element(s): ['O'] AFLOW prototype label: A_oP24_61_3c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9345', '1.0954503', '1.1286034', '0.96397784', '0.54903628', '0.82432575', '0.85504968', '0.66977468', '0.88726476', '0.74875817', '0.62965334', '0.015772569'] model name: Sim_LAMMPS_Buckingham_Vaari_2015_FeO__SM_672759489721_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.96397784 0.54903628 0.82432575] [0.85504968 0.66977468 0.88726476] [0.74875817 0.62965334 0.01577257]] spacegroup = 61 cell = [[6.9345, 0, 0], [0, 7.5964, 0], [0, 0, 7.8263]] ========================================= Step Time Energy fmax BFGS: 0 09:46:03 -577.057598 90.650616 BFGS: 1 09:46:03 -588.987378 90.763143 BFGS: 2 09:46:03 -592.081563 88.536897 BFGS: 3 09:46:03 -594.773345 87.655465 BFGS: 4 09:46:03 -596.208447 86.830917 BFGS: 5 09:46:03 -597.126002 87.102518 BFGS: 6 09:46:04 -597.189768 85.251806 BFGS: 7 09:46:04 -598.160398 85.751981 BFGS: 8 09:46:04 -599.632640 84.932082 BFGS: 9 09:46:04 -600.771265 83.901440 BFGS: 10 09:46:04 -602.031808 83.100265 BFGS: 11 09:46:04 -603.446458 82.310045 BFGS: 12 09:46:05 -604.788451 80.476604 BFGS: 13 09:46:05 -607.101448 79.713466 BFGS: 14 09:46:05 -608.765003 78.994179 BFGS: 15 09:46:05 -609.975168 78.309688 BFGS: 16 09:46:05 -610.878247 77.653859 BFGS: 17 09:46:05 -611.581490 77.022711 BFGS: 18 09:46:06 -612.161844 77.474793 BFGS: 19 09:46:06 -612.259259 76.881766 BFGS: 20 09:46:06 -612.387845 76.305673 BFGS: 21 09:46:07 -612.542664 75.746289 BFGS: 22 09:46:07 -612.717661 74.248499 BFGS: 23 09:46:07 -613.686538 73.853970 BFGS: 24 09:46:08 -614.412552 74.521757 BFGS: 25 09:46:08 -614.472660 73.058144 BFGS: 26 09:46:08 -615.365243 72.665829 BFGS: 27 09:46:09 -615.957622 72.275972 BFGS: 28 09:46:09 -616.363434 71.888324 BFGS: 29 09:46:09 -616.652803 71.502385 BFGS: 30 09:46:10 -616.872538 71.117505 BFGS: 31 09:46:10 -617.056244 70.733128 BFGS: 32 09:46:10 -617.228266 70.348962 BFGS: 33 09:46:10 -617.405161 69.965112 BFGS: 34 09:46:10 -617.596250 69.581969 BFGS: 35 09:46:10 -617.804310 69.199964 BFGS: 36 09:46:10 -618.026774 68.819317 BFGS: 37 09:46:10 -618.256425 68.439922 BFGS: 38 09:46:10 -618.483568 68.061704 BFGS: 39 09:46:11 -618.698598 67.684486 BFGS: 40 09:46:11 -618.893621 67.308099 BFGS: 41 09:46:11 -619.062143 66.932335 BFGS: 42 09:46:11 -619.199677 66.557096 BFGS: 43 09:46:11 -619.303099 66.182378 BFGS: 44 09:46:11 -619.370439 65.211357 BFGS: 45 09:46:11 -619.735743 64.842310 BFGS: 46 09:46:11 -619.974491 64.472708 BFGS: 47 09:46:12 -620.116779 65.471756 BFGS: 48 09:46:12 -619.731089 63.710519 BFGS: 49 09:46:12 -620.114674 63.906029 BFGS: 50 09:46:12 -620.033693 62.927491 BFGS: 51 09:46:12 -620.215311 62.534152 BFGS: 52 09:46:12 -620.239173 63.412026 BFGS: 53 09:46:12 -619.786830 62.308076 BFGS: 54 09:46:13 -619.743612 61.331607 BFGS: 55 09:46:13 -619.894812 60.930385 BFGS: 56 09:46:13 -619.853779 60.528739 BFGS: 57 09:46:13 -619.680269 60.691569 BFGS: 58 09:46:13 -619.211943 59.722385 BFGS: 59 09:46:13 -619.017691 59.319728 BFGS: 60 09:46:13 -618.705527 58.916784 BFGS: 61 09:46:14 -618.310202 58.513685 BFGS: 62 09:46:14 -617.855350 58.664426 BFGS: 63 09:46:14 -617.201920 57.706076 BFGS: 64 09:46:14 -616.827562 57.302846 BFGS: 65 09:46:14 -616.366670 56.898980 BFGS: 66 09:46:14 -615.845897 56.494424 BFGS: 67 09:46:14 -615.283135 56.089049 BFGS: 68 09:46:14 -614.691304 56.910281 BFGS: 69 09:46:14 -613.909773 55.280561 BFGS: 70 09:46:14 -613.709011 55.416833 BFGS: 71 09:46:15 -613.149973 54.477524 BFGS: 72 09:46:15 -612.790630 54.609714 BFGS: 73 09:46:15 -612.104644 53.676943 BFGS: 74 09:46:15 -611.666676 53.278653 BFGS: 75 09:46:15 -611.093393 54.445193 BFGS: 76 09:46:15 -610.337729 53.022048 BFGS: 77 09:46:15 -610.085729 52.627807 BFGS: 78 09:46:15 -609.608473 52.237162 BFGS: 79 09:46:15 -609.001083 51.851311 BFGS: 80 09:46:15 -608.312455 50.951046 BFGS: 81 09:46:15 -607.788930 50.572421 BFGS: 82 09:46:16 -607.153782 50.713721 BFGS: 83 09:46:16 -606.321989 49.829288 BFGS: 84 09:46:16 -605.688339 50.676769 BFGS: 85 09:46:16 -604.850974 50.308548 BFGS: 86 09:46:16 -603.973734 48.735110 BFGS: 87 09:46:16 -603.587752 48.369770 BFGS: 88 09:46:16 -602.998849 48.008696 BFGS: 89 09:46:16 -602.287545 47.651760 BFGS: 90 09:46:17 -601.503789 47.804928 BFGS: 91 09:46:17 -600.585004 46.957555 BFGS: 92 09:46:17 -599.829148 46.616803 BFGS: 93 09:46:17 -599.007731 46.282568 BFGS: 94 09:46:17 -598.146005 45.954448 BFGS: 95 09:46:17 -597.259474 45.632196 BFGS: 96 09:46:17 -596.358239 45.315574 BFGS: 97 09:46:17 -595.448945 45.004304 BFGS: 98 09:46:17 -594.536418 44.698171 BFGS: 99 09:46:17 -593.623518 43.938473 BFGS: 100 09:46:18 -592.848623 43.641795 BFGS: 101 09:46:18 -592.036382 43.349542 BFGS: 102 09:46:18 -591.203842 43.061581 BFGS: 103 09:46:18 -590.361635 42.777748 BFGS: 104 09:46:18 -589.516453 42.498024 BFGS: 105 09:46:18 -588.673434 42.222183 BFGS: 106 09:46:18 -587.836113 41.950096 BFGS: 107 09:46:18 -587.006543 41.119435 BFGS: 108 09:46:19 -586.332792 40.856185 BFGS: 109 09:46:19 -585.630733 40.595782 BFGS: 110 09:46:19 -584.915076 40.347102 BFGS: 111 09:46:19 -584.194805 40.124827 BFGS: 112 09:46:19 -583.476578 39.905039 BFGS: 113 09:46:19 -582.764618 39.687620 BFGS: 114 09:46:19 -582.061820 39.472653 BFGS: 115 09:46:19 -581.370359 39.260047 BFGS: 116 09:46:19 -580.691627 39.049790 BFGS: 117 09:46:20 -580.026946 38.841736 BFGS: 118 09:46:20 -579.376958 38.636018 BFGS: 119 09:46:20 -578.742184 38.432539 BFGS: 120 09:46:20 -578.122869 38.231280 BFGS: 121 09:46:20 -577.519538 38.032197 BFGS: 122 09:46:20 -576.931820 37.835290 BFGS: 123 09:46:20 -576.359910 37.640499 BFGS: 124 09:46:20 -575.803701 37.447876 BFGS: 125 09:46:21 -575.262999 37.257327 BFGS: 126 09:46:21 -574.737480 37.068928 BFGS: 127 09:46:21 -574.226908 36.882581 BFGS: 128 09:46:21 -573.730823 36.698239 BFGS: 129 09:46:21 -573.248991 36.515995 BFGS: 130 09:46:21 -572.780712 36.335682 BFGS: 131 09:46:21 -572.325538 