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_WangShinShin_2019_CrO__SM_295921111679_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 17:00:31 -219.331426 127.2739 BFGS: 1 17:00:32 -351.776913 99.8256 BFGS: 2 17:00:32 -405.743502 91.3030 BFGS: 3 17:00:32 -440.977781 86.4764 BFGS: 4 17:00:32 -472.880349 81.0071 BFGS: 5 17:00:32 -499.540737 75.8444 BFGS: 6 17:00:32 -521.199050 70.9252 BFGS: 7 17:00:32 -539.652661 66.2291 BFGS: 8 17:00:32 -556.631564 61.5395 BFGS: 9 17:00:32 -572.690886 56.8212 BFGS: 10 17:00:32 -587.565308 52.2247 BFGS: 11 17:00:32 -600.827275 47.9396 BFGS: 12 17:00:32 -612.246143 44.0919 BFGS: 13 17:00:32 -621.846665 40.7178 BFGS: 14 17:00:33 -629.822241 37.7899 BFGS: 15 17:00:33 -636.421008 35.2516 BFGS: 16 17:00:33 -641.887510 33.0406 BFGS: 17 17:00:33 -646.433124 31.1000 BFGS: 18 17:00:33 -650.232001 29.3811 BFGS: 19 17:00:33 -653.420623 27.8442 BFGS: 20 17:00:33 -656.108180 26.4572 BFGS: 21 17:00:33 -658.388192 25.1942 BFGS: 22 17:00:33 -660.331485 24.0341 BFGS: 23 17:00:33 -661.994222 22.9600 BFGS: 24 17:00:33 -663.415079 21.9653 BFGS: 25 17:00:33 -664.609345 21.0573 BFGS: 26 17:00:33 -665.619268 20.2213 BFGS: 27 17:00:33 -666.479095 19.4457 BFGS: 28 17:00:33 -667.219534 18.8951 BFGS: 29 17:00:33 -667.858114 18.5270 BFGS: 30 17:00:33 -668.410338 17.9928 BFGS: 31 17:00:33 -668.997615 17.6521 BFGS: 32 17:00:33 -669.495881 17.3296 BFGS: 33 17:00:33 -669.916914 17.0239 BFGS: 34 17:00:33 -670.268331 16.7333 BFGS: 35 17:00:33 -670.553209 16.4568 BFGS: 36 17:00:34 -670.775016 16.1934 BFGS: 37 17:00:34 -670.936610 15.9421 BFGS: 38 17:00:34 -671.040256 15.7021 BFGS: 39 17:00:34 -671.087540 15.4727 BFGS: 40 17:00:34 -671.080282 15.0555 BFGS: 41 17:00:34 -671.106977 14.8407 BFGS: 42 17:00:34 -671.072969 14.6351 BFGS: 43 17:00:34 -670.977842 14.4382 BFGS: 44 17:00:34 -670.828682 14.2491 BFGS: 45 17:00:34 -670.627281 14.0672 BFGS: 46 17:00:34 -670.376437 13.8918 BFGS: 47 17:00:34 -670.079153 13.7225 BFGS: 48 17:00:34 -669.738157 13.5588 BFGS: 49 17:00:34 -669.355350 13.4003 BFGS: 50 17:00:34 -668.934770 13.2465 BFGS: 51 17:00:34 -668.476928 13.0974 BFGS: 52 17:00:34 -667.984970 12.9523 BFGS: 53 17:00:34 -667.461170 12.9978 BFGS: 54 17:00:34 -666.816579 12.6773 BFGS: 55 17:00:34 -666.221155 12.5438 BFGS: 56 17:00:34 -665.581780 12.4144 BFGS: 57 17:00:34 -664.910068 12.5069 BFGS: 58 17:00:34 -664.127099 12.1685 BFGS: 59 17:00:34 -663.427099 12.0474 BFGS: 60 17:00:34 -662.690446 11.9297 BFGS: 61 17:00:34 -661.922691 11.8152 BFGS: 62 17:00:34 -661.131662 11.7033 BFGS: 63 17:00:34 -660.319414 11.5940 BFGS: 64 17:00:34 -659.490955 11.4870 BFGS: 65 17:00:34 -658.642731 11.3826 BFGS: 66 17:00:34 -657.787886 11.2798 BFGS: 67 17:00:34 -656.922735 11.1892 BFGS: 68 