element(s): ['P'] AFLOW prototype label: A_mC16_12_2ij Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1011', '0.89680332', '0.59179693', '89.5024', '0.83939068', '0.75488999', '0.71903751', '0.44911368', '0.65074161', '0.87825322', '0.74761426'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['P', 'P', 'P'] representative atom coordinates = [[0.16060932 0. 0.24511001] [0.28096249 0. 0.55088632] [0.34925839 0.87825322 0.25238574]] spacegroup = 12 cell = [[10.1011, 0, 0], [0, 9.0587, 0], [0.051915095889997, 0, 5.9775745635516]] ========================================= Step Time Energy fmax BFGS: 0 16:13:54 -7.425530 3.7793 BFGS: 1 16:13:54 -6.838421 5.4147 BFGS: 2 16:13:54 -8.434248 0.1871 BFGS: 3 16:13:54 -8.435702 0.2091 BFGS: 4 16:13:54 -8.437388 0.1952 BFGS: 5 16:13:54 -8.458302 0.3277 BFGS: 6 16:13:54 -8.477131 0.5733 BFGS: 7 16:13:54 -8.496062 0.7487 BFGS: 8 16:13:54 -8.515401 0.8850 BFGS: 9 16:13:54 -8.535137 0.9968 BFGS: 10 16:13:54 -8.555202 1.0920 BFGS: 11 16:13:54 -8.575535 1.1750 BFGS: 12 16:13:54 -8.596077 1.2486 BFGS: 13 16:13:54 -8.616783 1.3147 BFGS: 14 16:13:54 -8.637614 1.3745 BFGS: 15 16:13:54 -8.658534 1.4288 BFGS: 16 16:13:54 -8.679517 1.4782 BFGS: 17 16:13:54 -8.700538 1.5231 BFGS: 18 16:13:54 -8.721575 1.5638 BFGS: 19 16:13:54 -8.742609 1.6002 BFGS: 20 16:13:54 -8.763626 1.6326 BFGS: 21 16:13:54 -8.784611 1.6607 BFGS: 22 16:13:54 -8.805551 1.6846 BFGS: 23 16:13:54 -8.826434 1.7041 BFGS: 24 16:13:54 -8.847250 1.7189 BFGS: 25 16:13:54 -8.867986 1.7288 BFGS: 26 16:13:54 -8.888631 1.7337 BFGS: 27 16:13:54 -8.909172 1.7331 BFGS: 28 16:13:54 -8.929594 1.7268 BFGS: 29 16:13:54 -8.949877 1.7145 BFGS: 30 16:13:54 -8.970001 1.6958 BFGS: 31 16:13:54 -8.989937 1.6704 BFGS: 32 16:13:54 -9.009652 1.6379 BFGS: 33 16:13:54 -9.029105 1.5980 BFGS: 34 16:13:54 -9.048246 1.5502 BFGS: 35 16:13:55 -9.067012 1.4944 BFGS: 36 16:13:55 -9.085329 1.4301 BFGS: 37 16:13:55 -9.103111 1.3572 BFGS: 38 16:13:55 -9.120254 1.2753 BFGS: 39 16:13:55 -9.136641 1.1844 BFGS: 40 16:13:55 -9.152140 1.0845 BFGS: 41 16:13:55 -9.166610 0.9755 BFGS: 42 16:13:55 -9.179899 0.8577 BFGS: 43 16:13:55 -9.191857 0.7312 BFGS: 44 16:13:55 -9.202270 0.5974 BFGS: 45 16:13:55 -9.211052 0.4571 BFGS: 46 16:13:55 -9.218600 0.3135 BFGS: 47 16:13:55 -9.225381 0.2321 BFGS: 48 16:13:55 -9.231756 0.1631 BFGS: 49 16:13:55 -9.238106 0.1628 BFGS: 50 16:13:55 -9.223646 0.5677 BFGS: 51 16:13:55 -9.239503 0.3698 BFGS: 52 16:13:55 -9.241790 0.1775 BFGS: 53 16:13:55 -9.245520 0.2016 BFGS: 54 16:13:55 -9.280246 0.4148 BFGS: 55 16:13:55 -9.332785 0.6222 BFGS: 56 16:13:55 -9.444217 1.5733 BFGS: 57 16:13:55 -9.364661 1.4990 BFGS: 58 16:13:55 -9.624283 0.9803 BFGS: 59 16:13:55 -9.921883 0.8432 BFGS: 60 16:13:55 -10.267943 0.9474 BFGS: 61 16:13:55 -10.618174 3.5916 BFGS: 62 16:13:55 -11.014866 4.3906 BFGS: 63 16:13:55 -11.597558 4.8225 BFGS: 64 16:13:55 -12.292764 3.2370 BFGS: 65 16:13:55 -12.712776 3.1962 BFGS: 66 16:13:55 -13.881008 3.7786 BFGS: 67 16:13:55 -15.556950 4.5612 BFGS: 68 16:13:55 -17.703030 5.3889 BFGS: 69 16:13:55 -20.645016 7.3805 BFGS: 70 16:13:55 -21.879310 4.2973 BFGS: 71 16:13:55 -22.542507 2.7187 BFGS: 72 16:13:55 -22.928105 2.1729 BFGS: 73 16:13:55 -24.063616 4.2254 BFGS: 74 16:13:55 -25.563619 3.5045 BFGS: 75 16:13:55 -26.356186 4.6905 BFGS: 76 16:13:55 -27.140178 4.7726 BFGS: 77 16:13:55 -27.890669 4.8021 BFGS: 78 16:13:55 -28.622563 4.5726 BFGS: 79 16:13:55 -29.315837 4.0423 BFGS: 80 16:13:55 -29.782777 4.0389 BFGS: 81 16:13:55 -30.177570 2.5280 BFGS: 82 16:13:55 -30.363069 5.3144 BFGS: 83 16:13:55 -30.557960 0.7436 BFGS: 84 16:13:55 -30.588985 1.3848 BFGS: 85 16:13:55 -30.595440 0.1232 BFGS: 86 16:13:55 -30.597029 0.2842 BFGS: 87 16:13:55 -30.602446 1.0523 BFGS: 88 16:13:55 -30.606286 0.8587 BFGS: 89 16:13:55 -30.616755 0.1076 BFGS: 90 16:13:55 -30.619860 0.8254 BFGS: 91 16:13:55 -30.626362 0.2812 BFGS: 92 16:13:55 -30.632805 0.1785 BFGS: 93 16:13:55 -30.646339 1.3379 BFGS: 94 16:13:55 -30.660471 5.2641 BFGS: 95 16:13:55 -30.714909 5.4505 BFGS: 96 16:13:55 -30.882152 4.7127 BFGS: 97 16:13:55 -31.096326 4.2345 BFGS: 98 16:13:55 -31.354127 1.8781 BFGS: 99 16:13:55 -31.596411 3.9356 BFGS: 100 16:13:55 -31.861316 3.9434 BFGS: 101 16:13:55 -32.138372 3.9752 BFGS: 102 16:13:55 -32.384592 3.2029 BFGS: 103 16:13:55 -32.606100 3.9095 BFGS: 104 16:13:56 -32.828533 3.6758 BFGS: 105 16:13:56 -33.027685 3.5582 BFGS: 106 16:13:56 -33.223154 4.1175 BFGS: 107 16:13:56 -33.413134 4.1496 BFGS: 108 16:13:56 -33.573580 4.0806 BFGS: 109 16:13:56 -33.737525 4.0714 BFGS: 110 16:13:56 -33.915664 3.5157 BFGS: 111 16:13:56 -34.044307 3.4412 BFGS: 112 16:13:56 -34.219678 2.9743 BFGS: 113 16:13:56 -34.353986 2.8267 BFGS: 114 16:13:56 -34.458707 1.5941 BFGS: 115 16:13:56 -34.635905 1.4602 BFGS: 116 16:13:56 -34.813639 1.3017 BFGS: 117 16:13:56 -34.992076 1.1464 BFGS: 118 16:13:56 -35.206218 1.5728 BFGS: 119 16:13:56 -35.391424 2.2161 BFGS: 120 16:13:56 -35.425294 1.2025 BFGS: 121 16:13:56 -35.459877 2.4671 BFGS: 122 16:13:56 -35.486756 3.6455 BFGS: 123 16:13:56 -35.516897 0.6395 BFGS: 124 16:13:56 -35.531000 0.7252 BFGS: 125 16:13:56 -35.551816 0.9086 BFGS: 126 16:13:56 -35.563660 0.9729 BFGS: 127 16:13:56 -35.578063 1.3910 BFGS: 128 16:13:56 -35.587191 1.3296 BFGS: 129 16:13:56 -35.590092 1.3802 BFGS: 130 16:13:56 -35.588807 1.8655 BFGS: 131 16:13:56 -35.594054 0.5996 BFGS: 132 16:13:56 -35.597057 0.2196 BFGS: 133 16:13:56 -35.597305 1.1832 BFGS: 134 16:13:56 -35.600473 0.9643 BFGS: 135 16:13:56 -35.602567 0.4749 BFGS: 136 16:13:56 -35.603439 1.4462 BFGS: 137 16:13:56 -35.598465 2.7332 BFGS: 138 16:13:56 -35.608011 1.2573 BFGS: 139 16:13:56 -35.610635 0.3765 BFGS: 140 16:13:56 -35.619325 0.6597 BFGS: 141 16:13:56 -35.620880 3.7581 BFGS: 142 16:13:56 -35.624484 1.5272 BFGS: 143 16:13:56 -35.626369 1.9371 BFGS: 144 16:13:56 -35.628580 0.6749 BFGS: 145 16:13:56 -35.630485 1.9993 BFGS: 146 16:13:56 -35.632887 0.8482 BFGS: 147 16:13:56 -35.634060 0.8348 BFGS: 148 16:13:56 -35.638553 0.8075 BFGS: 149 16:13:56 -35.637266 1.4267 BFGS: 150 16:13:56 -35.641307 1.4298 BFGS: 151 16:13:56 -35.607628 3.4063 BFGS: 152 16:13:56 -35.643265 1.4604 BFGS: 153 16:13:56 -35.645947 1.2607 BFGS: 154 16:13:56 -35.648210 1.0889 BFGS: 155 16:13:56 -35.649591 0.8422 BFGS: 156 16:13:56 -35.651544 1.3705 BFGS: 157 16:13:56 -35.657582 1.2038 BFGS: 158 16:13:56 -35.659123 2.0292 BFGS: 159 16:13:56 -35.661729 3.0142 BFGS: 160 16:13:56 -35.662017 1.2575 BFGS: 161 16:13:56 -35.664417 0.4011 BFGS: 162 16:13:57 -35.663840 1.0525 BFGS: 163 16:13:57 -35.665433 0.8468 BFGS: 164 16:13:57 -35.663051 1.2681 BFGS: 165 16:13:57 -35.666220 1.1682 BFGS: 166 16:13:57 -35.649181 1.9671 BFGS: 167 16:13:57 -35.665348 0.9932 BFGS: 168 16:13:57 -35.664635 1.2667 BFGS: 169 16:13:57 -35.667963 0.4750 BFGS: 170 16:13:57 -35.667536 1.2094 BFGS: 171 16:13:57 -35.668318 1.2077 BFGS: 172 16:13:57 -35.657673 1.4684 BFGS: 173 16:13:57 -35.665074 1.0271 BFGS: 174 16:13:57 -35.663620 1.2820 BFGS: 175 16:13:57 -35.668269 0.6575 BFGS: 176 16:13:57 -35.668625 0.5507 BFGS: 177 16:13:57 -35.668991 0.4091 BFGS: 178 16:13:57 -35.668723 1.2964 BFGS: 179 16:13:57 -35.669116 0.3116 BFGS: 180 16:13:57 -35.669160 0.6145 BFGS: 181 16:13:57 -35.669253 1.3767 BFGS: 182 16:13:57 -35.669476 0.1918 BFGS: 183 16:13:57 -35.669638 0.0781 BFGS: 184 16:13:57 -35.670324 0.6642 BFGS: 185 16:13:57 -35.670765 0.6324 BFGS: 186 16:13:57 -35.671243 0.6011 BFGS: 187 16:13:57 -35.672007 0.5969 BFGS: 188 16:13:57 -35.673188 0.6302 BFGS: 189 16:13:57 -35.674282 0.6878 BFGS: 190 16:13:57 -35.675214 1.6334 BFGS: 191 16:13:57 -35.675460 0.6516 BFGS: 192 16:13:57 -35.675650 0.6655 BFGS: 193 16:13:57 -35.675831 0.2453 BFGS: 194 16:13:57 -35.676061 0.7959 BFGS: 195 16:13:57 -35.676140 1.5532 BFGS: 196 16:13:57 -35.674535 1.2738 