 -430.367419 0.252734 BFGS: 192 15:11:14 -430.382444 0.249919 BFGS: 193 15:11:14 -430.397367 0.247201 BFGS: 194 15:11:14 -430.412184 0.244649 BFGS: 195 15:11:14 -430.426904 0.242161 BFGS: 196 15:11:14 -430.441543 0.239702 BFGS: 197 15:11:15 -430.456098 0.237208 BFGS: 198 15:11:15 -430.470546 0.234612 BFGS: 199 15:11:15 -430.484775 0.232053 BFGS: 200 15:11:15 -430.498786 0.229136 BFGS: 201 15:11:15 -430.512436 0.225872 BFGS: 202 15:11:15 -430.525711 0.222742 BFGS: 203 15:11:16 -430.538606 0.219713 BFGS: 204 15:11:16 -430.551112 0.216912 BFGS: 205 15:11:16 -430.563220 0.214186 BFGS: 206 15:11:16 -430.574902 0.211517 BFGS: 207 15:11:16 -430.586139 0.208924 BFGS: 208 15:11:17 -430.596917 0.206301 BFGS: 209 15:11:17 -430.607214 0.203718 BFGS: 210 15:11:17 -430.617028 0.201279 BFGS: 211 15:11:17 -430.626370 0.199060 BFGS: 212 15:11:17 -430.635229 0.196632 BFGS: 213 15:11:18 -430.643577 0.194188 BFGS: 214 15:11:18 -430.651417 0.191794 BFGS: 215 15:11:18 -430.658751 0.189418 BFGS: 216 15:11:18 -430.665580 0.186879 BFGS: 217 15:11:19 -430.671888 0.184289 BFGS: 218 15:11:19 -430.677688 0.184779 BFGS: 219 15:11:19 -430.682999 0.185511 BFGS: 220 15:11:19 -430.687842 0.186161 BFGS: 221 15:11:19 -430.692248 0.186690 BFGS: 222 15:11:20 -430.696262 0.187064 BFGS: 223 15:11:20 -430.699947 0.187265 BFGS: 224 15:11:20 -430.703388 0.187232 BFGS: 225 15:11:20 -430.706710 0.186899 BFGS: 226 15:11:20 -430.710078 0.186000 BFGS: 227 15:11:21 -430.713726 0.184206 BFGS: 228 15:11:21 -430.717876 0.181843 BFGS: 229 15:11:21 -430.722652 0.178845 BFGS: 230 15:11:21 -430.728321 0.173555 BFGS: 231 15:11:21 -430.735303 0.166516 BFGS: 232 15:11:22 -430.744485 0.156745 BFGS: 233 15:11:22 -430.755225 0.144529 BFGS: 234 15:11:22 -430.766207 0.130622 BFGS: 235 15:11:22 -430.777375 0.132019 BFGS: 236 15:11:22 -430.788461 0.140468 BFGS: 237 15:11:23 -430.797399 0.141774 BFGS: 238 15:11:23 -430.801759 0.151090 BFGS: 239 15:11:23 -430.804345 0.167854 BFGS: 240 15:11:23 -430.806058 0.176245 BFGS: 241 15:11:23 -430.807251 0.177609 BFGS: 242 15:11:24 -430.808183 0.171749 BFGS: 243 15:11:24 -430.809081 0.160969 BFGS: 244 15:11:24 -430.811335 0.133117 BFGS: 245 15:11:24 -430.815451 0.093293 BFGS: 246 15:11:24 -430.822641 0.069239 BFGS: 247 15:11:24 -430.828419 0.065640 BFGS: 248 15:11:25 -430.832791 0.062944 BFGS: 249 15:11:25 -430.836098 0.053020 BFGS: 250 15:11:25 -430.838244 0.036751 BFGS: 251 15:11:25 -430.839033 0.017447 BFGS: 252 15:11:25 -430.839199 0.012183 BFGS: 253 15:11:26 -430.839382 0.003423 BFGS: 254 15:11:26 -430.839396 0.001801 BFGS: 255 15:11:26 -430.839398 0.000334 BFGS: 256 15:11:26 -430.839398 0.000044 BFGS: 257 15:11:26 -430.839398 0.000007 BFGS: 258 15:11:26 -430.839398 0.000002 BFGS: 259 15:11:27 -430.839398 0.000000 BFGS: 260 15:11:27 -430.839398 0.000000 BFGS: 261 15:11:27 -430.839398 0.000000 BFGS: 262 15:11:27 -430.839398 0.000000 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