17:00:35 -656.049038 11.1029 BFGS: 69 17:00:35 -655.167712 11.0179 BFGS: 70 17:00:35 -654.279893 10.9342 BFGS: 71 17:00:35 -653.386140 10.8517 BFGS: 72 17:00:35 -652.489239 10.7703 BFGS: 73 17:00:35 -651.589993 10.6901 BFGS: 74 17:00:35 -650.686059 10.6112 BFGS: 75 17:00:35 -649.782871 10.7431 BFGS: 76 17:00:35 -648.845433 10.4561 BFGS: 77 17:00:35 -647.983115 10.3796 BFGS: 78 17:00:35 -647.109861 10.3042 BFGS: 79 17:00:35 -646.228291 10.2298 BFGS: 80 17:00:35 -645.341019 10.1565 BFGS: 81 17:00:35 -644.449996 10.0842 BFGS: 82 17:00:35 -643.555065 10.0130 BFGS: 83 17:00:35 -642.660926 9.9427 BFGS: 84 17:00:35 -641.766083 9.8733 BFGS: 85 17:00:35 -640.871595 9.8050 BFGS: 86 17:00:35 -639.980026 9.7374 BFGS: 87 17:00:35 -639.089613 9.6707 BFGS: 88 17:00:35 -638.202653 9.6049 BFGS: 89 17:00:35 -637.317576 9.3486 BFGS: 90 17:00:35 -636.494759 9.2842 BFGS: 91 17:00:35 -635.662732 9.2208 BFGS: 92 17:00:35 -634.824862 9.1582 BFGS: 93 17:00:35 -633.986222 9.0964 BFGS: 94 17:00:36 -633.146954 9.2257 BFGS: 95 17:00:36 -632.283942 8.9746 BFGS: 96 17:00:36 -631.479244 8.9142 BFGS: 97 17:00:36 -630.667833 8.8547 BFGS: 98 17:00:36 -629.853657 8.9856 BFGS: 99 17:00:36 -629.013213 8.7374 BFGS: 100 17:00:36 -628.229286 8.6792 BFGS: 101 17:00:36 -627.436066 8.6219 BFGS: 102 17:00:36 -626.640712 8.5653 BFGS: 103 17:00:36 -625.842852 8.5095 BFGS: 104 17:00:36 -625.045407 8.4542 BFGS: 105 17:00:36 -624.249978 8.5943 BFGS: 106 17:00:36 -623.433298 8.3452 BFGS: 107 17:00:36 -622.674541 8.2910 BFGS: 108 17:00:36 -621.909243 8.2374 BFGS: 109 17:00:36 -621.144660 8.1845 BFGS: 110 17:00:36 -620.380315 8.1322 BFGS: 111 17:00:37 -619.616685 8.0806 BFGS: 112 17:00:37 -618.856880 8.0294 BFGS: 113 17:00:37 -618.100716 7.9788 BFGS: 114 17:00:37 -617.348822 7.9287 BFGS: 115 17:00:37 -616.601667 7.8791 BFGS: 116 17:00:37 -615.859654 7.8300 BFGS: 117 17:00:37 -615.123097 7.7814 BFGS: 118 17:00:37 -614.392062 7.7332 BFGS: 119 17:00:37 -613.666768 7.5080 BFGS: 120 17:00:37 -612.992863 7.4610 BFGS: 121 17:00:37 -612.316696 7.4146 BFGS: 122 17:00:37 -611.639657 7.3686 BFGS: 123 17:00:37 -610.965145 7.3232 BFGS: 124 17:00:37 -610.292612 7.2782 BFGS: 125 17:00:37 -609.623731 7.2337 BFGS: 126 17:00:37 -608.960229 7.3615 BFGS: 127 17:00:37 -608.278143 7.1452 BFGS: 128 17:00:37 -607.645299 7.1009 BFGS: 129 17:00:37 -607.011823 7.0570 BFGS: 130 17:00:37 -606.379665 7.1824 BFGS: 131 17:00:37 -605.724651 6.9701 BFGS: 132 17:00:37 -605.116771 7.1746 BFGS: 133 17:00:37 -604.472863 6.8829 BFGS: 134 17:00:37 -603.892159 6.8390 BFGS: 135 17:00:37 -603.306004 6.7956 BFGS: 136 17:00:37 -602.716890 6.7527 BFGS: 137 17:00:37 -602.127629 6.8736 BFGS: 138 17:00:37 -601.513357 6.6681 BFGS: 139 17:00:37 -600.943098 6.6257 BFGS: 140 17:00:37 -600.370957 6.5838 BFGS: 141 17:00:37 -599.800612 6.5424 BFGS: 142 17:00:38 -599.230833 6.5014 BFGS: 143 17:00:38 -598.666098 6.4607 BFGS: 144 17:00:38 -598.105436 6.4204 BFGS: 145 17:00:38 -597.549665 6.5371 BFGS: 146 17:00:38 -596.974249 6.3402 BFGS: 147 17:00:38 -596.442295 6.2999 BFGS: 148 17:00:38 -595.911155 6.1525 BFGS: 149 17:00:38 -595.407341 6.1133 BFGS: 150 17:00:38 -594.904544 6.0745 BFGS: 151 17:00:38 -594.403351 6.0361 BFGS: 152 17:00:38 -593.904872 5.9981 BFGS: 153 17:00:38 -593.410375 5.9603 BFGS: 154 17:00:38 -592.918731 5.9231 BFGS: 155 17:00:38 -592.432436 5.8860 BFGS: 156 17:00:38 -591.951001 5.8492 BFGS: 157 17:00:38 -591.474575 5.8127 BFGS: 158 17:00:38 -591.003381 5.7765 BFGS: 159 17:00:38 -590.537528 5.7406 BFGS: 160 17:00:38 -590.076925 5.7049 BFGS: 161 17:00:38 -589.621568 5.7702 BFGS: 162 17:00:38 -589.152732 5.6342 BFGS: 163 17:00:38 -588.713919 5.5988 BFGS: 164 17:00:38 -588.279797 5.8038 BFGS: 165 17:00:38 -587.811268 5.6990 BFGS: 166 17:00:38 -587.364421 5.4927 BFGS: 167 17:00:38 -586.960536 5.4570 BFGS: 168 17:00:38 -586.556415 5.4218 BFGS: 169 17:00:38 -586.153277 5.3870 BFGS: 170 17:00:38 -585.751167 5.3525 BFGS: 171 17:00:38 -585.352388 5.3183 BFGS: 172 17:00:38 -584.956465 5.2845 BFGS: 173 17:00:38 -584.563604 5.2509 BFGS: 174 17:00:38 -584.174064 5.2176 BFGS: 175 17:00:38 -583.788125 5.3449 BFGS: 176 17:00:38 -583.377041 5.1512 BFGS: 177 17:00:38 -583.005790 5.1178 BFGS: 178 17:00:38 -582.636180 5.0846 BFGS: 179 17:00:38 -582.267751 5.0517 BFGS: 180 17:00:38 -581.900796 5.0190 BFGS: 181 17:00:38 -581.534523 4.9867 BFGS: 182 17:00:38 -581.170878 4.9545 BFGS: 183 17:00:38 -580.808812 4.9224 BFGS: 184 17:00:38 -580.448446 5.0419 BFGS: 185 17:00:38 -580.062242 4.8585 BFGS: 186 17:00:38 -579.711441 4.8264 BFGS: 187 17:00:38 -579.360547 4.7943 BFGS: 188 17:00:39 -579.009006 4.7625 BFGS: 189 17:00:39 -578.657815 4.7307 BFGS: 190 17:00:39 -578.305168 4.8446 BFGS: 191 17:00:39 -577.925774 4.6675 BFGS: 192 17:00:39 -577.579014 4.7790 BFGS: 193 17:00:39 -577.202900 4.6036 BFGS: 194 17:00:39 -576.858076 4.5714 BFGS: 195 17:00:39 -576.507843 4.5395 BFGS: 196 17:00:39 -576.155339 4.5077 BFGS: 197 17:00:39 -575.798564 4.6147 BFGS: 198 17:00:39 -575.413988 4.4442 BFGS: 199 17:00:39 -575.057639 4.5491 BFGS: 200 17:00:39 -574.671232 4.3802 BFGS: 201 17:00:39 -574.313240 4.3480 BFGS: 202 17:00:39 -573.949109 4.3160 BFGS: 203 17:00:39 -573.579440 4.2841 BFGS: 204 17:00:39 -573.203831 4.2523 BFGS: 205 17:00:39 -572.824291 4.2206 BFGS: 206 17:00:39 -572.440132 4.1890 BFGS: 207 17:00:39 -572.051195 4.2869 BFGS: 208 17:00:39 -571.634763 4.1257 BFGS: 209 17:00:39 -571.243816 3.9654 BFGS: 210 17:00:39 -570.874848 3.9335 BFGS: 211 17:00:39 -570.496143 3.9017 BFGS: 