element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP84_10_i4m3n10o_7o Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.2304', '0.56199443', '0.82587457', '105.9394', '0.75170035', '0.21556713', '0.64786681', '0.40301867', '0.39671244', '0.10633634', '0.0072051833', '0.11256226', '0.32852543', '0.41257573', '0.62199539', '0.25593437', '0.21573968', '0.92663575', '0.237792', '0.38521248', '0.28897077', '0.46212573', '0.32017794', '0.78669083', '0.25041494', '0.10766276', '0.77151708', '0.86579596', '0.32364324', '0.76048633', '0.63861712', '0.17262042', '0.71397819', '0.69599076', '0.16299929', '0.21355891', '0.48833224', '0.15774796', '0.28471863', '0.2816605', '0.18000525', '0.27279029', '0.078827899', '0.0046519917', '0.24148892', '0.33805941', '0.50047909', '0.2292439', '0.66037839', '0.10974035', '0.18433328', '0.3596264', '0.21837318', '0.81614252', '0.61683395', '0.4051281', '0.31458579', '0.59536731', '0.40230694', '0.81682647', '0.36178853', '0.2276838', '0.31706598', '0.20693573', '0.098145849', '0.81292078', '0.98749518', '0.91307531', '0.68555502', '0.25327536'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['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'] representative atom coordinates = [[0. 0.75170035 0. ] [0.35213319 0. 0.21556713] [0.60328756 0. 0.40301867] [0.99279482 0. 0.10633634] [0.67147457 0. 0.11256226] [0.37800461 0.5 0.41257573] [0.78426032 0.5 0.25593437] [0.762208 0.5 0.92663575] [0.53787427 0.28897077 0.38521248] [0.74958506 0.78669083 0.32017794] [0.13420404 0.77151708 0.10766276] [0.36138288 0.76048633 0.32364324] [0.30400924 0.71397819 0.17262042] [0.51166776 0.21355891 0.16299929] [0.7183395 0.28471863 0.15774796] [0.9211721 0.27279029 0.18000525] [0.66194059 0.24148892 0.00465199] [0.33962161 0.2292439 0.50047909] [0.6403736 0.18433328 0.10974035] [0.38316605 0.81614252 0.21837318] [0.40463269 0.31458579 0.4051281 ] [0.63821147 0.81682647 0.40230694] [0.79306427 0.31706598 0.2276838 ] [0.01250482 0.81292078 0.09814585] [0.74672464 0.68555502 0.91307531]] spacegroup = 10 cell = [[12.5784, 0, 0], [0, 8.5594, 0], [4.1825801337271, 0, 14.644832111873]] ========================================= Step Time Energy fmax BFGS: 0 14:05:35 -1148.041674 1.545796 BFGS: 1 14:05:36 -1148.730184 0.744342 BFGS: 2 14:05:36 -1148.959379 0.488273 BFGS: 3 14:05:36 -1149.060765 0.336459 BFGS: 4 14:05:36 -1149.112290 0.225140 BFGS: 5 14:05:36 -1149.127601 0.224556 BFGS: 6 14:05:36 -1149.140083 0.223715 BFGS: 7 14:05:36 -1149.151573 0.220527 BFGS: 8 14:05:36 -1149.163136 0.214234 BFGS: 9 14:05:36 -1149.173930 0.202907 BFGS: 10 14:05:37 -1149.184600 0.186387 BFGS: 11 14:05:37 -1149.195827 0.162737 BFGS: 12 14:05:37 -1149.206441 0.135940 BFGS: 13 14:05:37 -1149.216685 0.112024 BFGS: 14 14:05:37 -1149.224441 0.107992 BFGS: 15 14:05:37 -1149.231781 0.093487 BFGS: 16 14:05:37 -1149.238176 0.098221 BFGS: 17 14:05:37 -1149.242739 0.106515 BFGS: 18 14:05:37 -1149.246711 0.093315 BFGS: 19 14:05:37 -1149.250675 0.069199 BFGS: 20 14:05:37 -1149.255761 0.091429 BFGS: 21 14:05:37 -1149.260499 0.100592 BFGS: 22 14:05:37 -1149.265422 0.099219 