element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC96_12_4i6j_2i3j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['19.3472', '0.97092086', '0.28175136', '83.0987', '0.51795616', '0.2830057', '0.82319391', '0.7979883', '0.016632632', '0.28310881', '0.67376256', '0.8672251', '0.55868987', '0.53573905', '0.94121748', '0.46175961', '0.39209395', '0.57148861', '0.44314462', '0.31846241', '0.35556756', '0.8281281', '0.2504042', '0.72640409', '0.20314943', '0.10621322', '0.57167318', '0.56324248', '0.17887551', '0.64470287', '0.88981277', '0.24811723', '0.42187112', '0.51649826', '0.32154029', '0.57584284', '0.64236652', '0.24896125', '0.69173278', '0.92189502', '0.1751813', '0.42461072', '0.70969088'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.48204384 0. 0.7169943 ] [0.17680609 0. 0.2020117 ] [0.98336737 0. 0.71689119] [0.32623744 0. 0.1327749 ] [0.10790605 0.07148861 0.55685538] [0.18153759 0.85556756 0.1718719 ] [0.2495958 0.22640409 0.79685057] [0.39378678 0.07167318 0.43675752] [0.32112449 0.14470287 0.11018723] [0.25188277 0.92187112 0.48350174] [0.44131013 0. 0.46426095] [0.05878252 0. 0.53824039] [0.17845971 0.07584284 0.35763348] [0.25103875 0.19173278 0.07810498] [0.3248187 0.92461072 0.29030912]] spacegroup = 12 cell = [[19.3472, 0, 0], [0, 18.7846, 0], [0.65500070775561, 0, 5.4116046864899]] ========================================= Step Time Energy fmax BFGS: 0 02:51:12 -559.277925 87.7898 BFGS: 1 02:51:12 -562.977583 21.4258 BFGS: 2 02:51:12 -582.496808 63.2923 BFGS: 3 02:51:12 -580.925761 63.5240 BFGS: 4 02:51:12 -581.826792 10.8865 BFGS: 5 02:51:12 -574.944951 40.1143 BFGS: 6 02:51:12 -574.879480 10.2092 BFGS: 7 02:51:12 -575.352325 95.4137 BFGS: 8 02:51:12 -577.210168 131.9491 BFGS: 9 02:51:12 -557.794734 52.3309 BFGS: 10 02:51:12 -584.417941 51.0912 BFGS: 11 02:51:13 -590.155123 3.8080 BFGS: 12 02:51:13 -591.529345 4.2799 BFGS: 13 02:51:13 -592.067006 15.6033 BFGS: 14 02:51:13 -593.143661 21.1218 BFGS: 15 02:51:13 -593.807918 16.1733 BFGS: 16 02:51:13 -594.610759 12.4879 BFGS: 17 02:51:13 -595.182585 11.1904 BFGS: 18 02:51:13 -595.731949 13.1400 BFGS: 19 02:51:13 -596.327514 13.3911 BFGS: 20 02:51:13 -596.849493 14.2425 BFGS: 21 02:51:13 -597.105343 8.4178 BFGS: 22 02:51:13 -597.604773 9.9038 BFGS: 23 02:51:13 -598.049090 8.7769 BFGS: 24 02:51:13 -598.348785 8.9341 BFGS: 25 02:51:13 -598.677361 3.5215 BFGS: 26 02:51:13 -599.142271 3.7363 BFGS: 27 02:51:13 -599.454663 2.9684 BFGS: 28 02:51:13 -599.747175 3.8293 BFGS: 29 02:51:13 -600.037490 5.2245 BFGS: 30 02:51:13 -600.312707 6.5035 BFGS: 31 02:51:13 -600.415645 16.7222 BFGS: 32 02:51:13 -600.878066 6.4937 BFGS: 33 02:51:13 -601.160352 6.1346 BFGS: 34 02:51:14 -601.320547 6.2214 BFGS: 35 02:51:14 -601.570749 6.1658 BFGS: 36 02:51:14 -601.792716 6.1058 BFGS: 37 02:51:14 -601.978262 4.7399 BFGS: 38 02:51:14 -602.145255 4.0784 BFGS: 39 02:51:14 -602.315802 3.1807 BFGS: 40 02:51:14 -602.481723 4.2056 BFGS: 41 02:51:14 -602.642865 5.2733 BFGS: 42 02:51:14 -602.786927 6.4303 BFGS: 43 02:51:14 -602.921338 5.8828 BFGS: 44 02:51:14 -603.059751 7.0314 BFGS: 45 02:51:14 -603.191604 6.0681 BFGS: 46 02:51:14 -603.311597 6.9030 BFGS: 47 02:51:14 -603.438043 7.9189 BFGS: 48 02:51:14 -603.570170 8.5866 BFGS: 49 02:51:14 -603.705577 8.6707 BFGS: 50 02:51:14 -603.842030 8.4144 BFGS: 51 02:51:14 -603.968934 7.9917 BFGS: 52 02:51:14 -604.050415 7.3635 