212 17:00:39 -570.108748 3.8701 BFGS: 213 17:00:39 -569.714281 3.8388 BFGS: 214 17:00:39 -569.315067 3.8075 BFGS: 215 17:00:39 -568.908851 3.7762 BFGS: 216 17:00:39 -568.497758 3.7451 BFGS: 217 17:00:39 -568.080261 3.7140 BFGS: 218 17:00:39 -567.658332 3.6830 BFGS: 219 17:00:39 -567.231317 3.6521 BFGS: 220 17:00:39 -566.799220 3.6213 BFGS: 221 17:00:39 -566.362330 3.5906 BFGS: 222 17:00:39 -565.920631 3.5599 BFGS: 223 17:00:39 -565.474317 3.5293 BFGS: 224 17:00:39 -565.022567 3.4989 BFGS: 225 17:00:39 -564.567239 3.4686 BFGS: 226 17:00:39 -564.107579 3.4383 BFGS: 227 17:00:39 -563.643573 3.4082 BFGS: 228 17:00:39 -563.175418 3.3781 BFGS: 229 17:00:39 -562.703991 3.3482 BFGS: 230 17:00:39 -562.227685 3.3184 BFGS: 231 17:00:39 -561.747412 3.2887 BFGS: 232 17:00:39 -561.263263 3.4116 BFGS: 233 17:00:39 -560.755491 3.2295 BFGS: 234 17:00:39 -560.271197 3.1998 BFGS: 235 17:00:39 -559.781073 3.3203 BFGS: 236 17:00:39 -559.265780 3.1409 BFGS: 237 17:00:39 -558.772169 3.1114 BFGS: 238 17:00:39 -558.271782 3.0822 BFGS: 239 17:00:39 -557.765396 3.0533 BFGS: 240 17:00:39 -557.253505 3.0245 BFGS: 241 17:00:39 -556.736663 2.9959 BFGS: 242 17:00:39 -556.214283 2.9676 BFGS: 243 17:00:39 -555.688711 3.0827 BFGS: 244 17:00:39 -555.141773 3.0107 BFGS: 245 17:00:39 -554.597869 2.8830 BFGS: 246 17:00:39 -554.065864 2.8551 BFGS: 247 17:00:39 -553.528531 2.8274 BFGS: 248 17:00:39 -552.985719 2.8984 BFGS: 249 17:00:39 -552.426813 2.7725 BFGS: 250 17:00:40 -551.878979 2.8832 BFGS: 251 17:00:40 -551.309390 2.7181 BFGS: 252 17:00:40 -550.757868 2.6911 BFGS: 253 17:00:40 -550.200450 2.6644 BFGS: 254 17:00:40 -549.637816 2.6379 BFGS: 255 17:00:40 -549.070532 2.6117 BFGS: 256 17:00:40 -548.499074 2.5857 BFGS: 257 17:00:40 -547.923832 2.5599 BFGS: 258 17:00:40 -547.345072 2.5343 BFGS: 259 17:00:40 -546.763154 2.5089 BFGS: 260 17:00:40 -546.176535 2.4838 BFGS: 261 17:00:40 -545.588944 2.4588 BFGS: 262 17:00:40 -544.998785 2.4341 BFGS: 263 17:00:40 -544.406999 2.6375 BFGS: 264 17:00:40 -543.791165 2.3849 BFGS: 265 17:00:40 -543.202257 2.2708 BFGS: 266 17:00:40 -542.621341 2.2470 BFGS: 267 17:00:40 -542.036170 2.3859 BFGS: 268 17:00:40 -541.428506 2.2892 BFGS: 269 17:00:40 -540.826396 2.1770 BFGS: 270 17:00:40 -540.232229 2.1542 BFGS: 271 17:00:40 -539.632961 2.1316 BFGS: 272 17:00:40 -539.030085 2.1094 BFGS: 273 17:00:40 -538.424999 2.0874 BFGS: 274 17:00:40 -537.817304 2.0656 BFGS: 275 17:00:40 -537.207336 2.0453 BFGS: 276 17:00:40 -536.595379 2.0308 BFGS: 277 17:00:40 -535.981749 2.0162 BFGS: 278 17:00:40 -535.366654 2.0014 BFGS: 279 17:00:40 -534.750505 2.0857 BFGS: 280 17:00:40 -534.125161 1.9712 BFGS: 281 17:00:40 -533.507251 1.9560 BFGS: 282 17:00:40 -532.888832 1.9406 BFGS: 283 17:00:40 -532.269283 