BFGS: 23 14:05:37 -1149.270450 0.080330 BFGS: 24 14:05:37 -1149.272100 0.066758 BFGS: 25 14:05:38 -1149.276296 0.086885 BFGS: 26 14:05:38 -1149.279852 0.105456 BFGS: 27 14:05:38 -1149.282884 0.099301 BFGS: 28 14:05:38 -1149.285697 0.091470 BFGS: 29 14:05:38 -1149.291409 0.087692 BFGS: 30 14:05:38 -1149.296099 0.093253 BFGS: 31 14:05:38 -1149.301041 0.123201 BFGS: 32 14:05:38 -1149.305275 0.115289 BFGS: 33 14:05:38 -1149.308682 0.083242 BFGS: 34 14:05:38 -1149.312220 0.073873 BFGS: 35 14:05:38 -1149.315690 0.065091 BFGS: 36 14:05:38 -1149.317514 0.073534 BFGS: 37 14:05:38 -1149.319990 0.076404 BFGS: 38 14:05:38 -1149.321720 0.074542 BFGS: 39 14:05:39 -1149.323602 0.077660 BFGS: 40 14:05:39 -1149.324690 0.077197 BFGS: 41 14:05:39 -1149.326070 0.064994 BFGS: 42 14:05:39 -1149.327344 0.043132 BFGS: 43 14:05:39 -1149.328442 0.048716 BFGS: 44 14:05:39 -1149.328175 0.045302 BFGS: 45 14:05:39 -1149.329493 0.036421 BFGS: 46 14:05:39 -1149.330139 0.035393 BFGS: 47 14:05:40 -1149.331089 0.040576 BFGS: 48 14:05:40 -1149.331839 0.037673 BFGS: 49 14:05:40 -1149.332729 0.035978 BFGS: 50 14:05:40 -1149.333701 0.034351 BFGS: 51 14:05:40 -1149.334181 0.042193 BFGS: 52 14:05:40 -1149.334918 0.043492 BFGS: 53 14:05:41 -1149.335642 0.039352 BFGS: 54 14:05:41 -1149.336304 0.041881 BFGS: 55 14:05:41 -1149.336985 0.039806 BFGS: 56 14:05:41 -1149.337278 0.034710 BFGS: 57 14:05:41 -1149.337304 0.036357 BFGS: 58 14:05:41 -1149.337828 0.035771 BFGS: 59 14:05:41 -1149.338372 0.032991 BFGS: 60 14:05:41 -1149.338873 0.033892 BFGS: 61 14:05:41 -1149.338977 0.038915 BFGS: 62 14:05:41 -1149.339605 0.037970 BFGS: 63 14:05:41 -1149.339924 0.039260 BFGS: 64 14:05:41 -1149.340403 0.049824 BFGS: 65 14:05:41 -1149.341346 0.051342 BFGS: 66 14:05:41 -1149.338681 0.042824 BFGS: 67 14:05:41 -1149.339695 0.046749 BFGS: 68 14:05:42 -1149.341110 0.043493 BFGS: 69 14:05:42 -1149.342740 0.052155 BFGS: 70 14:05:42 -1149.341231 0.055107 BFGS: 71 14:05:42 -1149.342599 0.050393 BFGS: 72 14:05:42 -1149.344378 0.054928 BFGS: 73 14:05:42 -1149.345922 0.048139 BFGS: 74 14:05:42 -1149.347342 0.056253 BFGS: 75 14:05:42 -1149.348443 0.056382 BFGS: 76 14:05:42 -1149.349742 0.052967 BFGS: 77 14:05:42 -1149.349530 0.079672 BFGS: 78 14:05:42 -1149.351740 0.080955 BFGS: 79 14:05:42 -1149.353730 0.073160 BFGS: 80 14:05:42 -1149.356570 0.063086 BFGS: 81 14:05:42 -1149.359558 0.075114 BFGS: 82 14:05:43 -1149.361964 0.074527 BFGS: 83 14:05:43 -1149.365103 0.087988 BFGS: 84 14:05:43 -1149.368118 0.086638 BFGS: 85 14:05:43 -1149.369196 0.071555 BFGS: 86 14:05:43 -1149.373743 0.066169 BFGS: 87 14:05:43 -1149.375269 0.089235 BFGS: 88 14:05:43 -1149.380962 0.098112 BFGS: 89 14:05:43 -1149.387068 0.097050 BFGS: 90 14:05:43 -1149.392683 0.076220 BFGS: 91 14:05:43 -1149.395699 0.054471 BFGS: 92 14:05:44 -1149.400663 0.059944 BFGS: 93 14:05:44 -1149.401781 0.052465 BFGS: 94 14:05:44 -1149.404460 0.055619 BFGS: 95 14:05:44 -1149.406289 0.060896 BFGS: 96 14:05:44 -1149.409744 0.057959 BFGS: 97 14:05:44 -1149.409778 0.052471 BFGS: 98 14:05:44 -1149.411132 0.048274 BFGS: 99 14:05:44 -1149.412965 0.042204 BFGS: 100 14:05:44 -1149.415201 