BFGS: 53 02:51:14 -604.204828 5.1043 BFGS: 54 02:51:14 -604.293896 4.8504 BFGS: 55 02:51:14 -604.398497 4.3341 BFGS: 56 02:51:14 -604.507096 4.2673 BFGS: 57 02:51:15 -604.615955 4.3258 BFGS: 58 02:51:15 -604.720159 4.3759 BFGS: 59 02:51:15 -604.833894 2.8915 BFGS: 60 02:51:15 -604.904814 2.3128 BFGS: 61 02:51:15 -604.952548 1.5473 BFGS: 62 02:51:15 -604.993170 1.5632 BFGS: 63 02:51:15 -605.026834 1.0915 BFGS: 64 02:51:15 -605.047976 0.6336 BFGS: 65 02:51:15 -605.072496 0.6646 BFGS: 66 02:51:15 -605.083562 0.7089 BFGS: 67 02:51:15 -605.095580 0.4748 BFGS: 68 02:51:15 -605.104215 0.4198 BFGS: 69 02:51:15 -605.111913 0.5228 BFGS: 70 02:51:15 -605.117464 0.6641 BFGS: 71 02:51:15 -605.122106 0.5828 BFGS: 72 02:51:15 -605.126991 0.3300 BFGS: 73 02:51:15 -605.132759 0.5579 BFGS: 74 02:51:15 -605.138590 0.5037 BFGS: 75 02:51:15 -605.144055 0.6779 BFGS: 76 02:51:15 -605.149683 0.4934 BFGS: 77 02:51:15 -605.156051 0.4634 BFGS: 78 02:51:15 -605.163064 0.4440 BFGS: 79 02:51:15 -605.170203 0.4196 BFGS: 80 02:51:15 -605.176931 0.4350 BFGS: 81 02:51:16 -605.183335 0.3759 BFGS: 82 02:51:16 -605.189858 0.3712 BFGS: 83 02:51:16 -605.196226 0.4713 BFGS: 84 02:51:16 -605.202737 0.5395 BFGS: 85 02:51:16 -605.209163 0.5866 BFGS: 86 02:51:16 -605.215737 0.7660 BFGS: 87 02:51:16 -605.221722 0.5893 BFGS: 88 02:51:16 -605.228061 0.5186 BFGS: 89 02:51:16 -605.234219 0.4650 BFGS: 90 02:51:16 -605.240299 0.4077 BFGS: 91 02:51:16 -605.246121 0.3478 BFGS: 92 02:51:16 -605.251734 0.2826 BFGS: 93 02:51:16 -605.257049 0.2823 BFGS: 94 02:51:16 -605.262166 0.2714 BFGS: 95 02:51:16 -605.267094 0.3780 BFGS: 96 02:51:16 -605.272318 0.4937 BFGS: 97 02:51:16 -605.276933 0.6594 BFGS: 98 02:51:16 -605.282589 0.6928 BFGS: 99 02:51:16 -605.287491 0.8740 BFGS: 100 02:51:16 -605.295151 0.6979 BFGS: 101 02:51:16 -605.300010 0.9198 BFGS: 102 02:51:16 -605.308233 0.6795 BFGS: 103 02:51:16 -605.314332 0.7522 BFGS: 104 02:51:17 -605.322543 0.5447 BFGS: 105 02:51:17 -605.329318 0.4056 BFGS: 106 02:51:17 -605.336391 0.3789 BFGS: 107 02:51:17 -605.342000 0.3222 BFGS: 108 02:51:17 -605.347470 0.2924 BFGS: 109 02:51:17 -605.352149 0.2462 BFGS: 110 02:51:17 -605.356480 0.2215 BFGS: 111 02:51:17 -605.359888 0.2007 BFGS: 112 02:51:17 -605.362819 0.1989 BFGS: 113 02:51:17 -605.364675 0.1925 BFGS: 114 02:51:17 -605.366001 0.1802 BFGS: 115 02:51:17 -605.367673 0.1909 BFGS: 116 02:51:17 -605.369209 0.3158 BFGS: 117 02:51:17 -605.370351 0.2770 BFGS: 118 02:51:17 -605.371057 0.2034 BFGS: 119 02:51:17 -605.371928 0.2318 BFGS: 120 02:51:17 -605.373006 0.2940 BFGS: 121 02:51:17 -605.374431 0.3176 BFGS: 122 02:51:17 -605.376290 0.3273 BFGS: 123 02:51:17 -605.378712 0.3731 BFGS: 124 02:51:17 -605.381497 0.3690 BFGS: 125 02:51:17 -605.384456 0.4514 BFGS: 126 02:51:17 -605.387825 0.5186 BFGS: 127 02:51:18 -605.392218 0.4702 BFGS: 128 02:51:18 -605.398149 0.3395 BFGS: 129 02:51:18 -605.403393 0.3812 BFGS: 130 02:51:18 -605.408758 0.4429 BFGS: 131 02:51:18 -605.414406 0.4717 BFGS: 132 02:51:18 -605.420334 0.4761 BFGS: 133 02:51:18 -605.426476 0.4602 BFGS: 134 02:51:18 -605.432749 0.4268 BFGS: 135 02:51:18 -605.439075 0.4280 BFGS: 136 02:51:18 -605.445383 0.4467 BFGS: 137 02:51:18 -605.451620 0.4611 BFGS: 138 02:51:18 -605.457748 0.4713 BFGS: 139 02:51:18 -605.463741 0.4774 BFGS: 140 02:51:18 -605.469587 0.4792 BFGS: 141 02:51:18 -605.475278 0.4767 BFGS: 142 02:51:18 -605.480819 0.4700 