1.9251 BFGS: 284 17:00:40 -531.647935 1.9094 BFGS: 285 17:00:40 -531.027087 1.9914 BFGS: 286 17:00:40 -530.397873 1.8773 BFGS: 287 17:00:40 -529.776814 1.8612 BFGS: 288 17:00:40 -529.154982 1.8449 BFGS: 289 17:00:40 -528.532560 1.8285 BFGS: 290 17:00:40 -527.909781 1.8119 BFGS: 291 17:00:40 -527.285939 1.7952 BFGS: 292 17:00:40 -526.662032 1.7783 BFGS: 293 17:00:40 -526.039093 1.7614 BFGS: 294 17:00:40 -525.416374 1.7444 BFGS: 295 17:00:40 -524.794009 1.7273 BFGS: 296 17:00:40 -524.172065 1.7101 BFGS: 297 17:00:40 -523.550630 1.6928 BFGS: 298 17:00:40 -522.928092 1.6755 BFGS: 299 17:00:40 -522.307971 1.6580 BFGS: 300 17:00:40 -521.687755 1.6406 BFGS: 301 17:00:40 -521.069214 1.6230 BFGS: 302 17:00:41 -520.451558 1.6054 BFGS: 303 17:00:41 -519.834822 1.5877 BFGS: 304 17:00:41 -519.219085 1.5700 BFGS: 305 17:00:41 -518.604903 1.6455 BFGS: 306 17:00:41 -517.984231 1.5342 BFGS: 307 17:00:41 -517.372094 1.6091 BFGS: 308 17:00:41 -516.754418 1.4979 BFGS: 309 17:00:41 -516.145243 1.5720 BFGS: 310 17:00:41 -515.529452 1.4610 BFGS: 311 17:00:41 -514.921325 1.4424 BFGS: 312 17:00:41 -514.313535 1.4236 BFGS: 313 17:00:41 -513.706301 1.4048 BFGS: 314 17:00:41 -513.100296 1.4772 BFGS: 315 17:00:41 -512.488165 1.3668 BFGS: 316 17:00:41 -511.881891 1.3478 BFGS: 317 17:00:41 -511.277960 1.3286 BFGS: 318 17:00:41 -510.674777 1.3112 BFGS: 319 17:00:41 -510.072448 1.2981 BFGS: 320 17:00:41 -509.470164 1.2850 BFGS: 321 17:00:41 -508.869742 1.2721 BFGS: 322 17:00:41 -508.271046 1.3790 BFGS: 323 17:00:41 -507.661717 1.2465 BFGS: 324 17:00:41 -507.064411 1.2339 BFGS: 325 17:00:41 -506.467757 1.2214 BFGS: 326 17:00:41 -505.871768 1.2091 BFGS: 327 17:00:41 -505.276573 1.1968 BFGS: 328 17:00:41 -504.682911 1.2987 BFGS: 329 17:00:41 -504.080575 1.1724 BFGS: 330 17:00:41 -503.487534 1.1603 BFGS: 331 17:00:41 -502.895008 1.1484 BFGS: 332 17:00:41 -502.303042 1.1365 BFGS: 333 17:00:41 -501.711727 1.1247 BFGS: 334 17:00:41 -501.121696 1.2219 BFGS: 335 17:00:41 -500.523460 1.1013 BFGS: 336 17:00:41 -499.933436 1.0897 BFGS: 337 17:00:41 -499.343862 1.0781 BFGS: 338 17:00:41 -498.754512 0.9772 BFGS: 339 17:00:41 -498.172377 1.0736 BFGS: 340 17:00:41 -497.581916 0.9549 BFGS: 341 17:00:41 -496.999345 0.9440 BFGS: 342 17:00:41 -496.416874 0.9330 BFGS: 343 17:00:41 -495.834596 0.9222 BFGS: 344 17:00:41 -495.252546 0.9114 BFGS: 345 17:00:41 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0.0000 BFGS: 9929 17:04:53 -462.217126 0.0000 BFGS: 9930 17:04:53 -462.217127 0.0000 BFGS: 9931 17:04:53 -462.217127 0.0000 BFGS: 9932 17:04:53 -462.217126 0.0000 BFGS: 9933 17:04:53 -462.217127 0.0000 BFGS: 9934 17:04:54 -462.217127 0.0000 BFGS: 9935 17:04:54 -462.217127 0.0000 BFGS: 9936 17:04:54 -462.217127 0.0000 BFGS: 