0.048389 BFGS: 101 14:05:44 -1149.420334 0.055464 BFGS: 102 14:05:45 -1149.423803 0.050627 BFGS: 103 14:05:45 -1149.425568 0.053046 BFGS: 104 14:05:45 -1149.430073 0.059292 BFGS: 105 14:05:45 -1149.433985 0.061734 BFGS: 106 14:05:45 -1149.438961 0.067157 BFGS: 107 14:05:45 -1149.441424 0.061974 BFGS: 108 14:05:45 -1149.443182 0.050161 BFGS: 109 14:05:45 -1149.444215 0.039539 BFGS: 110 14:05:45 -1149.446257 0.033761 BFGS: 111 14:05:45 -1149.447290 0.037126 BFGS: 112 14:05:45 -1149.448862 0.034599 BFGS: 113 14:05:45 -1149.449805 0.028668 BFGS: 114 14:05:45 -1149.450691 0.029706 BFGS: 115 14:05:45 -1149.451338 0.033848 BFGS: 116 14:05:46 -1149.453137 0.032304 BFGS: 117 14:05:46 -1149.454189 0.031796 BFGS: 118 14:05:46 -1149.454980 0.036016 BFGS: 119 14:05:46 -1149.455669 0.035019 BFGS: 120 14:05:46 -1149.456394 0.027300 BFGS: 121 14:05:46 -1149.457076 0.031025 BFGS: 122 14:05:46 -1149.457892 0.031809 BFGS: 123 14:05:46 -1149.458596 0.029380 BFGS: 124 14:05:46 -1149.459007 0.028137 BFGS: 125 14:05:46 -1149.460161 0.025731 BFGS: 126 14:05:46 -1149.460170 0.033914 BFGS: 127 14:05:46 -1149.460729 0.039389 BFGS: 128 14:05:47 -1149.461871 0.034970 BFGS: 129 14:05:47 -1149.462579 0.035255 BFGS: 130 14:05:47 -1149.463190 0.029057 BFGS: 131 14:05:47 -1149.463291 0.028979 BFGS: 132 14:05:47 -1149.462462 0.025320 BFGS: 133 14:05:47 -1149.462823 0.021397 BFGS: 134 14:05:47 -1149.463180 0.022836 BFGS: 135 14:05:47 -1149.463503 0.017257 BFGS: 136 14:05:47 -1149.463334 0.017623 BFGS: 137 14:05:47 -1149.463874 0.016904 BFGS: 138 14:05:47 -1149.464031 0.016350 BFGS: 139 14:05:47 -1149.464221 0.016015 BFGS: 140 14:05:48 -1149.464184 0.017988 BFGS: 141 14:05:48 -1149.464577 0.021047 BFGS: 142 14:05:48 -1149.464824 0.027919 BFGS: 143 14:05:48 -1149.465524 0.029032 BFGS: 144 14:05:48 -1149.466272 0.026248 BFGS: 145 14:05:48 -1149.466613 0.024116 BFGS: 146 14:05:48 -1149.467072 0.021291 BFGS: 147 14:05:48 -1149.469629 0.029057 BFGS: 148 14:05:48 -1149.470165 0.031021 BFGS: 149 14:05:48 -1149.469923 0.024992 BFGS: 150 14:05:48 -1149.470244 0.014961 BFGS: 151 14:05:48 -1149.470478 0.011008 BFGS: 152 14:05:49 -1149.473423 0.012738 BFGS: 153 14:05:49 -1149.474343 0.017090 BFGS: 154 14:05:49 -1149.474539 0.019784 BFGS: 155 14:05:49 -1149.475090 0.019019 BFGS: 156 14:05:49 -1149.475279 0.014913 BFGS: 157 14:05:49 -1149.475451 0.014263 BFGS: 158 14:05:49 -1149.475534 0.011345 BFGS: 159 14:05:49 -1149.475595 0.013606 BFGS: 160 14:05:49 -1149.475730 0.015316 BFGS: 161 14:05:49 -1149.475898 0.015228 BFGS: 162 14:05:49 -1149.476044 0.018732 BFGS: 163 14:05:50 -1149.476318 0.022460 BFGS: 164 14:05:50 -1149.477029 0.021996 BFGS: 165 14:05:50 -1149.477314 0.014804 BFGS: 166 14:05:50 -1149.477926 0.014689 BFGS: 167 14:05:50 -1149.478067 0.012599 BFGS: 168 14:05:50 -1149.477785 0.009816 BFGS: 169 14:05:50 -1149.477821 0.009769 BFGS: 170 14:05:50 -1149.477887 0.009765 BFGS: 171 14:05:50 -1149.478009 0.010100 BFGS: 172 14:05:50 -1149.478060 0.010452 BFGS: 173 14:05:50 -1149.478446 0.010757 BFGS: 174 14:05:50 -1149.478847 0.010764 BFGS: 175 14:05:50 -1149.478955 0.011518 BFGS: 176 14:05:51 -1149.479212 