BFGS: 143 02:51:18 -605.486214 0.4593 BFGS: 144 02:51:18 -605.491473 0.5537 BFGS: 145 02:51:18 -605.496605 0.6416 BFGS: 146 02:51:18 -605.501619 0.7197 BFGS: 147 02:51:18 -605.506518 0.7850 BFGS: 148 02:51:18 -605.511303 0.8350 BFGS: 149 02:51:19 -605.515964 0.8676 BFGS: 150 02:51:19 -605.520489 0.8809 BFGS: 151 02:51:19 -605.524851 0.8736 BFGS: 152 02:51:19 -605.529034 0.8443 BFGS: 153 02:51:19 -605.532960 0.7949 BFGS: 154 02:51:19 -605.536749 0.7155 BFGS: 155 02:51:19 -605.539745 0.6513 BFGS: 156 02:51:19 -605.543212 0.4927 BFGS: 157 02:51:19 -605.545576 0.4461 BFGS: 158 02:51:19 -605.547958 0.4780 BFGS: 159 02:51:19 -605.550054 0.4423 BFGS: 160 02:51:19 -605.552444 0.5818 BFGS: 161 02:51:19 -605.554012 0.3891 BFGS: 162 02:51:19 -605.556300 0.4144 BFGS: 163 02:51:19 -605.558631 0.5641 BFGS: 164 02:51:19 -605.560803 0.6352 BFGS: 165 02:51:19 -605.562957 0.7088 BFGS: 166 02:51:19 -605.564271 0.6112 BFGS: 167 02:51:19 -605.565016 0.4129 BFGS: 168 02:51:19 -605.566310 0.1738 BFGS: 169 02:51:19 -605.567921 0.1098 BFGS: 170 02:51:19 -605.570493 0.2310 BFGS: 171 02:51:20 -605.572151 0.3391 BFGS: 172 02:51:20 -605.575154 0.4168 BFGS: 173 02:51:20 -605.577638 0.4148 BFGS: 174 02:51:20 -605.580206 0.3699 BFGS: 175 02:51:20 -605.582724 0.3422 BFGS: 176 02:51:20 -605.585327 0.3951 BFGS: 177 02:51:20 -605.587742 0.4277 BFGS: 178 02:51:20 -605.590715 0.4780 BFGS: 179 02:51:20 -605.592435 0.4746 BFGS: 180 02:51:20 -605.595070 0.4621 BFGS: 181 02:51:20 -605.597758 0.4295 BFGS: 182 02:51:20 -605.600693 0.4248 BFGS: 183 02:51:20 -605.603493 0.4286 BFGS: 184 02:51:20 -605.606221 0.4671 BFGS: 185 02:51:20 -605.607928 0.3520 BFGS: 186 02:51:20 -605.610227 0.3283 BFGS: 187 02:51:20 -605.612117 0.2419 BFGS: 188 02:51:20 -605.615673 0.3064 BFGS: 189 02:51:20 -605.619644 0.4285 BFGS: 190 02:51:20 -605.623503 0.5688 BFGS: 191 02:51:20 -605.627037 0.6240 BFGS: 192 02:51:20 -605.630381 0.7035 BFGS: 193 02:51:20 -605.634149 0.5947 BFGS: 194 02:51:21 -605.637139 0.4053 BFGS: 195 02:51:21 -605.639733 0.3309 BFGS: 196 02:51:21 -605.641651 0.3424 BFGS: 197 02:51:21 -605.643109 0.3423 BFGS: 198 02:51:21 -605.644183 0.2528 BFGS: 199 02:51:21 -605.645262 0.2820 BFGS: 200 02:51:21 -605.646832 0.3048 BFGS: 201 02:51:21 -605.649054 0.2202 BFGS: 202 02:51:21 -605.650619 0.2338 BFGS: 203 02:51:21 -605.651799 0.2994 BFGS: 204 02:51:21 -605.653139 0.4328 BFGS: 205 02:51:21 -605.654944 0.5136 BFGS: 206 02:51:21 -605.657073 0.5787 BFGS: 207 02:51:21 -605.659356 0.6067 BFGS: 208 02:51:21 -605.661772 0.6276 BFGS: 209 02:51:21 -605.664276 0.6373 BFGS: 210 02:51:21 -605.666857 0.6447 BFGS: 211 02:51:21 -605.669490 0.6460 BFGS: 212 02:51:21 -605.672172 0.6468 BFGS: 213 02:51:21 -605.674881 0.6432 BFGS: 214 02:51:21 -605.677619 0.6401 BFGS: 215 02:51:21 -605.680367 0.6335 BFGS: 216 02:51:21 -605.683131 0.6278 BFGS: 217 02:51:22 -605.685891 0.6194 BFGS: 218 02:51:22 -605.688662 0.6117 BFGS: 219 02:51:22 -605.691412 0.6028 BFGS: 220 02:51:22 -605.694191 0.5921 BFGS: 221 02:51:22 -605.696891 0.5872 BFGS: 222 02:51:22 -605.699744 0.5635 BFGS: 223 02:51:22 -605.702277 0.5785 BFGS: 224 02:51:22 -605.705115 0.5670 BFGS: 225 02:51:22 -605.707739 0.5698 BFGS: 226 02:51:22 -605.710457 0.5718 BFGS: 227 02:51:22 -605.713134 0.5740 BFGS: 228 02:51:22 -605.715837 0.5743 BFGS: 229 02:51:22 -605.718534 0.5755 BFGS: 230 02:51:22 -605.721246 0.5746 BFGS: 231 02:51:22 -605.723961 0.5746 