36.157448 BFGS: 132 09:46:21 -571.883088 35.981117 BFGS: 133 09:46:21 -571.452728 35.806763 BFGS: 134 09:46:22 -571.033826 35.634344 BFGS: 135 09:46:22 -570.625737 35.463802 BFGS: 136 09:46:22 -570.227982 35.295116 BFGS: 137 09:46:22 -569.839856 35.128289 BFGS: 138 09:46:22 -569.460696 34.963264 BFGS: 139 09:46:22 -569.089747 34.799977 BFGS: 140 09:46:22 -568.726521 34.638424 BFGS: 141 09:46:22 -568.370171 34.478603 BFGS: 142 09:46:22 -568.020159 34.320406 BFGS: 143 09:46:22 -567.675881 34.163878 BFGS: 144 09:46:23 -567.337478 34.808316 BFGS: 145 09:46:23 -566.929203 33.854962 BFGS: 146 09:46:23 -566.670337 33.700754 BFGS: 147 09:46:23 -566.398440 33.547944 BFGS: 148 09:46:23 -566.117043 33.396544 BFGS: 149 09:46:23 -565.828460 33.246547 BFGS: 150 09:46:23 -565.534449 33.097955 BFGS: 151 09:46:23 -565.235942 32.950749 BFGS: 152 09:46:23 -564.934014 32.804893 BFGS: 153 09:46:23 -564.628891 32.660334 BFGS: 154 09:46:24 -564.320994 32.517062 BFGS: 155 09:46:24 -564.010705 32.374979 BFGS: 156 09:46:24 -563.698865 33.028818 BFGS: 157 09:46:24 -563.335630 32.093274 BFGS: 158 09:46:24 -563.088667 31.951205 BFGS: 159 09:46:24 -562.824670 31.810245 BFGS: 160 09:46:24 -562.546857 31.670337 BFGS: 161 09:46:24 -562.257358 31.531460 BFGS: 162 09:46:24 -561.957803 31.393659 BFGS: 163 09:46:24 -561.649470 31.256840 BFGS: 164 09:46:24 -561.333422 31.120945 BFGS: 165 09:46:25 -561.010444 30.985964 BFGS: 166 09:46:25 -560.680904 30.851859 BFGS: 167 09:46:25 -560.345569 30.718527 BFGS: 168 09:46:25 -560.004579 30.586016 BFGS: 169 09:46:25 -559.658255 30.454241 BFGS: 170 09:46:25 -559.306957 30.323127 BFGS: 171 09:46:25 -558.950621 30.192685 BFGS: 172 09:46:25 -558.589322 30.062896 BFGS: 173 09:46:26 -558.223337 29.933639 BFGS: 174 09:46:26 -557.852612 29.804983 BFGS: 175 09:46:26 -557.477243 29.676830 BFGS: 176 09:46:26 -557.097107 29.549168 BFGS: 177 09:46:26 -556.712342 29.421946 BFGS: 178 09:46:26 -556.322614 29.295156 BFGS: 179 09:46:27 -555.928179 29.168743 BFGS: 180 09:46:27 -555.528895 29.042669 BFGS: 181 09:46:27 -555.124527 28.916955 BFGS: 182 09:46:27 -554.715253 28.791504 BFGS: 183 09:46:27 -554.300345 28.351428 BFGS: 184 09:46:27 -553.915942 28.225134 BFGS: 185 09:46:28 -553.522210 28.099147 BFGS: 186 09:46:28 -553.119572 27.973498 BFGS: 187 09:46:28 -552.708554 27.848077 BFGS: 188 09:46:28 -552.289472 27.722880 BFGS: 189 09:46:28 -551.862491 27.597808 BFGS: 190 09:46:28 -551.427837 27.472910 BFGS: 191 09:46:28 -550.985680 27.348102 BFGS: 192 09:46:28 -550.536209 27.223325 BFGS: 193 09:46:28 -550.079458 27.098547 BFGS: 194 09:46:28 -549.615308 26.973805 BFGS: 195 09:46:29 -549.143892 26.849008 BFGS: 196 09:46:29 -548.665294 26.724092 BFGS: 197 09:46:29 -548.179378 26.599056 BFGS: 198 09:46:29 -547.686389 26.473813 BFGS: 199 09:46:29 -547.186084 26.348370 BFGS: 200 09:46:29 -546.678556 26.222666 BFGS: 201 09:46:30 -546.164066 26.096643 BFGS: 202 09:46:30 -545.642408 25.970216 BFGS: 203 09:46:30 -545.113793 