0.012826 BFGS: 177 14:05:51 -1149.479814 0.015973 BFGS: 178 14:05:51 -1149.480266 0.020162 BFGS: 179 14:05:51 -1149.480785 0.019336 BFGS: 180 14:05:51 -1149.480972 0.012723 BFGS: 181 14:05:51 -1149.481038 0.007668 BFGS: 182 14:05:51 -1149.481122 0.005420 BFGS: 183 14:05:51 -1149.481138 0.004189 BFGS: 184 14:05:51 -1149.481167 0.003996 BFGS: 185 14:05:51 -1149.481171 0.003949 BFGS: 186 14:05:51 -1149.481186 0.003883 BFGS: 187 14:05:51 -1149.481177 0.004192 BFGS: 188 14:05:51 -1149.481442 0.005587 BFGS: 189 14:05:52 -1149.481865 0.008042 BFGS: 190 14:05:52 -1149.481995 0.010729 BFGS: 191 14:05:52 -1149.481877 0.013380 BFGS: 192 14:05:52 -1149.481709 0.012299 BFGS: 193 14:05:52 -1149.481957 0.009396 BFGS: 194 14:05:52 -1149.482366 0.008140 BFGS: 195 14:05:52 -1149.482386 0.006807 BFGS: 196 14:05:52 -1149.482786 0.005282 BFGS: 197 14:05:52 -1149.483192 0.003304 BFGS: 198 14:05:52 -1149.483219 0.002512 BFGS: 199 14:05:52 -1149.483219 0.002692 BFGS: 200 14:05:52 -1149.483213 0.002709 BFGS: 201 14:05:52 -1149.483220 0.002713 BFGS: 202 14:05:52 -1149.483220 0.002639 BFGS: 203 14:05:53 -1149.483216 0.002510 BFGS: 204 14:05:53 -1149.483226 0.003535 BFGS: 205 14:05:53 -1149.482722 0.004932 BFGS: 206 14:05:53 -1149.482934 0.006366 BFGS: 207 14:05:53 -1149.483030 0.006853 BFGS: 208 14:05:53 -1149.483058 0.005729 BFGS: 209 14:05:53 -1149.483637 0.003397 BFGS: 210 14:05:53 -1149.483647 0.001921 BFGS: 211 14:05:53 -1149.483844 0.001088 BFGS: 212 14:05:54 -1149.483841 0.000807 BFGS: 213 14:05:54 -1149.483841 0.000757 BFGS: 214 14:05:54 -1149.483839 0.000757 BFGS: 215 14:05:54 -1149.483846 0.000760 BFGS: 216 14:05:54 -1149.483844 0.000764 BFGS: 217 14:05:54 -1149.483838 0.000766 BFGS: 218 14:05:54 -1149.483839 0.000960 BFGS: 219 14:05:54 -1149.483827 0.001447 BFGS: 220 14:05:54 -1149.483823 0.001850 BFGS: 221 14:05:54 -1149.484204 0.001726 BFGS: 222 14:05:54 -1149.484201 0.000852 BFGS: 223 14:05:54 -1149.484219 0.000212 BFGS: 224 14:05:54 -1149.484218 0.000021 BFGS: 225 14:05:54 -1149.484044 0.000105 BFGS: 226 14:05:54 -1149.484218 0.000478 BFGS: 227 14:05:55 -1149.484230 0.000091 BFGS: 228 14:05:55 -1149.484220 0.000072 BFGS: 229 14:05:55 -1149.484225 0.000003 BFGS: 230 14:05:55 -1149.484218 0.000001 BFGS: 231 14:05:55 -1149.484216 0.000001 BFGS: 232 14:05:55 -1149.484216 0.000001 BFGS: 233 14:05:55 -1149.484211 0.000001 BFGS: 234 14:05:55 -1149.484220 0.000000 BFGS: 235 14:05:55 -1149.484220 0.000001 BFGS: 236 14:05:55 -1149.484218 0.000001 BFGS: 237 14:05:55 -1149.484219 0.000001 BFGS: 238 14:05:56 -1149.484212 0.000001 BFGS: 239 14:05:56 -1149.484218 0.000001 BFGS: 240 14:05:56 -1149.484221 0.000003 BFGS: 241 14:05:56 -1149.484218 0.000001 BFGS: 242 14:05:56 -1149.484222 0.000003 BFGS: 243 14:05:56 -1149.484216 0.000001 BFGS: 244 14:05:56 -1149.484218 0.000001 BFGS: 245 14:05:56 -1149.484217 0.000001 BFGS: 246 14:05:56 -1149.484218 0.000001 BFGS: 247 14:05:56 -1149.484219 0.000001 BFGS: 248 14:05:56 -1149.484214 0.000001 BFGS: 249 14:05:56 -1149.484215 0.000000 BFGS: 250 14:05:57 -1149.484224 0.000001 BFGS: 251 14:05:57 -1149.484222 0.000000 BFGS: 252 14:05:57 -1149.484218 0.000001 BFGS: 253 14:05:57 -1149.484219 0.000001 BFGS: 254 14:05:57 -1149.484224 0.000001 BFGS: 255 14:05:57 -1149.484223 0.000000 BFGS: 256 14:05:57 -1149.484222 0.000001 BFGS: 257 14:05:57 -1149.484222 0.000001 BFGS: 258 14:05:58 -1149.484215 0.000001 BFGS: 259 14:05:58 -1149.484215 0.000001 BFGS: 260 14:05:58 -1149.484213 0.000000 BFGS: 261 14:05:58 -1149.484217 0.000001 BFGS: 262 14:05:58 -1149.484218 0.000000 BFGS: 263 14:05:58 -1149.484212 0.000001 BFGS: 264 14:05:58 -1149.484219 0.000001 BFGS: 265 14:05:58 -1149.484218 0.000001 BFGS: 266 14:05:58 -1149.484216 0.000001 BFGS: 267 14:05:58 -1149.484210 0.000001 BFGS: 268 14:05:59 -1149.484217 0.000000 BFGS: 269 14:05:59 -1149.484214 0.000001 BFGS: 270 14:05:59 -1149.484214 0.000001 BFGS: 271 14:05:59 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-1149.484219 0.000001 BFGS: 9932 14:12:20 -1149.484213 0.000001 BFGS: 9933 14:12:20 -1149.484222 0.000001 BFGS: 9934 14:12:20 -1149.484218 0.000001 BFGS: 9935 14:12:20 -1149.484214 0.000001 BFGS: 9936 14:12:20 -1149.484218 0.000001 BFGS: 9937 14:12:20 -1149.484214 0.000001 BFGS: 9938 14:12:20 -1149.484220 0.000001 BFGS: 9939 14:12:20 -1149.484218 0.000001 BFGS: 9940 14:12:20 -1149.484217 0.000001 BFGS: 9941 14:12:20 -1149.484217 0.000001 BFGS: 9942 14:12:20 -1149.484217 0.000001 BFGS: 9943 14:12:20 -1149.484215 0.000001 BFGS: 9944 14:12:20 -1149.484218 0.000001 BFGS: 9945 14:12:20 -1149.484215 0.000001 BFGS: 9946 14:12:20 -1149.484218 0.000001 BFGS: 9947 14:12:21 -1149.484218 0.000001 BFGS: 9948 14:12:21 -1149.484214 0.000001 BFGS: 9949 14:12:21 -1149.484219 0.000001 BFGS: 9950 14:12:21 -1149.484217 0.000001 BFGS: 9951 14:12:21 -1149.484218 0.000001 BFGS: 9952 14:12:21 -1149.484218 0.000001 BFGS: 9953 14:12:21 -1149.484217 0.000001 BFGS: 9954 14:12:21 -1149.484215 0.000001 BFGS: 9955 14:12:21 -1149.484217 0.000001 BFGS: 9956 14:12:21 -1149.484217 0.000001 BFGS: 9957 14:12:21 -1149.484042 0.000105 BFGS: 9958 14:12:21 -1149.484217 0.000001 BFGS: 9959 14:12:21 -1149.484218 0.000001 BFGS: 9960 14:12:21 -1149.484214 0.000001 BFGS: 9961 14:12:21 -1149.484218 0.000001 BFGS: 9962 14:12:21 -1149.484215 0.000001 BFGS: 9963 14:12:21 -1149.484219 0.000001 BFGS: 9964 14:12:21 -1149.484218 0.000001 BFGS: 9965 14:12:21 -1149.484217 0.000001 BFGS: 9966 14:12:21 -1149.484216 0.000001 BFGS: 9967 14:12:21 -1149.484218 0.000001 BFGS: 9968 14:12:21 -1149.484216 0.000001 BFGS: 9969 14:12:21 -1149.484217 0.000001 BFGS: 9970 14:12:22 -1149.484218 0.000001 BFGS: 9971 14:12:22 -1149.484221 0.000001 BFGS: 9972 14:12:22 -1149.484217 0.000001 BFGS: 9973 14:12:22 -1149.484215 0.000001 BFGS: 9974 14:12:22 -1149.484218 0.000001 BFGS: 9975 14:12:22 -1149.484216 0.000001 BFGS: 9976 14:12:22 -1149.484218 0.000001 BFGS: 9977 14:12:22 -1149.484217 0.000001 BFGS: 9978 14:12:22 -1149.484216 0.000001 BFGS: 9979 14:12:22 -1149.484216 0.000001 BFGS: 9980 14:12:22 -1149.484219 0.000001 BFGS: 9981 14:12:22 -1149.484215 0.000001 BFGS: 9982 14:12:22 -1149.484216 0.000001 BFGS: 9983 14:12:22 -1149.484046 0.000105 BFGS: 9984 14:12:22 -1149.484215 0.000001 BFGS: 9985 14:12:22 -1149.484216 0.000001 