9937 17:04:54 -462.217126 0.0000 BFGS: 9938 17:04:54 -462.217127 0.0000 BFGS: 9939 17:04:54 -462.217127 0.0000 BFGS: 9940 17:04:54 -462.217127 0.0000 BFGS: 9941 17:04:54 -462.217127 0.0000 BFGS: 9942 17:04:54 -462.217126 0.0000 BFGS: 9943 17:04:54 -462.217127 0.0000 BFGS: 9944 17:04:54 -462.217127 0.0000 BFGS: 9945 17:04:54 -462.217127 0.0000 BFGS: 9946 17:04:54 -462.217127 0.0000 BFGS: 9947 17:04:54 -462.217127 0.0000 BFGS: 9948 17:04:54 -462.217126 0.0000 BFGS: 9949 17:04:54 -462.217127 0.0000 BFGS: 9950 17:04:54 -462.217127 0.0000 BFGS: 9951 17:04:54 -462.217127 0.0000 BFGS: 9952 17:04:54 -462.217127 0.0000 BFGS: 9953 17:04:54 -462.217126 0.0000 BFGS: 9954 17:04:54 -462.217127 0.0000 BFGS: 9955 17:04:54 -462.217127 0.0000 BFGS: 9956 17:04:54 -462.217126 0.0000 BFGS: 9957 17:04:54 -462.217127 0.0000 BFGS: 9958 17:04:54 -462.217127 0.0000 BFGS: 9959 17:04:54 -462.217126 0.0000 BFGS: 9960 17:04:54 -462.217126 0.0000 BFGS: 9961 17:04:54 -462.217127 0.0000 BFGS: 9962 17:04:54 -462.217127 0.0000 BFGS: 9963 17:04:54 -462.217828 0.0689 BFGS: 9964 17:04:54 -462.217127 0.0000 BFGS: 9965 17:04:54 -462.217127 0.0000 BFGS: 9966 17:04:54 -462.217127 0.0000 BFGS: 9967 17:04:54 -462.217126 0.0000 BFGS: 9968 17:04:54 -462.217127 0.0000 BFGS: 9969 17:04:54 -462.217126 0.0000 BFGS: 9970 17:04:54 -462.217126 0.0000 BFGS: 9971 17:04:54 -462.217127 0.0000 BFGS: 9972 17:04:55 -462.217127 0.0000 BFGS: 9973 17:04:55 -462.217127 0.0000 BFGS: 9974 17:04:55 -462.217127 0.0000 BFGS: 9975 17:04:55 -462.217127 0.0000 BFGS: 9976 17:04:55 -462.217127 0.0000 BFGS: 9977 17:04:55 -462.217127 0.0000 BFGS: 9978 17:04:55 -462.217829 0.0689 BFGS: 9979 17:04:55 -462.217127 0.0000 BFGS: 9980 17:04:55 -462.217127 0.0000 BFGS: 9981 17:04:55 -462.217127 0.0000 BFGS: 9982 17:04:55 -462.217127 0.0000 BFGS: 9983 17:04:55 -462.217127 0.0000 BFGS: 9984 17:04:55 -462.217127 0.0000 BFGS: 9985 17:04:55 -462.217126 0.0000 BFGS: 9986 17:04:55 -462.217126 0.0000 BFGS: 9987 17:04:55 -462.217127 0.0000 BFGS: 9988 17:04:55 -462.217126 0.0000 BFGS: 9989 17:04:55 -462.217127 0.0000 BFGS: 9990 17:04:55 -462.217127 0.0000 BFGS: 9991 17:04:55 -462.217127 0.0000 BFGS: 9992 17:04:55 -462.217127 0.0000 BFGS: 9993 17:04:55 -462.217127 0.0000 BFGS: 9994 17:04:55 -462.217127 0.0000 BFGS: 9995 17:04:55 -462.217126 0.0000 BFGS: 9996 17:04:55 -462.217126 0.0000 BFGS: 9997 17:04:55 -462.217127 0.0000 BFGS: 9998 17:04:55 -462.217127 0.0000 BFGS: 9999 17:04:55 -462.217126 0.0000 BFGS: 10000 17:04:55 -462.217127 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 6.22906849976658e-08 eV/Angstrom Maximum stress component: 1.6115965728570026e-09 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 = [[7.50000006e-01 6.25000000e-01 7.50000000e-01] [7.49999994e-01 