element(s): ['O'] AFLOW prototype label: A_mC4_12_i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.1332', '0.61429596', '0.89643253', '135.4539', '0.097219577', '0.15969399'] Parameter values for parameter set 1: ['4.8144', '0.81652958', '0.98066218', '141.8659', '0.18473196', '0.088770687'] model name: Sim_LAMMPS_ReaxFF_KeithFantauzziJacob_2010_AuO__SM_974345878378_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.09721958 0. 0.15969399]] spacegroup = 12 cell = [[6.1332, 0, 0], [0, 3.7676, 0], [-3.9183491069823, 0, 3.8567530742597]] ========================================= Step Time Energy fmax BFGS: 0 16:21:05 -10.868582 1.0298 BFGS: 1 16:21:05 -10.841268 2.2464 BFGS: 2 16:21:05 -10.892003 0.4806 BFGS: 3 16:21:05 -10.903743 0.4698 BFGS: 4 16:21:05 -10.957671 0.7583 BFGS: 5 16:21:05 -11.004243 0.9312 BFGS: 6 16:21:05 -11.046547 1.0572 BFGS: 7 16:21:05 -11.085092 1.0753 BFGS: 8 16:21:06 -11.119765 1.0244 BFGS: 9 16:21:06 -11.150402 0.9332 BFGS: 10 16:21:06 -11.176989 0.8233 BFGS: 11 16:21:06 -11.199703 0.7099 BFGS: 12 16:21:06 -11.218864 0.6027 BFGS: 13 16:21:06 -11.234856 0.5066 BFGS: 14 16:21:06 -11.248071 0.4234 BFGS: 15 16:21:06 -11.258876 0.3526 BFGS: 16 16:21:06 -11.267596 0.2928 BFGS: 17 16:21:06 -11.274513 0.2420 BFGS: 18 16:21:06 -11.279872 0.1981 BFGS: 19 16:21:06 -11.283886 0.1590 BFGS: 20 16:21:06 -11.286737 0.1229 BFGS: 21 16:21:06 -11.288585 0.0876 BFGS: 22 16:21:06 -11.289571 0.0501 BFGS: 23 16:21:06 -11.289814 0.0146 BFGS: 24 16:21:06 -11.289821 0.0033 BFGS: 25 16:21:06 -11.289822 0.0032 BFGS: 26 16:21:06 -11.289823 0.0049 BFGS: 27 16:21:06 -11.289826 0.0113 BFGS: 28 16:21:06 -11.289834 0.0216 BFGS: 29 16:21:06 -11.289854 0.0375 BFGS: 30 16:21:06 -11.289897 0.0607 BFGS: 31 16:21:06 -11.289972 0.0881 BFGS: 32 16:21:06 -11.290086 0.1007 BFGS: 33 16:21:06 -11.290252 0.0614 BFGS: 34 16:21:06 -11.290304 0.0013 BFGS: 35 16:21:06 -11.290314 0.0156 BFGS: 36 16:21:06 -11.290317 0.0042 BFGS: 37 16:21:06 -11.290318 0.0013 BFGS: 38 16:21:06 -11.290318 0.0015 BFGS: 39 16:21:06 -11.290319 0.0026 BFGS: 40 16:21:06 -11.290319 0.0051 BFGS: 41 16:21:06 -11.290320 0.0094 BFGS: 42 16:21:06 -11.290324 0.0154 BFGS: 43 16:21:06 -11.290330 0.0231 BFGS: 44 16:21:06 -11.290344 0.0287 BFGS: 45 16:21:06 -11.290365 0.0087 BFGS: 46 16:21:06 -11.290367 0.0012 BFGS: 47 16:21:06 -11.290368 0.0033 BFGS: 48 16:21:06 -11.290368 0.0015 BFGS: 49 16:21:06 -11.290368 0.0009 BFGS: 50 16:21:06 -11.290368 0.0019 BFGS: 51 16:21:06 -11.290368 0.0039 BFGS: 52 16:21:06 -11.290369 0.0067 BFGS: 