BFGS: 9986 14:12:22 -1149.484218 0.000001 BFGS: 9987 14:12:22 -1149.484217 0.000001 BFGS: 9988 14:12:22 -1149.484216 0.000001 BFGS: 9989 14:12:22 -1149.484219 0.000001 BFGS: 9990 14:12:22 -1149.484215 0.000001 BFGS: 9991 14:12:22 -1149.484218 0.000001 BFGS: 9992 14:12:23 -1149.484219 0.000001 BFGS: 9993 14:12:23 -1149.484213 0.000001 BFGS: 9994 14:12:23 -1149.484220 0.000001 BFGS: 9995 14:12:23 -1149.484216 0.000001 BFGS: 9996 14:12:23 -1149.484216 0.000001 BFGS: 9997 14:12:23 -1149.484218 0.000001 BFGS: 9998 14:12:23 -1149.484218 0.000001 BFGS: 9999 14:12:23 -1149.484218 0.000001 BFGS: 10000 14:12:23 -1149.484216 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 7.037207771308987e-07 eV/Angstrom Maximum stress component: 2.0841135801637836e-08 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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 7.74176354e-01 1.23618890e-32] [0.00000000e+00 2.25823646e-01 2.05165805e-33] [3.79447167e-01 0.00000000e+00 2.34883337e-01] [6.20552833e-01 0.00000000e+00 7.65116663e-01] [6.36064440e-01 0.00000000e+00 3.82129661e-01] [3.63935560e-01 0.00000000e+00 6.17870339e-01] [6.41774116e-02 0.00000000e+00 8.82092127e-02] [9.35822588e-01 0.00000000e+00 9.11790787e-01] [6.60644055e-01 0.00000000e+00 1.27546674e-01] [3.39355945e-01 0.00000000e+00 8.72453326e-01] [3.89528470e-01 5.00000000e-01 4.28650827e-01] [6.10471530e-01 5.00000000e-01 5.71349173e-01] [8.36170347e-01 5.00000000e-01 2.18047293e-01] [1.63829653e-01 5.00000000e-01 7.81952707e-01] [6.98918352e-01 5.00000000e-01 9.32850632e-01] [3.01081648e-01 5.00000000e-01 6.71493683e-02] [5.33947785e-01 2.69437980e-01 3.87954401e-01] [4.66052215e-01 2.69437980e-01 6.12045599e-01] [4.66052215e-01 7.30562020e-01 6.12045599e-01] [5.33947785e-01 7.30562020e-01 3.87954401e-01] [7.51219408e-01 7.46815976e-01 3.17202833e-01] [2.48780592e-01 7.46815976e-01 6.82797167e-01] [2.48780592e-01 2.53184024e-01 6.82797167e-01] [7.51219408e-01 2.53184024e-01 3.17202833e-01] [1.44252107e-01 7.16393706e-01 9.40752127e-02] [8.55747893e-01 7.16393706e-01 9.05924787e-01] [8.55747893e-01 2.83606294e-01 9.05924787e-01] [1.44252107e-01 2.83606294e-01 9.40752127e-02] [3.58882800e-01 7.36387749e-01 3.26798954e-01] [6.41117200e-01 7.36387749e-01 6.73201046e-01] [6.41117200e-01 2.63612251e-01 6.73201046e-01] [3.58882800e-01 2.63612251e-01 3.26798954e-01] [3.11642793e-01 7.47802994e-01 1.66487679e-01] [6.88357207e-01 7.47802994e-01 8.33512321e-01] [6.88357207e-01 2.52197006e-01 8.33512321e-01] [3.11642793e-01 2.52197006e-01 1.66487679e-01] [5.17335161e-01 2.29081116e-01 1.74534981e-01] [4.82664839e-01 2.29081116e-01 8.25465019e-01] [4.82664839e-01 7.70918884e-01 8.25465019e-01] [5.17335161e-01 7.70918884e-01 1.74534981e-01] [7.32723685e-01 2.79086450e-01 1.53493418e-01] [2.67276315e-01 2.79086450e-01 8.46506582e-01] [2.67276315e-01 7.20913550e-01 8.46506582e-01] [7.32723685e-01 7.20913550e-01 1.53493418e-01] [9.30532451e-01 2.23554364e-01 1.75771185e-01] [6.94675487e-02 2.23554364e-01 8.24228815e-01] [6.94675487e-02 7.76445636e-01 8.24228815e-01] [9.30532451e-01 7.76445636e-01 1.75771185e-01] [6.58282937e-01 