BFGS: 232 02:51:22 -605.726694 0.5728 BFGS: 233 02:51:22 -605.729432 0.5719 BFGS: 234 02:51:22 -605.732195 0.5692 BFGS: 235 02:51:22 -605.734958 0.5677 BFGS: 236 02:51:22 -605.737763 0.5643 BFGS: 237 02:51:22 -605.740548 0.5624 BFGS: 238 02:51:22 -605.743415 0.5580 BFGS: 239 02:51:22 -605.746201 0.5565 BFGS: 240 02:51:23 -605.749156 0.5510 BFGS: 241 02:51:23 -605.751931 0.5498 BFGS: 242 02:51:23 -605.754908 0.5449 BFGS: 243 02:51:23 -605.757763 0.5426 BFGS: 244 02:51:23 -605.760732 0.5388 BFGS: 245 02:51:23 -605.763658 0.5360 BFGS: 246 02:51:23 -605.766647 0.5327 BFGS: 247 02:51:23 -605.769616 0.5301 BFGS: 248 02:51:23 -605.772625 0.5273 BFGS: 249 02:51:23 -605.775614 0.5251 BFGS: 250 02:51:23 -605.778630 0.5227 BFGS: 251 02:51:23 -605.781616 0.5211 BFGS: 252 02:51:23 -605.784622 0.5190 BFGS: 253 02:51:23 -605.787578 0.5181 BFGS: 254 02:51:23 -605.790560 0.5160 BFGS: 255 02:51:23 -605.793457 0.5159 BFGS: 256 02:51:23 -605.796409 0.5132 BFGS: 257 02:51:23 -605.799211 0.5142 BFGS: 258 02:51:23 -605.802131 0.5100 BFGS: 259 02:51:23 -605.804825 0.5119 BFGS: 260 02:51:23 -605.807662 0.5072 BFGS: 261 02:51:23 -605.810293 0.5080 BFGS: 262 02:51:23 -605.813006 0.5036 BFGS: 263 02:51:23 -605.815572 0.5028 BFGS: 264 02:51:24 -605.818177 0.4978 BFGS: 265 02:51:24 -605.820658 0.4960 BFGS: 266 02:51:24 -605.823168 0.4896 BFGS: 267 02:51:24 -605.825545 0.4872 BFGS: 268 02:51:24 -605.827972 0.4786 BFGS: 269 02:51:24 -605.830233 0.4760 BFGS: 270 02:51:24 -605.832565 0.4656 BFGS: 271 02:51:24 -605.834734 0.4611 BFGS: 272 02:51:24 -605.836928 0.4511 BFGS: 273 02:51:24 -605.839019 0.4436 BFGS: 274 02:51:24 -605.841079 0.4339 BFGS: 275 02:51:24 -605.843077 0.4254 BFGS: 276 02:51:24 -605.845009 0.4173 BFGS: 277 02:51:24 -605.846910 0.4081 BFGS: 278 02:51:24 -605.848705 0.4013 BFGS: 279 02:51:24 -605.850512 0.3859 BFGS: 280 02:51:24 -605.852158 0.3819 BFGS: 281 02:51:24 -605.853856 0.3606 BFGS: 282 02:51:24 -605.855378 0.3559 BFGS: 283 02:51:24 -605.856922 0.3346 BFGS: 284 02:51:24 -605.858333 0.3258 BFGS: 285 02:51:24 -605.859722 0.3046 BFGS: 286 02:51:24 -605.861007 0.2935 BFGS: 287 02:51:25 -605.862245 0.2705 BFGS: 288 02:51:25 -605.863391 0.2581 BFGS: 289 02:51:25 -605.864471 0.2337 BFGS: 290 02:51:25 -605.865472 0.2190 BFGS: 291 02:51:25 -605.866391 0.1951 BFGS: 292 02:51:25 -605.867236 0.1792 BFGS: 293 02:51:25 -605.867993 0.1624 BFGS: 294 02:51:25 -605.868676 0.1493 BFGS: 295 02:51:25 -605.869270 0.1328 BFGS: 296 02:51:25 -605.869788 0.1211 BFGS: 297 02:51:25 -605.870219 0.1067 BFGS: 298 02:51:25 -605.870581 0.1006 BFGS: 299 02:51:25 -605.870870 0.0919 BFGS: 300 02:51:25 -605.871134 0.1150 BFGS: 301 02:51:25 -605.871400 0.1047 BFGS: 302 02:51:25 -605.871889 0.1342 BFGS: 303 02:51:25 -605.872714 0.1494 BFGS: 304 02:51:25 -605.873427 0.1238 BFGS: 305 02:51:25 -605.873871 0.1252 BFGS: 306 02:51:25 -605.874286 0.1350 BFGS: 307 02:51:25 -605.874665 0.1395 BFGS: 308 02:51:25 -605.875049 0.1401 BFGS: 309 02:51:25 -605.875461 0.1287 BFGS: 310 02:51:26 -605.875779 0.1130 BFGS: 311 02:51:26 -605.876168 0.0935 BFGS: 312 02:51:26 -605.876387 0.0847 BFGS: 313 02:51:26 -605.876554 0.0817 BFGS: 314 02:51:26 -605.876703 0.1019 BFGS: 315 02:51:26 -605.876861 0.1092 BFGS: 316 02:51:26 -605.877111 0.1590 BFGS: 317 02:51:26 -605.877591 0.1316 BFGS: 318 02:51:26 -605.877945 0.1192 BFGS: 319 02:51:26 -605.878222 0.0938 BFGS: 320 02:51:26 -605.878413 