53 16:21:06 -11.290370 0.0111 BFGS: 54 16:21:06 -11.290372 0.0169 BFGS: 55 16:21:06 -11.290376 0.0218 BFGS: 56 16:21:06 -11.290381 0.0204 BFGS: 57 16:21:06 -11.290386 0.0141 BFGS: 58 16:21:06 -11.290391 0.0108 BFGS: 59 16:21:06 -11.290393 0.0095 BFGS: 60 16:21:06 -11.290390 0.0268 BFGS: 61 16:21:06 -11.290395 0.0035 BFGS: 62 16:21:06 -11.290395 0.0010 BFGS: 63 16:21:06 -11.290396 0.0050 BFGS: 64 16:21:06 -11.290396 0.0009 BFGS: 65 16:21:06 -11.290396 0.0007 BFGS: 66 16:21:06 -11.290396 0.0003 BFGS: 67 16:21:06 -11.290396 0.0003 BFGS: 68 16:21:06 -11.290396 0.0009 BFGS: 69 16:21:06 -11.290396 0.0017 BFGS: 70 16:21:06 -11.290396 0.0027 BFGS: 71 16:21:06 -11.290396 0.0037 BFGS: 72 16:21:06 -11.290397 0.0046 BFGS: 73 16:21:06 -11.290397 0.0052 BFGS: 74 16:21:06 -11.290398 0.0043 BFGS: 75 16:21:06 -11.290398 0.0004 BFGS: 76 16:21:06 -11.290398 0.0001 BFGS: 77 16:21:06 -11.290398 0.0001 BFGS: 78 16:21:06 -11.290398 0.0000 BFGS: 79 16:21:06 -11.290398 0.0000 BFGS: 80 16:21:06 -11.290398 0.0000 BFGS: 81 16:21:06 -11.290398 0.0000 Minimization converged after 81 steps. Maximum force component: 3.878055342214048e-09 eV/Angstrom Maximum stress component: 6.928084360292929e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[0.08921247 0. 0.1338187 ] [0.91078753 0. 0.8661813 ] [0.58921247 0.5 0.1338187 ] [0.41078753 0.5 0.8661813 ]] cellpar = Cell([[7.864845849809134, -1.0062233407739357e-17, -0.17410455715568282], [-7.458770473237828e-18, 4.54188334445309, 3.131292780577463e-17], [-5.140339675415701, 3.7626885620311665e-17, 4.7639714026985365]]) forces = [[ 4.16304124e-12 -2.58994205e-26 -3.87805534e-09] [-4.16304124e-12 2.58994205e-26 3.87805534e-09] [ 4.16304124e-12 -2.58994205e-26 -3.87805534e-09] [-4.16304124e-12 2.58994205e-26 3.87805534e-09]] stress = [-2.73007175e-12 5.28878681e-12 6.92808436e-11 -1.04422212e-29 6.27502724e-12 -8.68728735e-30] energy per atom = -2.7139570188649653 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.18473196 0. 0.08877069]] spacegroup = 12 cell = [[4.8144, 0, 0], [0, 3.9311, 0], [-3.7136218422721, 0, 2.9154221825663]] ========================================= Step Time Energy fmax BFGS: 0 16:21:07 -8.046737 2.1328 BFGS: 1 16:21:07 -8.144281 2.2322 BFGS: 2 16:21:07 -8.388207 2.2487 BFGS: 3 16:21:07 -8.627758 2.0985 BFGS: 4 16:21:07 -8.855192 1.9374 BFGS: 5 16:21:07 -9.065273 1.7529 BFGS: 6 16:21:07 -9.264550 1.6111 BFGS: 7 16:21:07 -9.459339 1.4746 BFGS: 8 16:21:08 -9.635363 1.3108 BFGS: 9 16:21:08 -9.795837 1.1515 BFGS: 10 16:21:08 -9.941832 1.0060 BFGS: 11 16:21:08 -10.074553 0.8737 BFGS: 12 16:21:08 -10.195119 0.7892 BFGS: 13 16:21:08 -10.304561 0.7166 BFGS: 14 16:21:08 -10.403829 0.6503 BFGS: 15 16:21:08 -10.493796 0.5896 BFGS: 16 16:21:08 -10.575265 0.5342 BFGS: 17 16:21:08 -10.648972 0.4836 BFGS: 18 16:21:08 -10.715593 0.4374 BFGS: 19 16:21:08 -10.775719 0.3953 BFGS: 20 16:21:08 -10.829923 0.3569 BFGS: 21 16:21:08 -10.878742 0.3219 BFGS: 22 16:21:08 -10.922666 0.2946 BFGS: 23 16:21:08 -10.962140 0.2758 BFGS: 24 16:21:08 -10.997565 0.2577 BFGS: 25 16:21:08 -11.029311 0.2404 BFGS: 26 16:21:08 -11.057711 0.2237 BFGS: 27 16:21:08 -11.083071 0.2078 BFGS: 28 16:21:08 -11.105670 0.1926 BFGS: 29 16:21:08 -11.125762 0.1781 BFGS: 30 16:21:08 -11.143579 0.1643 BFGS: 31 16:21:08 -11.159326 0.1512 BFGS: 32 16:21:08 -11.173202 0.1387 BFGS: 33 16:21:08 -11.185384 0.1269 BFGS: 34 16:21:08 -11.196037 0.1157 BFGS: 35 16:21:08 -11.205309 0.1057 BFGS: 36 16:21:08 -11.213338 0.1042 BFGS: 37 16:21:08 -11.220246 0.1015 BFGS: 38 16:21:08 -11.226149 0.0978 BFGS: 39 16:21:08 -11.231147 0.0931 BFGS: 40 16:21:08 -11.235337 0.0875 BFGS: 41 16:21:08 -11.238802 0.0811 BFGS: 42 16:21:08 -11.241620 0.0739 BFGS: 43 16:21:08 -11.243863 0.0659 BFGS: 44 16:21:08 -11.245594 0.0571 BFGS: 45 16:21:08 -11.246872 0.0473 BFGS: 46 16:21:08 -11.247748 0.0364 BFGS: 47 16:21:08 -11.248272 0.0237 BFGS: 48 16:21:08 -11.248486 0.0099 BFGS: 49 16:21:08 -11.248498 0.0101 BFGS: 50 16:21:08 -11.248500 0.0102 BFGS: 51 16:21:08 -11.248510 0.0103 BFGS: 52 16:21:08 -11.248532 0.0104 BFGS: 53 16:21:08 -11.248612 0.0107 BFGS: 54 16:21:08 -11.248830 0.0179 BFGS: 55 16:21:08 -11.249219 0.0113 BFGS: 56 16:21:08 -11.249741 0.0357 BFGS: 57 16:21:08 -11.250296 0.0830 BFGS: 58 16:21:08 -11.250832 0.1264 BFGS: 59 16:21:08 -11.251365 0.1634 BFGS: 60 16:21:08 -11.251904 0.1937 BFGS: 61 16:21:08 -11.252454 0.2170 BFGS: 62 16:21:08 -11.253013 0.2332 BFGS: 63 16:21:08 -11.253580 0.2426 BFGS: 64 16:21:08 -11.254146 0.2453 BFGS: 65 16:21:08 -11.254705 0.2420 BFGS: 66 16:21:08 -11.255244 0.2337 BFGS: 67 16:21:08 -11.255755 0.2212 BFGS: 68 16:21:08 -11.256225 0.2054 BFGS: 69 16:21:08 -11.256647 0.1867 BFGS: 70 16:21:08 -11.257012 0.1654 BFGS: 71 16:21:08 -11.257317 0.1416 BFGS: 72 16:21:08 -11.257559 0.1154 BFGS: 73 16:21:08 -11.257739 0.0867 BFGS: 74 16:21:08 -11.257867 0.0562 BFGS: 75 16:21:08 -11.257968 0.0294 BFGS: 76 16:21:08 -11.258081 0.0294 BFGS: 77 16:21:08 -11.258271 0.0446 BFGS: 78 16:21:08 -11.258486 0.0507 BFGS: 79 16:21:08 -11.258732 0.0465 BFGS: 80 16:21:08 -11.259016 0.0350 BFGS: 81 16:21:08 -11.259357 0.0214 BFGS: 82 16:21:08 -11.259795 0.0343 BFGS: 83 16:21:08 -11.260421 0.0850 BFGS: 84 16:21:08 -11.261563 0.2335 BFGS: 85 16:21:08 -11.262615 0.1183 BFGS: 86 16:21:08 -11.264301 0.2878 BFGS: 87 16:21:08 -11.265616 0.2572 BFGS: 88 16:21:08 -11.266922 0.2205 BFGS: 89 16:21:08 -11.268227 0.2096 BFGS: 90 16:21:08 -11.269516 0.1768 BFGS: 91 16:21:08 -11.270798 0.1940 BFGS: 92 16:21:08 -11.272023 0.1374 BFGS: 93 16:21:08 -11.273225 0.1665 BFGS: 94 16:21:08 -11.274344 0.1307 BFGS: 95 16:21:08 -11.275385 0.1419 BFGS: 96 16:21:08 -11.276305 0.1160 BFGS: 97 16:21:08 -11.277082 0.1280 BFGS: 98 16:21:08 -11.277676 0.0942 BFGS: 99 16:21:08 -11.278059 0.1340 BFGS: 100 16:21:08 -11.278201 0.0249 BFGS: 101 16:21:08 -11.278281 0.1376 BFGS: 102 16:21:08 -11.278409 0.1496 BFGS: 103 16:21:08 -11.279262 0.1957 BFGS: 104 16:21:08 -11.279808 0.1363 BFGS: 105 16:21:08 -11.280150 0.1817 BFGS: 106 16:21:08 -11.280289 0.1475 BFGS: 107 16:21:08 -11.280675 0.1406 BFGS: 108 16:21:08 -11.280904 0.0412 BFGS: 109 16:21:08 -11.281074 0.0270 BFGS: 110 16:21:08 -11.281187 0.1247 BFGS: 111 16:21:08 -11.281282 0.0525 BFGS: 112 16:21:08 -11.281417 0.0560 BFGS: 113 16:21:08 -11.281516 0.0331 BFGS: 114 16:21:08 -11.281569 0.0507 BFGS: 115 16:21:08 -11.281591 0.0819 BFGS: 116 16:21:08 -11.281619 0.0888 BFGS: 117 16:21:08 -11.281656 0.0271 BFGS: 118 16:21:08 -11.281675 0.0071 BFGS: 119 16:21:08 -11.281630 0.1198 BFGS: 120 16:21:08 -11.281687 0.0053 BFGS: 121 16:21:08 -11.281694 0.0070 BFGS: 122 16:21:08 -11.281667 0.1063 BFGS: 123 16:21:08 -11.281708 0.0087 BFGS: 124 16:21:08 -11.281715 0.0118 BFGS: 125 16:21:09 -11.281703 0.0950 BFGS: 126 16:21:09 -11.281733 0.0096 BFGS: 127 16:21:09 -11.281742 0.0113 BFGS: 128 16:21:09 -11.281743 0.0861 BFGS: 129 16:21:09 -11.281767 0.0069 BFGS: 130 16:21:09 -11.281780 0.0083 BFGS: 131 16:21:09 -11.281792 0.0817 BFGS: 132 16:21:09 -11.281817 0.0059 BFGS: 133 16:21:09 -11.281838 0.0060 BFGS: 134 16:21:09 -11.281863 0.0814 BFGS: 135 16:21:09 -11.281899 0.0089 BFGS: 136 16:21:09 -11.281951 0.0089 BFGS: 137 16:21:09 -11.281983 0.0959 BFGS: 138 16:21:09 -11.282051 0.0191 BFGS: 139 16:21:09 -11.282161 0.0429 BFGS: 140 16:21:09 -11.282195 0.1281 BFGS: 141 16:21:09 -11.282332 0.0284 BFGS: 142 16:21:09 -11.282469 0.0516 BFGS: 143 16:21:09 -11.282545 0.1176 BFGS: 144 16:21:09 -11.282720 0.0513 BFGS: 145 16:21:09 -11.282816 0.1015 BFGS: 146 16:21:09 -11.283008 0.0527 BFGS: 147 16:21:09 -11.283125 0.0486 BFGS: 148 16:21:09 -11.283148 0.1138 