BFGS: 197 16:13:57 -35.676244 0.2704 BFGS: 198 16:13:57 -35.676424 0.7737 BFGS: 199 16:13:57 -35.675453 0.8861 BFGS: 200 16:13:57 -35.676301 0.7819 BFGS: 201 16:13:57 -35.675176 1.3324 BFGS: 202 16:13:57 -35.676216 0.3184 BFGS: 203 16:13:57 -35.675875 0.8459 BFGS: 204 16:13:57 -35.676532 0.2055 BFGS: 205 16:13:57 -35.676484 0.7841 BFGS: 206 16:13:57 -35.676589 0.1360 BFGS: 207 16:13:57 -35.676616 0.1322 BFGS: 208 16:13:57 -35.676584 1.5492 BFGS: 209 16:13:57 -35.676658 0.7886 BFGS: 210 16:13:57 -35.676658 0.2811 BFGS: 211 16:13:57 -35.676726 0.2588 BFGS: 212 16:13:57 -35.676585 0.8768 BFGS: 213 16:13:57 -35.676835 0.1898 BFGS: 214 16:13:57 -35.676863 0.1014 BFGS: 215 16:13:57 -35.676806 0.7891 BFGS: 216 16:13:57 -35.676887 0.7764 BFGS: 217 16:13:57 -35.675547 0.6584 BFGS: 218 16:13:57 -35.676360 0.5154 BFGS: 219 16:13:57 -35.675958 1.6072 BFGS: 220 16:13:57 -35.676704 0.4201 BFGS: 221 16:13:58 -35.676855 0.3497 BFGS: 222 16:13:58 -35.675838 1.6118 BFGS: 223 16:13:58 -35.676962 0.2634 BFGS: 224 16:13:58 -35.676991 0.7452 BFGS: 225 16:13:58 -35.676994 0.2457 BFGS: 226 16:13:58 -35.677014 0.2392 BFGS: 227 16:13:58 -35.676960 0.7374 BFGS: 228 16:13:58 -35.677150 0.7141 BFGS: 229 16:13:58 -35.676937 0.3728 BFGS: 230 16:13:58 -35.677160 0.3467 BFGS: 231 16:13:58 -35.676987 0.7278 BFGS: 232 16:13:58 -35.677355 0.2824 BFGS: 233 16:13:58 -35.677407 0.6682 BFGS: 234 16:13:58 -35.677477 0.2685 BFGS: 235 16:13:58 -35.677577 0.6168 BFGS: 236 16:13:58 -35.677603 0.3059 BFGS: 237 16:13:58 -35.677630 0.3258 BFGS: 238 16:13:58 -35.677673 0.3487 BFGS: 239 16:13:58 -35.677706 0.3729 BFGS: 240 16:13:58 -35.677774 0.4336 BFGS: 241 16:13:58 -35.677849 0.5002 BFGS: 242 16:13:58 -35.677935 0.5620 BFGS: 243 16:13:58 -35.678015 0.5901 BFGS: 244 16:13:58 -35.678073 0.5866 BFGS: 245 16:13:58 -35.678115 0.5818 BFGS: 246 16:13:58 -35.678160 0.5776 BFGS: 247 16:13:58 -35.678207 0.5659 BFGS: 248 16:13:58 -35.678254 0.5447 BFGS: 249 16:13:58 -35.678303 0.5171 BFGS: 250 16:13:58 -35.678353 0.4881 BFGS: 251 16:13:58 -35.678410 0.4611 BFGS: 252 16:13:58 -35.678483 0.4279 BFGS: 253 16:13:58 -35.678583 0.3309 BFGS: 254 16:13:58 -35.678637 0.5951 BFGS: 255 16:13:58 -35.676626 1.9418 BFGS: 256 16:13:58 -35.678694 0.4828 BFGS: 257 16:13:58 -35.678813 0.6166 BFGS: 258 16:13:58 -35.678901 0.4417 BFGS: 259 16:13:58 -35.678942 0.3951 BFGS: 260 16:13:58 -35.678935 0.6027 BFGS: 261 16:13:58 -35.679010 0.3912 BFGS: 262 16:13:58 -35.679055 0.3022 BFGS: 263 16:13:58 -35.679047 0.6139 BFGS: 264 16:13:58 -35.679080 0.2432 BFGS: 265 16:13:58 -35.679092 0.2688 BFGS: 266 16:13:58 -35.679116 0.2416 BFGS: 267 16:13:58 -35.679134 0.6930 BFGS: 268 16:13:58 -35.678818 0.5491 BFGS: 269 16:13:58 -35.679149 0.1731 BFGS: 270 16:13:58 -35.679156 0.7173 BFGS: 271 16:13:58 -35.679161 0.0851 BFGS: 272 16:13:58 -35.679163 0.6272 BFGS: 273 16:13:58 -35.679172 0.0960 BFGS: 274 16:13:58 -35.679182 0.0875 BFGS: 275 16:13:58 -35.679184 0.0869 BFGS: 276 16:13:58 -35.679185 0.0808 BFGS: 277 16:13:58 -35.679185 0.0792 BFGS: 278 16:13:58 -35.679187 0.0346 BFGS: 279 16:13:58 -35.679187 0.6015 BFGS: 280 16:13:59 -35.679180 0.0567 BFGS: 281 16:13:59 -35.679188 0.0531 BFGS: 282 16:13:59 -35.679188 0.0453 BFGS: 283 16:13:59 -35.679190 0.0572 BFGS: 284 16:13:59 -35.679189 1.4428 BFGS: 285 16:13:59 -35.679192 0.6215 BFGS: 286 16:13:59 -35.679197 0.6176 BFGS: 287 16:13:59 -35.679199 0.1264 BFGS: 288 16:13:59 -35.679204 0.1108 BFGS: 289 16:13:59 -35.679220 0.0684 BFGS: 290 16:13:59 -35.679238 0.0495 BFGS: 291 16:13:59 -35.679292 0.1649 BFGS: 292 16:13:59 -35.679378 0.2588 BFGS: 293 16:13:59 -35.679566 0.2062 BFGS: 294 16:13:59 -35.679776 0.2492 BFGS: 295 16:13:59 -35.679653 0.7286 BFGS: 296 16:13:59 -35.679860 0.2567 BFGS: 297 16:13:59 -35.679898 0.2757 BFGS: 298 16:13:59 -35.679906 0.1925 BFGS: 299 16:13:59 -35.679899 0.7096 BFGS: 300 16:13:59 -35.679909 0.1870 BFGS: 301 16:13:59 -35.679910 0.1835 BFGS: 302 16:13:59 -35.679912 0.1755 BFGS: 303 16:13:59 -35.679915 0.1459 BFGS: 304 16:13:59 -35.679916 0.1455 BFGS: 305 16:13:59 -35.679922 0.1630 BFGS: 306 16:13:59 -35.679931 0.7404 BFGS: 307 16:13:59 -35.679501 0.8494 BFGS: 308 16:13:59 -35.679914 0.2308 BFGS: 309 16:13:59 -35.679788 0.7062 BFGS: 310 16:13:59 -35.679973 0.1470 BFGS: 311 16:13:59 -35.679984 0.1360 BFGS: 312 16:13:59 -35.680025 0.0195 BFGS: 313 16:13:59 -35.680026 0.0375 BFGS: 314 16:13:59 -35.680027 0.0501 BFGS: 315 16:13:59 -35.680031 0.0756 BFGS: 316 16:13:59 -35.680037 0.1127 BFGS: 317 16:13:59 -35.680048 0.1598 BFGS: 318 16:13:59 -35.680064 0.2031 BFGS: 319 16:13:59 -35.680080 0.2234 BFGS: 320 16:13:59 -35.680092 0.2097 BFGS: 321 16:13:59 -35.680096 0.1922 BFGS: 322 16:13:59 -35.680098 0.1944 BFGS: 323 16:13:59 -35.680099 0.1886 BFGS: 324 16:13:59 -35.680099 0.1959 BFGS: 325 16:13:59 -35.680100 0.1958 BFGS: 326 16:13:59 -35.680100 0.1982 BFGS: 327 16:13:59 -35.680102 0.2007 BFGS: 328 16:13:59 -35.680106 0.2028 BFGS: 329 16:13:59 -35.680117 0.2017 BFGS: 330 16:13:59 -35.680141 0.1907 BFGS: 331 16:13:59 -35.680189 0.1495 BFGS: 332 16:13:59 -35.680250 0.0300 BFGS: 333 16:13:59 -35.680235 0.2770 BFGS: 334 16:13:59 -35.680320 0.0514 BFGS: 335 16:13:59 -35.680316 0.9306 BFGS: 