0.0620 BFGS: 321 02:51:26 -605.878549 0.0406 BFGS: 322 02:51:26 -605.878601 0.0502 BFGS: 323 02:51:26 -605.878711 0.0728 BFGS: 324 02:51:26 -605.878784 0.0543 BFGS: 325 02:51:26 -605.878894 0.0568 BFGS: 326 02:51:26 -605.878990 0.0535 BFGS: 327 02:51:26 -605.879066 0.0429 BFGS: 328 02:51:26 -605.879135 0.0379 BFGS: 329 02:51:26 -605.879201 0.0518 BFGS: 330 02:51:26 -605.879293 0.0820 BFGS: 331 02:51:26 -605.879460 0.1302 BFGS: 332 02:51:26 -605.879830 0.1753 BFGS: 333 02:51:26 -605.880393 0.1904 BFGS: 334 02:51:27 -605.881051 0.1886 BFGS: 335 02:51:27 -605.881787 0.1886 BFGS: 336 02:51:27 -605.882581 0.1964 BFGS: 337 02:51:27 -605.883411 0.2008 BFGS: 338 02:51:27 -605.884264 0.2025 BFGS: 339 02:51:27 -605.885128 0.2023 BFGS: 340 02:51:27 -605.885995 0.2006 BFGS: 341 02:51:27 -605.886857 0.1976 BFGS: 342 02:51:27 -605.887707 0.1935 BFGS: 343 02:51:27 -605.888540 0.1885 BFGS: 344 02:51:27 -605.889352 0.1826 BFGS: 345 02:51:27 -605.890138 0.1761 BFGS: 346 02:51:27 -605.890896 0.1689 BFGS: 347 02:51:27 -605.891622 0.1612 BFGS: 348 02:51:27 -605.892313 0.1530 BFGS: 349 02:51:27 -605.892968 0.1443 BFGS: 350 02:51:27 -605.893584 0.1353 BFGS: 351 02:51:27 -605.894161 0.1259 BFGS: 352 02:51:27 -605.894695 0.1162 BFGS: 353 02:51:27 -605.895187 0.1062 BFGS: 354 02:51:27 -605.895636 0.0959 BFGS: 355 02:51:27 -605.896040 0.0855 BFGS: 356 02:51:27 -605.896399 0.0748 BFGS: 357 02:51:28 -605.896712 0.0640 BFGS: 358 02:51:28 -605.896979 0.0531 BFGS: 359 02:51:28 -605.897200 0.0420 BFGS: 360 02:51:28 -605.897373 0.0349 BFGS: 361 02:51:28 -605.897500 0.0303 BFGS: 362 02:51:28 -605.897579 0.0252 BFGS: 363 02:51:28 -605.897609 0.0175 BFGS: 364 02:51:28 -605.897609 0.0140 BFGS: 365 02:51:28 -605.897605 0.0036 BFGS: 366 02:51:28 -605.897608 0.0089 BFGS: 367 02:51:28 -605.897609 0.0035 BFGS: 368 02:51:28 -605.897611 0.0036 BFGS: 369 02:51:28 -605.897612 0.0036 BFGS: 370 02:51:28 -605.897613 0.0036 BFGS: 371 02:51:28 -605.897613 0.0035 BFGS: 372 02:51:28 -605.897613 0.0035 BFGS: 373 02:51:28 -605.897613 0.0035 BFGS: 374 02:51:28 -605.897613 0.0035 BFGS: 375 02:51:28 -605.897613 0.0035 BFGS: 376 02:51:28 -605.897614 0.0036 BFGS: 377 02:51:28 -605.897614 0.0036 BFGS: 378 02:51:28 -605.897615 0.0036 BFGS: 379 02:51:28 -605.897615 0.0040 BFGS: 380 02:51:29 -605.897615 0.0045 BFGS: 381 02:51:29 -605.897614 0.0044 BFGS: 382 02:51:29 -605.897611 0.0046 BFGS: 383 02:51:29 -605.897607 0.0050 BFGS: 384 02:51:29 -605.897601 0.0102 BFGS: 385 02:51:29 -605.897596 0.0225 BFGS: 386 02:51:29 -605.897597 0.0403 BFGS: 387 02:51:29 -605.897608 0.0540 BFGS: 388 02:51:29 -605.897627 0.0600 BFGS: 389 02:51:29 -605.897650 0.0601 BFGS: 390 02:51:29 -605.897674 0.0554 BFGS: 391 02:51:29 -605.897697 0.0467 BFGS: 392 02:51:29 -605.897717 0.0342 BFGS: 393 02:51:29 -605.897731 0.0174 BFGS: 394 02:51:29 -605.897735 0.0039 BFGS: 395 02:51:29 -605.897734 0.0025 BFGS: 396 02:51:29 -605.897731 0.0005 BFGS: 397 02:51:29 -605.897730 0.0002 BFGS: 398 02:51:29 -605.897730 0.0001 BFGS: 399 02:51:29 -605.897730 0.0001 BFGS: 400 02:51:29 -605.897730 0.0000 BFGS: 401 02:51:29 -605.897730 0.0000 BFGS: 402 02:51:29 -605.897730 0.0000 BFGS: 403 02:51:30 -605.897730 0.0000 BFGS: 404 02:51:30 -605.897730 0.0000 BFGS: 405 02:51:30 -605.897730 0.0000 BFGS: 406 02:51:30 -605.897730 0.0000 BFGS: 407 02:51:30 -605.897730 0.0000 BFGS: 408 02:51:30 -605.897730 0.0000 BFGS: 409 02:51:30 -605.897730 