25.843347 BFGS: 204 09:46:30 -544.578353 25.715975 BFGS: 205 09:46:30 -544.036318 25.587999 BFGS: 206 09:46:30 -543.487889 25.459362 BFGS: 207 09:46:30 -542.933432 25.329943 BFGS: 208 09:46:30 -542.373239 25.199696 BFGS: 209 09:46:30 -541.807700 25.068542 BFGS: 210 09:46:30 -541.237451 24.936341 BFGS: 211 09:46:31 -540.663346 24.803008 BFGS: 212 09:46:31 -540.085636 24.668480 BFGS: 213 09:46:31 -539.505399 24.532712 BFGS: 214 09:46:31 -538.923601 24.395552 BFGS: 215 09:46:31 -538.341010 24.257026 BFGS: 216 09:46:31 -537.758686 24.117087 BFGS: 217 09:46:31 -537.177907 23.975719 BFGS: 218 09:46:31 -536.599458 23.832968 BFGS: 219 09:46:31 -536.024614 23.688909 BFGS: 220 09:46:31 -535.453916 23.543659 BFGS: 221 09:46:31 -534.888262 23.397415 BFGS: 222 09:46:31 -534.328052 23.250385 BFGS: 223 09:46:32 -533.773729 23.102818 BFGS: 224 09:46:32 -533.225082 22.955022 BFGS: 225 09:46:32 -532.681817 22.807300 BFGS: 226 09:46:32 -532.143359 22.660040 BFGS: 227 09:46:32 -531.608660 22.513675 BFGS: 228 09:46:32 -531.076691 22.368502 BFGS: 229 09:46:32 -530.546042 22.224869 BFGS: 230 09:46:32 -530.014722 22.083189 BFGS: 231 09:46:32 -529.481123 21.943788 BFGS: 232 09:46:32 -528.943013 21.807013 BFGS: 233 09:46:32 -528.398694 21.673067 BFGS: 234 09:46:33 -527.845584 21.601740 BFGS: 235 09:46:33 -527.281947 21.534442 BFGS: 236 09:46:33 -526.705708 21.464498 BFGS: 237 09:46:33 -526.114899 21.391748 BFGS: 238 09:46:33 -525.508308 21.315956 BFGS: 239 09:46:33 -524.884175 21.237176 BFGS: 240 09:46:33 -524.241831 21.155410 BFGS: 241 09:46:33 -523.580232 21.070750 BFGS: 242 09:46:33 -522.899062 20.983239 BFGS: 243 09:46:33 -522.198262 20.893102 BFGS: 244 09:46:33 -521.477994 20.800490 BFGS: 245 09:46:34 -520.738906 20.705729 BFGS: 246 09:46:34 -519.981620 20.608993 BFGS: 247 09:46:34 -519.207130 20.510580 BFGS: 248 09:46:34 -518.416653 20.410823 BFGS: 249 09:46:34 -517.611241 20.310019 BFGS: 250 09:46:35 -516.792621 20.208375 BFGS: 251 09:46:35 -515.961846 20.106434 BFGS: 252 09:46:35 -515.120454 20.004327 BFGS: 253 09:46:35 -514.269869 19.902468 BFGS: 254 09:46:35 -513.411329 19.801104 BFGS: 255 09:46:35 -512.546437 19.700479 BFGS: 256 09:46:35 -511.676332 19.600838 BFGS: 257 09:46:35 -510.802359 19.502372 BFGS: 258 09:46:35 -509.925852 19.405354 BFGS: 259 09:46:36 -509.047385 19.309951 BFGS: 260 09:46:36 -508.168136 19.216317 BFGS: 261 09:46:36 -507.289183 19.124567 BFGS: 262 09:46:36 -506.411370 19.034791 BFGS: 263 09:46:36 -505.535481 18.947070 BFGS: 264 09:46:36 -504.662191 18.861445 BFGS: 265 09:46:36 -503.792442 18.777902 BFGS: 266 09:46:36 -502.926448 18.696467 BFGS: 267 09:46:36 -502.064721 18.617137 BFGS: 268 09:46:36 -501.207970 18.539800 BFGS: 269 09:46:36 -500.356097 18.464407 BFGS: 270 09:46:36 -499.509659 18.390844 BFGS: 271 09:46:37 -498.668732 18.318969 BFGS: 272 09:46:37 -497.833243 18.248674 BFGS: 273 09:46:37 -497.003298 18.179763 BFGS: 274 09:46:37 -496.178587 18.112117 BFGS: 275 09:46:37 -495.359112 