336 16:13:59 -35.680321 0.1216 BFGS: 337 16:14:00 -35.680340 0.0276 BFGS: 338 16:14:00 -35.680348 0.0518 BFGS: 339 16:14:00 -35.680352 0.0548 BFGS: 340 16:14:00 -35.680357 0.0546 BFGS: 341 16:14:00 -35.680360 0.0376 BFGS: 342 16:14:00 -35.680362 0.0293 BFGS: 343 16:14:00 -35.680366 0.0434 BFGS: 344 16:14:00 -35.680373 0.0261 BFGS: 345 16:14:00 -35.680384 0.0722 BFGS: 346 16:14:00 -35.680383 0.0534 BFGS: 347 16:14:00 -35.680389 0.0502 BFGS: 348 16:14:00 -35.680391 0.0439 BFGS: 349 16:14:00 -35.680391 0.0405 BFGS: 350 16:14:00 -35.680395 0.0488 BFGS: 351 16:14:00 -35.680397 0.0442 BFGS: 352 16:14:00 -35.680401 0.0449 BFGS: 353 16:14:00 -35.680405 0.0265 BFGS: 354 16:14:00 -35.680412 0.0441 BFGS: 355 16:14:00 -35.680429 0.0339 BFGS: 356 16:14:00 -35.680436 0.0990 BFGS: 357 16:14:00 -35.680453 0.0409 BFGS: 358 16:14:00 -35.680497 0.0200 BFGS: 359 16:14:00 -35.680534 0.0502 BFGS: 360 16:14:00 -35.680568 0.1168 BFGS: 361 16:14:00 -35.680621 0.1482 BFGS: 362 16:14:00 -35.680709 0.1060 BFGS: 363 16:14:00 -35.680776 0.1574 BFGS: 364 16:14:00 -35.680887 0.1236 BFGS: 365 16:14:00 -35.680976 0.1561 BFGS: 366 16:14:00 -35.681107 0.1156 BFGS: 367 16:14:00 -35.681225 0.1282 BFGS: 368 16:14:00 -35.681402 0.0383 BFGS: 369 16:14:00 -35.681480 0.1198 BFGS: 370 16:14:00 -35.681597 0.1371 BFGS: 371 16:14:00 -35.681680 0.0980 BFGS: 372 16:14:00 -35.681691 0.1146 BFGS: 373 16:14:00 -35.681688 0.0583 BFGS: 374 16:14:00 -35.681710 0.0582 BFGS: 375 16:14:00 -35.681716 0.0643 BFGS: 376 16:14:00 -35.681730 0.0589 BFGS: 377 16:14:00 -35.681751 0.0677 BFGS: 378 16:14:00 -35.681763 0.0388 BFGS: 379 16:14:00 -35.681765 0.0385 BFGS: 380 16:14:00 -35.681765 0.0281 BFGS: 381 16:14:00 -35.681766 0.0267 BFGS: 382 16:14:00 -35.681766 0.0232 BFGS: 383 16:14:00 -35.681766 0.0226 BFGS: 384 16:14:00 -35.681766 0.0217 BFGS: 385 16:14:00 -35.681766 0.0211 BFGS: 386 16:14:00 -35.681766 0.0201 BFGS: 387 16:14:00 -35.681766 0.0189 BFGS: 388 16:14:00 -35.681767 0.0174 BFGS: 389 16:14:00 -35.681769 0.0159 BFGS: 390 16:14:00 -35.681773 0.0213 BFGS: 391 16:14:00 -35.681783 0.0289 BFGS: 392 16:14:00 -35.681800 0.0515 BFGS: 393 16:14:00 -35.681822 0.0648 BFGS: 394 16:14:00 -35.681851 0.0761 BFGS: 395 16:14:01 -35.681881 0.1617 BFGS: 396 16:14:01 -35.681902 0.0871 BFGS: 397 16:14:01 -35.681898 0.1557 BFGS: 398 16:14:01 -35.681919 0.0268 BFGS: 399 16:14:01 -35.681921 0.0251 BFGS: 400 16:14:01 -35.681922 0.0122 BFGS: 401 16:14:01 -35.681922 0.0100 BFGS: 402 16:14:01 -35.681924 0.0070 BFGS: 403 16:14:01 -35.681924 0.0052 BFGS: 404 16:14:01 -35.681925 0.0072 BFGS: 405 16:14:01 -35.681925 