0.0000 BFGS: 410 02:51:30 -605.897730 0.0000 BFGS: 411 02:51:30 -605.897730 0.0000 Minimization converged after 411 steps. Maximum force component: 6.465863440065971e-09 eV/Angstrom Maximum stress component: 6.240992151295754e-11 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', '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', 'Si', 'Si', 'Si', 'Si'] basis = [[4.93381518e-01 0.00000000e+00 6.72930168e-01] [5.06618482e-01 0.00000000e+00 3.27069832e-01] [9.93381518e-01 5.00000000e-01 6.72930168e-01] [6.61848171e-03 5.00000000e-01 3.27069832e-01] [1.75032597e-01 0.00000000e+00 1.20722360e-01] [8.24967403e-01 0.00000000e+00 8.79277640e-01] [6.75032597e-01 5.00000000e-01 1.20722360e-01] [3.24967403e-01 5.00000000e-01 8.79277640e-01] [6.49892359e-03 0.00000000e+00 6.72957139e-01] [9.93501076e-01 0.00000000e+00 3.27042861e-01] [5.06498924e-01 5.00000000e-01 6.72957139e-01] [4.93501076e-01 5.00000000e-01 3.27042861e-01] [3.25761829e-01 5.37849889e-34 1.19486260e-01] [6.74238171e-01 0.00000000e+00 8.80513740e-01] [8.25761829e-01 5.00000000e-01 1.19486260e-01] [1.74238171e-01 5.00000000e-01 8.80513740e-01] [1.14408336e-01 6.82102341e-02 4.29399721e-01] [8.85591664e-01 6.82102341e-02 5.70600279e-01] [6.14408336e-01 5.68210234e-01 4.29399721e-01] [3.85591664e-01 5.68210234e-01 5.70600279e-01] [8.85591664e-01 9.31789766e-01 5.70600279e-01] [1.14408336e-01 9.31789766e-01 4.29399721e-01] [3.85591664e-01 4.31789766e-01 5.70600279e-01] [6.14408336e-01 4.31789766e-01 4.29399721e-01] [1.81791976e-01 8.64396921e-01 7.11254336e-02] [8.18208024e-01 8.64396921e-01 9.28874566e-01] [6.81791976e-01 3.64396921e-01 7.11254336e-02] [3.18208024e-01 3.64396921e-01 9.28874566e-01] [8.18208024e-01 1.35603079e-01 9.28874566e-01] [1.81791976e-01 1.35603079e-01 7.11254336e-02] [3.18208024e-01 6.35603079e-01 9.28874566e-01] [6.81791976e-01 6.35603079e-01 7.11254336e-02] [2.49981925e-01 2.43440678e-01 8.27056641e-01] [7.50018075e-01 2.43440678e-01 1.72943359e-01] [7.49981925e-01 7.43440678e-01 8.27056641e-01] [2.50018075e-01 7.43440678e-01 1.72943359e-01] [7.50018075e-01 7.56559322e-01 1.72943359e-01] [2.49981925e-01 7.56559322e-01 8.27056641e-01] [2.50018075e-01 2.56559322e-01 1.72943359e-01] [7.49981925e-01 2.56559322e-01 8.27056641e-01] [3.85661892e-01 6.82377851e-02 4.28819602e-01] [6.14338108e-01 6.82377851e-02 5.71180398e-01] [8.85661892e-01 5.68237785e-01 4.28819602e-01] [1.14338108e-01 5.68237785e-01 5.71180398e-01] [6.14338108e-01 9.31762215e-01 5.71180398e-01] [3.85661892e-01 9.31762215e-01 4.28819602e-01] [1.14338108e-01 4.31762215e-01 5.71180398e-01] [8.85661892e-01 4.31762215e-01 4.28819602e-01] [3.18239531e-01 1.35650068e-01 7.06655123e-02] [6.81760469e-01 1.35650068e-01 9.29334488e-01] [8.18239531e-01 6.35650068e-01 7.06655123e-02] [1.81760469e-01 6.35650068e-01 9.29334488e-01] [6.81760469e-01 8.64349932e-01 9.29334488e-01] [3.18239531e-01 8.64349932e-01 7.06655123e-02] [1.81760469e-01 3.64349932e-01 9.29334488e-01] [8.18239531e-01 3.64349932e-01 7.06655123e-02] [2.50067555e-01 9.24633251e-01 3.79908046e-01] [7.49932445e-01 9.24633251e-01 6.20091954e-01] [7.50067555e-01 4.24633251e-01 3.79908046e-01] [2.49932445e-01 4.24633251e-01 6.20091954e-01] [7.49932445e-01 7.53667486e-02 6.20091954e-01] [2.50067555e-01 7.53667486e-02 3.79908046e-01] [2.49932445e-01 5.75366749e-01 6.20091954e-01] [7.50067555e-01 5.75366749e-01 