3.75000000e-01 2.50000000e-01] [2.49999994e-01 1.25000000e-01 7.50000000e-01] [2.50000006e-01 8.75000000e-01 2.50000000e-01] [2.49999994e-01 3.75000000e-01 2.50000000e-01] [2.50000006e-01 6.25000000e-01 7.50000000e-01] [7.50000006e-01 8.75000000e-01 2.50000000e-01] [7.49999994e-01 1.25000000e-01 7.50000000e-01] [7.01999259e-09 8.75000000e-01 9.16665800e-01] [4.99999993e-01 1.25000000e-01 4.16665800e-01] [9.99999993e-01 3.75000000e-01 5.83334200e-01] [5.00000007e-01 6.25000000e-01 8.33341996e-02] [9.99999993e-01 1.25000000e-01 8.33341996e-02] [5.00000007e-01 8.75000000e-01 5.83334200e-01] [7.01999259e-09 6.25000000e-01 4.16665800e-01] [4.99999993e-01 3.75000000e-01 9.16665800e-01] [9.99999993e-01 3.75000000e-01 9.16665800e-01] [5.00000007e-01 6.25000000e-01 4.16665800e-01] [7.13876926e-09 8.75000000e-01 5.83334200e-01] [4.99999993e-01 1.25000000e-01 8.33341998e-02] [7.13876930e-09 6.25000000e-01 8.33341998e-02] [4.99999993e-01 3.75000000e-01 5.83334200e-01] [9.99999993e-01 1.25000000e-01 4.16665800e-01] [5.00000007e-01 8.75000000e-01 9.16665800e-01]] cellpar = Cell([[9.228878961545034, -3.117799139819339e-34, 0.0], [-6.034475499297613e-34, 15.537767261123266, 0.0], [0.0, 0.0, 13.456890433493518]]) forces = [[ 4.66621922e-10 1.15550919e-09 2.54727639e-08] [-4.66621922e-10 -1.15550919e-09 2.54727639e-08] [-4.66621922e-10 1.15550919e-09 -2.54727639e-08] [ 4.66621922e-10 -1.15550919e-09 -2.54727639e-08] [-4.66621922e-10 -1.15550919e-09 -2.54727639e-08] [ 4.66621922e-10 1.15550919e-09 -2.54727639e-08] [ 4.66621922e-10 -1.15550919e-09 2.54727639e-08] [-4.66621922e-10 1.15550919e-09 2.54727639e-08] [ 6.22906850e-08 -2.98001426e-10 -1.47941402e-08] [-6.22906850e-08 2.98001426e-10 -1.47941402e-08] [-6.22906850e-08 -2.98001426e-10 1.47941402e-08] [ 6.22906850e-08 2.98001426e-10 1.47941402e-08] [-6.22906850e-08 2.98001426e-10 1.47941402e-08] [ 6.22906850e-08 -2.98001426e-10 1.47941402e-08] [ 6.22906850e-08 2.98001426e-10 -1.47941402e-08] [-6.22906850e-08 -2.98001426e-10 -1.47941402e-08] [ 5.99588764e-08 -4.06322795e-10 5.51811243e-09] [-5.99588764e-08 4.06322795e-10 5.51811243e-09] [-5.99588764e-08 -4.06322795e-10 -5.51811243e-09] [ 5.99588764e-08 4.06322795e-10 -5.51811243e-09] [-5.99588764e-08 4.06322795e-10 -5.51811243e-09] [ 5.99588764e-08 -4.06322795e-10 -5.51811243e-09] [ 5.99588764e-08 4.06322795e-10 5.51811243e-09] [-5.99588764e-08 -4.06322795e-10 5.51811243e-09]] stress = [ 1.61159657e-09 5.18085629e-10 3.17232888e-10 0.00000000e+00 0.00000000e+00 -2.14893315e-35] energy per atom = -19.259046952938963 =============================================== 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_hP3_191_ad. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.