0.0019 BFGS: 406 16:14:01 -35.681925 0.0012 BFGS: 407 16:14:01 -35.681925 0.0007 BFGS: 408 16:14:01 -35.681925 0.0002 BFGS: 409 16:14:01 -35.681925 0.0000 BFGS: 410 16:14:01 -35.681925 0.0000 BFGS: 411 16:14:01 -35.681925 0.0000 BFGS: 412 16:14:01 -35.681925 0.0000 BFGS: 413 16:14:01 -35.681925 0.0000 BFGS: 414 16:14:01 -35.681925 0.0000 BFGS: 415 16:14:01 -35.681925 0.0000 BFGS: 416 16:14:01 -35.681925 0.0000 Minimization converged after 416 steps. Maximum force component: 4.817452333393364e-09 eV/Angstrom Maximum stress component: 1.6679766647388791e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[1.00733484e-01 0.00000000e+00 2.95719353e-01] [8.99266516e-01 3.48492020e-31 7.04280647e-01] [6.00733484e-01 5.00000000e-01 2.95719353e-01] [3.99266516e-01 5.00000000e-01 7.04280647e-01] [1.51200552e-01 2.49219562e-33 6.72964040e-01] [8.48799448e-01 0.00000000e+00 3.27035960e-01] [6.51200552e-01 5.00000000e-01 6.72964040e-01] [3.48799448e-01 5.00000000e-01 3.27035960e-01] [4.56235711e-01 8.58775866e-01 1.70476354e-01] [5.43764289e-01 8.58775866e-01 8.29523646e-01] [9.56235711e-01 3.58775866e-01 1.70476354e-01] [4.37642889e-02 3.58775866e-01 8.29523646e-01] [5.43764289e-01 1.41224134e-01 8.29523646e-01] [4.56235711e-01 1.41224134e-01 1.70476354e-01] [4.37642889e-02 6.41224134e-01 8.29523646e-01] [9.56235711e-01 6.41224134e-01 1.70476354e-01]] cellpar = Cell([[8.157070333652149, -2.6285676161973625e-17, -1.396569946664905], [8.474330116949385e-18, 7.418730431634428, 4.6636229888663444e-17], [0.2945365912140899, 2.9084777402570784e-17, 5.546223047942154]]) forces = [[ 2.25297365e-09 -3.10426766e-26 -4.81745233e-09] [-2.25297365e-09 3.10426766e-26 4.81745233e-09] [ 2.25297365e-09 -3.10428595e-26 -4.81745233e-09] [-2.25297365e-09 3.10428595e-26 4.81745233e-09] [ 3.67539596e-09 2.91986916e-27 2.12181965e-09] [-3.67539596e-09 -2.91986916e-27 -2.12181965e-09] [ 3.67539596e-09 2.91968627e-27 2.12181965e-09] [-3.67539596e-09 -2.91968627e-27 -2.12181965e-09] [-6.80588818e-10 -3.05970234e-09 2.87809298e-09] [ 6.80588818e-10 -3.05970234e-09 -2.87809298e-09] [-6.80588818e-10 -3.05970234e-09 2.87809298e-09] [ 6.80588818e-10 -3.05970234e-09 -2.87809298e-09] [ 6.80588818e-10 3.05970234e-09 -2.87809298e-09] [-6.80588818e-10 3.05970234e-09 2.87809298e-09] [ 6.80588818e-10 3.05970234e-09 -2.87809298e-09] [-6.80588818e-10 3.05970234e-09 2.87809298e-09]] stress = [-7.83315940e-11 -8.86801055e-11 -1.66797666e-10 -6.59473814e-29 3.31689710e-11 1.21371161e-29] energy per atom = -2.2301203161531813 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0