3.79908046e-01] [4.28632482e-01 4.65691899e-34 4.86855435e-01] [5.71367518e-01 0.00000000e+00 5.13144565e-01] [9.28632482e-01 5.00000000e-01 4.86855435e-01] [7.13675178e-02 5.00000000e-01 5.13144565e-01] [7.13798479e-02 0.00000000e+00 4.87152733e-01] [9.28620152e-01 1.30975847e-34 5.12847267e-01] [5.71379848e-01 5.00000000e-01 4.87152733e-01] [4.28620152e-01 5.00000000e-01 5.12847267e-01] [1.77514562e-01 7.25535199e-02 2.50353282e-01] [8.22485438e-01 7.25535199e-02 7.49646718e-01] [6.77514562e-01 5.72553520e-01 2.50353282e-01] [3.22485438e-01 5.72553520e-01 7.49646718e-01] [8.22485438e-01 9.27446480e-01 7.49646718e-01] [1.77514562e-01 9.27446480e-01 2.50353282e-01] [3.22485438e-01 4.27446480e-01 7.49646718e-01] [6.77514562e-01 4.27446480e-01 2.50353282e-01] [2.49989839e-01 1.78626000e-01 1.29985626e-02] [7.50010161e-01 1.78626000e-01 9.87001437e-01] [7.49989839e-01 6.78626000e-01 1.29985626e-02] [2.50010161e-01 6.78626000e-01 9.87001437e-01] [7.50010161e-01 8.21374000e-01 9.87001437e-01] [2.49989839e-01 8.21374000e-01 1.29985626e-02] [2.50010161e-01 3.21374000e-01 9.87001437e-01] [7.49989839e-01 3.21374000e-01 1.29985626e-02] [3.22627894e-01 9.27439479e-01 2.49655443e-01] [6.77372106e-01 9.27439479e-01 7.50344557e-01] [8.22627894e-01 4.27439479e-01 2.49655443e-01] [1.77372106e-01 4.27439479e-01 7.50344557e-01] [6.77372106e-01 7.25605215e-02 7.50344557e-01] [3.22627894e-01 7.25605215e-02 2.49655443e-01] [1.77372106e-01 5.72560521e-01 7.50344557e-01] [8.22627894e-01 5.72560521e-01 2.49655443e-01]] cellpar = Cell([[19.814483005353992, -9.531186772827554e-18, -1.20551486447497], [-1.0220395068219441e-17, 19.85102972011437, 9.177787045957309e-19], [0.35258890213317884, 3.3810966242915793e-19, 5.745612989714471]]) forces = [[-1.05258025e-09 2.55107673e-28 -2.78938705e-09] [ 1.05258025e-09 -2.55107673e-28 2.78938705e-09] [-1.05258025e-09 2.55107673e-28 -2.78938705e-09] [ 1.05258025e-09 -2.55107673e-28 2.78938705e-09] [ 1.24046481e-09 -6.34419823e-28 -5.04041193e-10] [-1.24046481e-09 6.34419823e-28 5.04041193e-10] [ 1.24046481e-09 -6.34419823e-28 -5.04041193e-10] [-1.24046481e-09 6.34419823e-28 5.04041193e-10] [ 2.55276879e-10 -2.39247463e-28 -1.33832121e-09] [-2.55276879e-10 2.39247463e-28 1.33832121e-09] [ 2.55276879e-10 -2.39247463e-28 -1.33832121e-09] [-2.55276879e-10 2.39247463e-28 1.33832121e-09] [-1.79275086e-09 7.46395740e-28 -1.20805770e-09] [ 1.79275086e-09 -7.46395740e-28 1.20805770e-09] [-1.79275086e-09 7.46395740e-28 -1.20805770e-09] [ 1.79275086e-09 -7.46395740e-28 1.20805770e-09] [ 3.12158954e-10 -6.31808844e-10 6.21734945e-10] [-3.12158954e-10 -6.31808844e-10 -6.21734945e-10] [ 3.12158954e-10 -6.31808844e-10 6.21734945e-10] [-3.12158954e-10 -6.31808844e-10 -6.21734945e-10] [-3.12158954e-10 6.31808844e-10 -6.21734945e-10] [ 3.12158954e-10 6.31808844e-10 6.21734945e-10] [-3.12158954e-10 6.31808844e-10 -6.21734945e-10] [ 3.12158954e-10 6.31808844e-10 6.21734945e-10] [ 3.57719989e-10 9.86589883e-10 -5.18848658e-10] [-3.57719989e-10 9.86589883e-10 5.18848658e-10] [ 3.57719989e-10 9.86589883e-10 -5.18848658e-10] [-3.57719989e-10 9.86589883e-10 5.18848658e-10] [-3.57719989e-10 -9.86589883e-10 5.18848658e-10] [ 3.57719989e-10 -9.86589883e-10 -5.18848658e-10] [-3.57719989e-10 -9.86589883e-10 5.18848658e-10] [ 3.57719989e-10 -9.86589883e-10 -5.18848658e-10] [ 6.80283547e-11 2.43533492e-10 1.74100846e-09] [-6.80283547e-11 