18.045487 BFGS: 276 09:46:37 -494.550521 17.980104 BFGS: 277 09:46:37 -493.757919 17.640469 BFGS: 278 09:46:37 -493.000509 17.579204 BFGS: 279 09:46:37 -492.256942 17.518880 BFGS: 280 09:46:37 -491.526137 17.459357 BFGS: 281 09:46:37 -490.807505 17.400326 BFGS: 282 09:46:37 -490.099872 17.341671 BFGS: 283 09:46:37 -489.402335 17.283197 BFGS: 284 09:46:37 -488.713809 17.224746 BFGS: 285 09:46:37 -488.033329 17.166200 BFGS: 286 09:46:38 -487.359921 17.107469 BFGS: 287 09:46:38 -486.692712 17.048412 BFGS: 288 09:46:38 -486.030586 16.989006 BFGS: 289 09:46:38 -485.372656 16.929257 BFGS: 290 09:46:38 -484.718311 16.869038 BFGS: 291 09:46:38 -484.066697 16.808404 BFGS: 292 09:46:38 -483.417377 16.747311 BFGS: 293 09:46:38 -482.769489 16.685838 BFGS: 294 09:46:38 -482.122769 16.623984 BFGS: 295 09:46:38 -481.476972 16.561748 BFGS: 296 09:46:39 -480.831643 16.499267 BFGS: 297 09:46:39 -480.186500 16.116975 BFGS: 298 09:46:39 -479.560882 16.054281 BFGS: 299 09:46:39 -478.934139 15.991345 BFGS: 300 09:46:39 -478.306568 15.928275 BFGS: 301 09:46:39 -477.679145 15.865178 BFGS: 302 09:46:39 -477.052385 15.802078 BFGS: 303 09:46:39 -476.427225 15.739076 BFGS: 304 09:46:39 -475.804482 15.676182 BFGS: 305 09:46:39 -475.185195 15.613459 BFGS: 306 09:46:39 -474.570145 15.550929 BFGS: 307 09:46:39 -473.960576 15.488524 BFGS: 308 09:46:39 -473.357234 15.426377 BFGS: 309 09:46:39 -472.761004 15.364420 BFGS: 310 09:46:40 -472.172772 15.302612 BFGS: 311 09:46:40 -471.593403 15.240898 BFGS: 312 09:46:40 -471.023446 15.179203 BFGS: 313 09:46:40 -470.463414 15.117489 BFGS: 314 09:46:40 -469.913308 15.055678 BFGS: 315 09:46:40 -469.373173 14.993638 BFGS: 316 09:46:40 -468.843070 14.931305 BFGS: 317 09:46:40 -468.322568 14.868626 BFGS: 318 09:46:40 -467.811174 14.805575 BFGS: 319 09:46:40 -467.308705 14.742154 BFGS: 320 09:46:40 -466.814532 14.678424 BFGS: 321 09:46:40 -466.328184 14.614334 BFGS: 322 09:46:40 -465.849118 14.549981 BFGS: 323 09:46:40 -465.376579 14.485397 BFGS: 324 09:46:41 -464.910018 14.420601 BFGS: 325 09:46:41 -464.448751 14.355643 BFGS: 326 09:46:41 -463.992073 14.290542 BFGS: 327 09:46:41 -463.539392 14.225332 BFGS: 328 09:46:41 -463.089943 14.159999 BFGS: 329 09:46:41 -462.643200 14.094621 BFGS: 330 09:46:41 -462.198441 14.029186 BFGS: 331 09:46:41 -461.755043 13.963716 BFGS: 332 09:46:41 -461.312481 13.898230 BFGS: 333 09:46:41 -460.870277 13.832696 BFGS: 334 09:46:42 -460.427856 13.767196 BFGS: 335 09:46:42 -459.984905 13.701679 BFGS: 336 09:46:42 -459.541139 13.636096 BFGS: 337 09:46:42 -459.096225 13.570487 BFGS: 338 09:46:42 -458.649809 13.504880 BFGS: 339 09:46:42 -458.201766 13.439272 BFGS: 340 09:46:42 -457.752088 13.373629 BFGS: 341 09:46:42 -457.300785 13.307935 BFGS: 342 09:46:42 -456.847214 12.891190 BFGS: 343 09:46:42 -456.414923 12.825164 BFGS: 344 09:46:42 -455.980346 12.759118 BFGS: 345 09:46:42 -455.543480 12.693033 BFGS: 346 09:46:43 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9731 