2.24369271e-01 1.09949158e-02] [3.41717063e-01 2.24369271e-01 9.89005084e-01] [3.41717063e-01 7.75630729e-01 9.89005084e-01] [6.58282937e-01 7.75630729e-01 1.09949158e-02] [3.42487975e-01 2.22410533e-01 5.04267206e-01] [6.57512025e-01 2.22410533e-01 4.95732794e-01] [6.57512025e-01 7.77589467e-01 4.95732794e-01] [3.42487975e-01 7.77589467e-01 5.04267206e-01] [6.42072135e-01 1.85529958e-01 1.16534728e-01] [3.57927865e-01 1.85529958e-01 8.83465272e-01] [3.57927865e-01 8.14470042e-01 8.83465272e-01] [6.42072135e-01 8.14470042e-01 1.16534728e-01] [3.88961947e-01 8.11855502e-01 2.26810988e-01] [6.11038053e-01 8.11855502e-01 7.73189012e-01] [6.11038053e-01 1.88144498e-01 7.73189012e-01] [3.88961947e-01 1.88144498e-01 2.26810988e-01] [4.02909786e-01 3.14337600e-01 4.11872992e-01] [5.97090214e-01 3.14337600e-01 5.88127008e-01] [5.97090214e-01 6.85662400e-01 5.88127008e-01] [4.02909786e-01 6.85662400e-01 4.11872992e-01] [6.47629783e-01 8.14021798e-01 3.94858845e-01] [3.52370217e-01 8.14021798e-01 6.05141155e-01] [3.52370217e-01 1.85978202e-01 6.05141155e-01] [6.47629783e-01 1.85978202e-01 3.94858845e-01] [8.14607769e-01 3.14423075e-01 2.16916416e-01] [1.85392231e-01 3.14423075e-01 7.83083584e-01] [1.85392231e-01 6.85576925e-01 7.83083584e-01] [8.14607769e-01 6.85576925e-01 2.16916416e-01] [3.59032566e-02 8.14909199e-01 9.09721053e-02] [9.64096743e-01 8.14909199e-01 9.09027895e-01] [9.64096743e-01 1.85090801e-01 9.09027895e-01] [3.59032566e-02 1.85090801e-01 9.09721053e-02] [7.24715662e-01 6.84418263e-01 9.19867585e-01] [2.75284338e-01 6.84418263e-01 8.01324151e-02] [2.75284338e-01 3.15581737e-01 8.01324151e-02] [7.24715662e-01 3.15581737e-01 9.19867585e-01]] cellpar = Cell([[12.542277872224036, 2.326736839001649e-18, 0.02293800481493315], [1.5649067342204955e-18, 8.580179735485526, 1.0897804163590477e-17], [4.196981618768683, 1.9443225395064805e-17, 14.839432412563696]]) forces = [[ 7.58783069e-26 4.16030871e-07 5.28406525e-25] [-7.58783069e-26 -4.16030871e-07 -5.28406525e-25] [ 3.11838884e-08 -7.13383112e-26 -6.12285836e-08] [-3.11838884e-08 7.13383112e-26 6.12285836e-08] [ 6.45292185e-08 -1.05999329e-27 -1.02369269e-08] [-6.45292185e-08 1.05999329e-27 1.02369269e-08] [-5.07757663e-08 -1.00853610e-25 -7.27505101e-08] [ 5.07757663e-08 1.00853610e-25 7.27505101e-08] [ 6.10305393e-08 -9.60597376e-26 -8.52186178e-08] [-6.10305393e-08 9.60597376e-26 8.52186178e-08] [ 1.25377904e-08 -9.55641882e-27 -9.41929652e-09] [-1.25377904e-08 9.55641882e-27 9.41929652e-09] [-4.99930361e-08 -2.04568396e-26 -8.97759014e-09] [ 4.99930361e-08 2.04568396e-26 8.97759014e-09] [ 3.33284605e-08 -6.09508524e-26 -5.32864651e-08] [-3.33284605e-08 6.09508524e-26 5.32864651e-08] [-6.09357946e-11 1.11406420e-07 -1.03375306e-07] [ 6.09357946e-11 1.11406420e-07 1.03375306e-07] [ 6.09357946e-11 -1.11406420e-07 1.03375306e-07] [-6.09357946e-11 -1.11406420e-07 -1.03375306e-07] [ 4.10248457e-09 7.59814344e-08 3.15869118e-08] [-4.10248457e-09 7.59814344e-08 -3.15869118e-08] [-4.10248457e-09 -7.59814344e-08 -3.15869118e-08] [ 4.10248457e-09 -7.59814344e-08 3.15869118e-08] [ 2.43313017e-08 -1.91422303e-08 2.58576974e-08] [-2.43313017e-08 -1.91422303e-08 -2.58576974e-08] [-2.43313017e-08 1.91422303e-08 -2.58576974e-08] [ 2.43313017e-08 1.91422303e-08 2.58576974e-08] [-4.23210179e-08 -5.41707060e-08 2.33449187e-08] [ 4.23210179e-08 -5.41707060e-08 -2.33449187e-08] [ 4.23210179e-08 5.41707060e-08 -2.33449187e-08] [-4.23210179e-08 5.41707060e-08 2.33449187e-08] [-3.44775911e-08 6.09062775e-08 -2.86983887e-08] [ 3.44775911e-08 6.09062775e-08 2.86983887e-08] [ 3.44775911e-08 -6.09062775e-08 2.86983887e-08] [-3.44775911e-08 -6.09062775e-08 -2.86983887e-08] [-2.74251891e-08 -3.00161425e-07 4.64845761e-08] [ 2.74251891e-08 -3.00161425e-07 -4.64845761e-08] [ 2.74251891e-08 3.00161425e-07 -4.64845761e-08] [-2.74251891e-08 3.00161425e-07 4.64845761e-08] [ 1.84678352e-08 7.46414060e-09 -4.42786127e-08] [-1.84678352e-08 7.46414060e-09 4.42786127e-08] [-1.84678352e-08 -7.46414060e-09 4.42786127e-08] [ 1.84678352e-08 -7.46414060e-09 -4.42786127e-08] [-4.37098901e-09 -2.63304440e-07 7.09947586e-08] [ 4.37098901e-09 -2.63304440e-07 -7.09947586e-08] [ 4.37098901e-09 2.63304440e-07 -7.09947586e-08] [-4.37098901e-09 2.63304440e-07 7.09947586e-08] [ 2.95781431e-08 -3.03767058e-07 -2.87983873e-08] [-2.95781431e-08 -3.03767058e-07 2.87983873e-08] [-2.95781431e-08 3.03767058e-07 2.87983873e-08] [ 2.95781431e-08 3.03767058e-07 -2.87983873e-08] [-1.47949284e-08 -7.84011146e-08 5.92504096e-08] [ 1.47949284e-08 -7.84011146e-08 -5.92504096e-08] [ 1.47949284e-08 7.84011146e-08 -5.92504096e-08] [-1.47949284e-08 7.84011146e-08 5.92504096e-08] [-2.60266206e-07 7.03720777e-07 1.53038851e-07] [ 2.60266206e-07 7.03720777e-07 -1.53038851e-07] [ 2.60266206e-07 -7.03720777e-07 -1.53038851e-07] [-2.60266206e-07 -7.03720777e-07 1.53038851e-07] [ 2.83296171e-07 -4.43056528e-07 -1.15768459e-07] [-2.83296171e-07 -4.43056528e-07 1.15768459e-07] [-2.83296171e-07 4.43056528e-07 1.15768459e-07] [ 2.83296171e-07 4.43056528e-07 -1.15768459e-07] [-1.99359437e-07 -1.89203577e-07 -3.34286494e-07] [ 1.99359437e-07 -1.89203577e-07 3.34286494e-07] [ 1.99359437e-07 1.89203577e-07 3.34286494e-07] [-1.99359437e-07 1.89203577e-07 -3.34286494e-07] [ 6.49891987e-08 -8.80172920e-08 -3.56317603e-07] [-6.49891987e-08 -8.80172920e-08 3.56317603e-07] [-6.49891987e-08 8.80172920e-08 3.56317603e-07] [ 6.49891987e-08 8.80172920e-08 -3.56317603e-07] [ 5.02874109e-09 -1.44172618e-07 -2.14540646e-07] [-5.02874109e-09 -1.44172618e-07 2.14540646e-07] [-5.02874109e-09 1.44172618e-07 2.14540646e-07] [ 5.02874109e-09 1.44172618e-07 -2.14540646e-07] [ 6.10799661e-08 -6.55619735e-07 3.34694677e-08] [-6.10799661e-08 -6.55619735e-07 -3.34694677e-08] [-6.10799661e-08 6.55619735e-07 -3.34694677e-08] [ 6.10799661e-08 6.55619735e-07 3.34694677e-08] [ 2.45233199e-08 4.97502020e-08 6.28985610e-09] [-2.45233199e-08 4.97502020e-08 -6.28985610e-09] [-2.45233199e-08 -4.97502020e-08 -6.28985610e-09] [ 2.45233199e-08 -4.97502020e-08 6.28985610e-09]] stress = [ 2.36703145e-09 -2.08411358e-08 -6.73268923e-09 3.80552851e-28 4.98906466e-10 -2.13591280e-27] energy per atom = -13.684335904211267 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0