2.43533492e-10 -1.74100846e-09] [ 6.80283547e-11 2.43533492e-10 1.74100846e-09] [-6.80283547e-11 2.43533492e-10 -1.74100846e-09] [-6.80283547e-11 -2.43533492e-10 -1.74100846e-09] [ 6.80283547e-11 -2.43533492e-10 1.74100846e-09] [-6.80283547e-11 -2.43533492e-10 -1.74100846e-09] [ 6.80283547e-11 -2.43533492e-10 1.74100846e-09] [-1.33256893e-09 -2.16991875e-10 -1.66765995e-10] [ 1.33256893e-09 -2.16991875e-10 1.66765995e-10] [-1.33256893e-09 -2.16991875e-10 -1.66765995e-10] [ 1.33256893e-09 -2.16991875e-10 1.66765995e-10] [ 1.33256893e-09 2.16991875e-10 1.66765995e-10] [-1.33256893e-09 2.16991875e-10 -1.66765995e-10] [ 1.33256893e-09 2.16991875e-10 1.66765995e-10] [-1.33256893e-09 2.16991875e-10 -1.66765995e-10] [-2.72602732e-10 -1.39882982e-09 2.14224289e-10] [ 2.72602732e-10 -1.39882982e-09 -2.14224289e-10] [-2.72602732e-10 -1.39882982e-09 2.14224289e-10] [ 2.72602732e-10 -1.39882982e-09 -2.14224289e-10] [ 2.72602732e-10 1.39882982e-09 -2.14224289e-10] [-2.72602732e-10 1.39882982e-09 2.14224289e-10] [ 2.72602732e-10 1.39882982e-09 -2.14224289e-10] [-2.72602732e-10 1.39882982e-09 2.14224289e-10] [-5.54123365e-10 1.61025849e-09 3.52693477e-10] [ 5.54123365e-10 1.61025849e-09 -3.52693477e-10] [-5.54123365e-10 1.61025849e-09 3.52693477e-10] [ 5.54123365e-10 1.61025849e-09 -3.52693477e-10] [ 5.54123365e-10 -1.61025849e-09 -3.52693477e-10] [-5.54123365e-10 -1.61025849e-09 3.52693477e-10] [ 5.54123365e-10 -1.61025849e-09 -3.52693477e-10] [-5.54123365e-10 -1.61025849e-09 3.52693477e-10] [ 5.73692086e-09 -2.65225136e-27 8.70110290e-10] [-5.73692086e-09 2.65225136e-27 -8.70110290e-10] [ 5.73692086e-09 -2.65225136e-27 8.70110290e-10] [-5.73692086e-09 2.65225136e-27 -8.70110290e-10] [-2.60786066e-09 1.14667680e-27 -1.06536921e-09] [ 2.60786066e-09 -1.14667680e-27 1.06536921e-09] [-2.60786066e-09 1.14667680e-27 -1.06536921e-09] [ 2.60786066e-09 -1.14667680e-27 1.06536921e-09] [-3.97935881e-09 6.38804390e-09 -1.59477665e-09] [ 3.97935881e-09 6.38804390e-09 1.59477665e-09] [-3.97935881e-09 6.38804390e-09 -1.59477665e-09] [ 3.97935881e-09 6.38804390e-09 1.59477665e-09] [ 3.97935881e-09 -6.38804390e-09 1.59477665e-09] [-3.97935881e-09 -6.38804390e-09 -1.59477665e-09] [ 3.97935881e-09 -6.38804390e-09 1.59477665e-09] [-3.97935881e-09 -6.38804390e-09 -1.59477665e-09] [-2.74523038e-09 2.59696304e-10 2.86867059e-09] [ 2.74523038e-09 2.59696304e-10 -2.86867059e-09] [-2.74523038e-09 2.59696304e-10 2.86867059e-09] [ 2.74523038e-09 2.59696304e-10 -2.86867059e-09] [ 2.74523038e-09 -2.59696304e-10 -2.86867059e-09] [-2.74523038e-09 -2.59696304e-10 2.86867059e-09] [ 2.74523038e-09 -2.59696304e-10 -2.86867059e-09] [-2.74523038e-09 -2.59696304e-10 2.86867059e-09] [ 6.46586344e-09 3.99999738e-09 7.78367341e-11] [-6.46586344e-09 3.99999738e-09 -7.78367341e-11] [ 6.46586344e-09 3.99999738e-09 7.78367341e-11] [-6.46586344e-09 3.99999738e-09 -7.78367341e-11] [-6.46586344e-09 -3.99999738e-09 -7.78367341e-11] [ 6.46586344e-09 -3.99999738e-09 7.78367341e-11] [-6.46586344e-09 -3.99999738e-09 -7.78367341e-11] [ 6.46586344e-09 -3.99999738e-09 7.78367341e-11]] stress = [-8.71148000e-12 6.24099215e-11 2.58572602e-11 -8.71122461e-30 -1.73282727e-11 -3.61510547e-29] energy per atom = -6.2154280639623165 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_mC96_12_4i6j_2i3j, while relaxed is A2B_oC96_67_2m2n2o_mno. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.