09:52:35 -231.023357 0.020724 BFGS: 9732 09:52:35 -231.023357 0.020724 BFGS: 9733 09:52:35 -231.023357 0.020724 BFGS: 9734 09:52:35 -231.023357 0.020724 BFGS: 9735 09:52:35 -231.023357 0.020724 BFGS: 9736 09:52:35 -231.022318 0.020205 BFGS: 9737 09:52:35 -231.022318 0.020205 BFGS: 9738 09:52:35 -231.023357 0.020724 BFGS: 9739 09:52:35 -231.023357 0.020724 BFGS: 9740 09:52:35 -231.023357 0.020724 BFGS: 9741 09:52:35 -231.023357 0.020724 BFGS: 9742 09:52:35 -231.022318 0.020205 BFGS: 9743 09:52:35 -231.023357 0.020724 BFGS: 9744 09:52:35 -231.022318 0.020205 BFGS: 9745 09:52:35 -231.023357 0.020724 BFGS: 9746 09:52:35 -231.022315 0.026522 BFGS: 9747 09:52:35 -231.023357 0.020724 BFGS: 9748 09:52:35 -231.022317 0.020205 BFGS: 9749 09:52:35 -231.022315 0.026522 BFGS: 9750 09:52:35 -231.023357 0.020724 BFGS: 9751 09:52:35 -231.022318 0.020205 BFGS: 9752 09:52:35 -231.022315 0.026522 BFGS: 9753 09:52:35 -231.023357 0.020724 BFGS: 9754 09:52:35 -231.022318 0.020205 BFGS: 9755 09:52:35 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9804 09:52:36 -231.022317 0.020205 BFGS: 9805 09:52:36 -231.023357 0.020724 BFGS: 9806 09:52:36 -231.022315 0.026522 BFGS: 9807 09:52:36 -231.022318 0.020205 BFGS: 9808 09:52:36 -231.023357 0.020724 BFGS: 9809 09:52:36 -231.023357 0.020724 BFGS: 9810 09:52:36 -231.023357 0.020724 BFGS: 9811 09:52:36 -231.023357 0.020724 BFGS: 9812 09:52:36 -231.023357 0.020724 BFGS: 9813 09:52:36 -231.022315 0.026522 BFGS: 9814 09:52:36 -231.023357 0.020724 BFGS: 9815 09:52:36 -231.023357 0.020724 BFGS: 9816 09:52:36 -231.022318 0.020205 BFGS: 9817 09:52:36 -231.023357 0.020724 BFGS: 9818 09:52:36 -231.023357 0.020724 BFGS: 9819 09:52:36 -231.023357 0.020724 BFGS: 9820 09:52:36 -231.023357 0.020724 BFGS: 9821 09:52:36 -231.023357 0.020724 BFGS: 9822 09:52:36 -231.023357 0.020724 BFGS: 9823 09:52:36 -231.023357 0.020724 BFGS: 9824 09:52:36 -231.023357 0.020724 BFGS: 9825 09:52:36 -231.023357 0.020724 BFGS: 9826 09:52:36 -231.023357 0.020724 BFGS: 9827 09:52:36 -231.022317 0.020205 BFGS: 9828 09:52:36 -231.023357 0.020724 BFGS: 9829 09:52:36 -231.022315 0.026522 BFGS: 9830 09:52:36 -231.023357 0.020724 BFGS: 9831 09:52:36 -231.022318 0.020205 BFGS: 9832 09:52:36 -231.023357 0.020724 BFGS: 9833 09:52:36 -231.023357 0.020724 BFGS: 9834 09:52:36 -231.022317 0.020205 BFGS: 9835 09:52:36 -231.023357 0.020724 BFGS: 9836 09:52:36 -231.022317 0.020205 BFGS: 9837 09:52:36 -231.023357 0.020724 BFGS: 9838 09:52:36 -231.021466 0.046646 BFGS: 9839 09:52:36 -231.023357 0.020724 BFGS: 9840 09:52:36 -231.023357 0.020724 BFGS: 9841 09:52:36 -231.023357 0.020724 BFGS: 9842 09:52:36 -231.023357 0.020724 BFGS: 9843 09:52:36 -231.023357 0.020724 BFGS: 9844 09:52:36 -231.022317 0.020205 BFGS: 9845 09:52:36 -231.023357 0.020724 BFGS: 9846 09:52:36 -231.023357 0.020724 BFGS: 9847 09:52:36 -231.023357 0.020724 BFGS: 9848 09:52:36 -231.023357 0.020724 BFGS: 9849 09:52:36 -231.023357 0.020724 BFGS: 9850 09:52:36 -231.023357 0.020724 BFGS: 9851 09:52:36 -231.023357 0.020724 BFGS: 9852 09:52:36 -231.023357 0.020724 BFGS: 9853 09:52:36 -231.022315 0.026522 BFGS: 9854 09:52:36 -231.023357 0.020724 BFGS: 9855 09:52:36 -231.023357 0.020724 BFGS: 9856 09:52:36 -231.023357 0.020724 BFGS: 9857 09:52:36 -231.023357 0.020724 BFGS: 9858 09:52:36 -231.023357 0.020724 BFGS: 9859 09:52:36 -231.023357 0.020724 BFGS: 9860 09:52:36 -231.023357 0.020724 BFGS: 9861 09:52:36 -231.023357 0.020724 BFGS: 9862 09:52:36 -231.022317 0.020205 BFGS: 9863 09:52:36 -231.023357 0.020724 BFGS: 9864 09:52:36 -231.022315 0.026522 BFGS: 9865 09:52:36 -231.022318 0.020205 BFGS: 9866 09:52:36 -231.023357 0.020724 BFGS: 9867 09:52:36 -231.023357 0.020724 BFGS: 9868 09:52:36 -231.023357 0.020724 BFGS: 9869 09:52:36 -231.023357 0.020724 BFGS: 9870 09:52:36 -231.023357 0.020724 BFGS: 9871 09:52:36 -231.023357 0.020724 BFGS: 9872 09:52:36 -231.023357 0.020724 BFGS: 9873 09:52:36 -231.023357 0.020724 BFGS: 9874 09:52:36 -231.023357 0.020724 BFGS: 9875 09:52:36 -231.023357 0.020724 BFGS: 9876 09:52:36 -231.023357 0.020724 BFGS: 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-231.023357 0.020724 BFGS: 9902 09:52:37 -231.023357 0.020724 BFGS: 9903 09:52:37 -231.023357 0.020724 BFGS: 9904 09:52:37 -231.023357 0.020724 BFGS: 9905 09:52:37 -231.023357 0.020724 BFGS: 9906 09:52:37 -231.023357 0.020724 BFGS: 9907 09:52:37 -231.022317 0.020205 BFGS: 9908 09:52:37 -231.023357 0.020724 BFGS: 9909 09:52:37 -231.022317 0.020205 BFGS: 9910 09:52:37 -231.023357 0.020724 BFGS: 9911 09:52:37 -231.023357 0.020724 BFGS: 9912 09:52:37 -231.021467 0.046646 BFGS: 9913 09:52:37 -231.023357 0.020724 BFGS: 9914 09:52:37 -231.022317 0.020205 BFGS: 9915 09:52:37 -231.022317 0.020205 BFGS: 9916 09:52:37 -231.023357 0.020724 BFGS: 9917 09:52:37 -231.023357 0.020724 BFGS: 9918 09:52:37 -231.023357 0.020724 BFGS: 9919 09:52:37 -231.023357 0.020724 BFGS: 9920 09:52:37 -231.023357 0.020724 BFGS: 9921 09:52:37 -231.023357 0.020724 BFGS: 9922 09:52:37 -231.023357 0.020724 BFGS: 9923 09:52:37 -231.022317 0.020205 BFGS: 9924 09:52:37 -231.022317 0.020205 BFGS: 9925 09:52:37 -231.023357 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-231.023357 0.020724 BFGS: 9975 09:52:38 -231.023357 0.020724 BFGS: 9976 09:52:38 -231.023357 0.020724 BFGS: 9977 09:52:38 -231.023357 0.020724 BFGS: 9978 09:52:38 -231.023357 0.020724 BFGS: 9979 09:52:38 -231.023357 0.020724 BFGS: 9980 09:52:38 -231.023357 0.020724 BFGS: 9981 09:52:38 -231.022318 0.020205 BFGS: 9982 09:52:38 -231.022317 0.020205 BFGS: 9983 09:52:38 -231.023357 0.020724 BFGS: 9984 09:52:38 -231.023357 0.020724 BFGS: 9985 09:52:38 -231.023357 0.020724 BFGS: 9986 09:52:38 -231.023357 0.020724 BFGS: 9987 09:52:38 -231.023357 0.020724 BFGS: 9988 09:52:38 -231.023357 0.020724 BFGS: 9989 09:52:38 -231.023357 0.020724 BFGS: 9990 09:52:38 -231.023357 0.020724 BFGS: 9991 09:52:38 -231.023357 0.020724 BFGS: 9992 09:52:38 -231.022315 0.026522 BFGS: 9993 09:52:38 -231.023357 0.020724 BFGS: 9994 09:52:38 -231.023357 0.020724 BFGS: 9995 09:52:38 -231.023357 0.020724 BFGS: 9996 09:52:38 -231.022318 0.020205 BFGS: 9997 09:52:38 -231.023357 0.020724 BFGS: 9998 09:52:38 -231.023357 0.020724 BFGS: 9999 09:52:38 -231.023357 0.020724 BFGS: 10000 09:52:38 -231.023357 0.020724 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.0013535200571364663 eV/Angstrom Maximum stress component: 0.0001287362273259544 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'] basis = [[0.5830348 0.25613712 0.37518428] [0.9169652 0.74386288 0.87518428] [0.4169652 0.75613712 0.12481572] [0.0830348 0.24386288 0.62481572] [0.4169652 0.74386288 0.62481572] [0.0830348 0.25613712 0.12481572] [0.5830348 0.24386288 0.87518428] [0.9169652 0.75613712 0.37518428] [0.58336185 0.75600749 0.37482444] [0.91663815 0.24399251 0.87482444] [0.41663815 0.25600749 0.12517556] [0.08336185 0.74399251 0.62517556] [0.41663815 0.24399251 0.62517556] [0.08336185 0.75600749 0.12517556] [0.58336185 0.74399251 0.87482444] [0.91663815 0.25600749 0.37482444] [0.7500695 0.49690407 0.62498304] [0.7499305 0.50309593 0.12498304] [0.2499305 0.99690407 0.87501696] [0.2500695 0.00309593 0.37501696] [0.2499305 0.50309593 0.37501696] [0.2500695 0.49690407 0.87501696] [0.7500695 0.00309593 0.12498304] [0.7499305 0.99690407 0.62498304]] cellpar = Cell([[26.878588452404458, -9.60723750778625e-36, 0.0], [-8.66491181133663e-35, 18.366160489468385, 0.0], [0.0, 0.0, 31.229251842720668]]) forces = [[ 9.02841798e-04 -1.02667853e-03 -3.02909079e-04] [-9.02841798e-04 1.02667853e-03 -3.02909079e-04] [-9.02841798e-04 -1.02667853e-03 3.02909079e-04] [ 9.02841798e-04 1.02667853e-03 3.02909079e-04] [-9.02841798e-04 1.02667853e-03 3.02909079e-04] [ 9.02841798e-04 -1.02667853e-03 3.02909079e-04] [ 9.02841798e-04 1.02667853e-03 -3.02909079e-04] [-9.02841798e-04 -1.02667853e-03 -3.02909079e-04] [ 1.94282195e-04 -8.74814216e-05 6.75140652e-06] [-1.94282195e-04 8.74814216e-05 6.75140652e-06] [-1.94282195e-04 -8.74814216e-05 -6.75140652e-06] [ 1.94282195e-04 8.74814216e-05 -6.75140652e-06] [-1.94282195e-04 8.74814216e-05 -6.75140652e-06] [ 1.94282195e-04 -8.74814216e-05 -6.75140652e-06] [ 1.94282195e-04 8.74814216e-05 6.75140652e-06] [-1.94282195e-04 -8.74814216e-05 6.75140652e-06] [-7.64739784e-05 1.35352006e-03 4.69190993e-04] [ 7.64739784e-05 -1.35352006e-03 4.69190993e-04] [ 7.64739784e-05 1.35352006e-03 -4.69190993e-04] [-7.64739784e-05 -1.35352006e-03 -4.69190993e-04] [ 7.64739784e-05 -1.35352006e-03 -4.69190993e-04] [-7.64739784e-05 1.35352006e-03 -4.69190993e-04] [-7.64739784e-05 -1.35352006e-03 4.69190993e-04] [ 7.64739784e-05 1.35352006e-03 4.69190993e-04]] stress = [1.02093230e-04 6.30872125e-05 1.28736227e-04 0.00000000e+00 0.00000000e+00 1.67561992e-27] energy per atom = -9.62597321248947 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oP24_61_3c, while relaxed is A_mP12_14_3e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.