BFGS: 149 16:21:09 -11.283288 0.0294 BFGS: 150 16:21:09 -11.283243 0.0979 BFGS: 151 16:21:09 -11.283302 0.0071 BFGS: 152 16:21:09 -11.283305 0.0058 BFGS: 153 16:21:09 -11.283307 0.0154 BFGS: 154 16:21:09 -11.283308 0.0140 BFGS: 155 16:21:09 -11.283313 0.0047 BFGS: 156 16:21:09 -11.283313 0.0052 BFGS: 157 16:21:09 -11.283314 0.0066 BFGS: 158 16:21:09 -11.283315 0.0085 BFGS: 159 16:21:09 -11.283319 0.0121 BFGS: 160 16:21:09 -11.283329 0.0163 BFGS: 161 16:21:09 -11.283354 0.0224 BFGS: 162 16:21:09 -11.283414 0.0209 BFGS: 163 16:21:09 -11.283497 0.0526 BFGS: 164 16:21:09 -11.283560 0.0070 BFGS: 165 16:21:09 -11.283646 0.0172 BFGS: 166 16:21:09 -11.283770 0.0201 BFGS: 167 16:21:09 -11.283919 0.0160 BFGS: 168 16:21:09 -11.284084 0.0101 BFGS: 169 16:21:09 -11.284259 0.0069 BFGS: 170 16:21:09 -11.284441 0.0103 BFGS: 171 16:21:09 -11.284628 0.0169 BFGS: 172 16:21:09 -11.284817 0.0248 BFGS: 173 16:21:09 -11.285007 0.0330 BFGS: 174 16:21:09 -11.285195 0.0425 BFGS: 175 16:21:09 -11.285377 0.0501 BFGS: 176 16:21:09 -11.285532 0.0655 BFGS: 177 16:21:09 -11.285644 0.0498 BFGS: 178 16:21:09 -11.285743 0.1140 BFGS: 179 16:21:09 -11.285819 0.0867 BFGS: 180 16:21:09 -11.285902 0.0692 BFGS: 181 16:21:09 -11.286020 0.0378 BFGS: 182 16:21:09 -11.286200 0.0266 BFGS: 183 16:21:09 -11.286328 0.0697 BFGS: 184 16:21:09 -11.286446 0.0844 BFGS: 185 16:21:09 -11.286570 0.0746 BFGS: 186 16:21:09 -11.286672 0.0426 BFGS: 187 16:21:09 -11.286707 0.0096 BFGS: 188 16:21:09 -11.286713 0.0164 BFGS: 189 16:21:09 -11.286721 0.0050 BFGS: 190 16:21:09 -11.286722 0.0057 BFGS: 191 16:21:09 -11.286723 0.0020 BFGS: 192 16:21:09 -11.286723 0.0022 BFGS: 193 16:21:09 -11.286723 0.0023 BFGS: 194 16:21:09 -11.286723 0.0027 BFGS: 195 16:21:09 -11.286723 0.0033 BFGS: 196 16:21:09 -11.286724 0.0044 BFGS: 197 16:21:09 -11.286725 0.0059 BFGS: 198 16:21:09 -11.286729 0.0064 BFGS: 199 16:21:09 -11.286740 0.0177 BFGS: 200 16:21:09 -11.286760 0.0157 BFGS: 201 16:21:09 -11.286811 0.0573 BFGS: 202 16:21:09 -11.286837 0.0080 BFGS: 203 16:21:09 -11.286869 0.0387 BFGS: 204 16:21:09 -11.286886 0.0112 BFGS: 205 16:21:09 -11.286895 0.0281 BFGS: 206 16:21:09 -11.286903 0.0372 BFGS: 207 16:21:09 -11.286922 0.0439 BFGS: 208 16:21:09 -11.286963 0.0460 BFGS: 209 16:21:09 -11.287027 0.0167 BFGS: 210 16:21:09 -11.286870 0.1864 BFGS: 211 16:21:09 -11.287065 0.0115 BFGS: 212 16:21:09 -11.287086 0.0022 BFGS: 213 16:21:09 -11.287033 0.1397 BFGS: 214 16:21:09 -11.287108 0.0079 BFGS: 215 16:21:09 -11.287122 0.0177 BFGS: 216 16:21:09 -11.286970 0.1852 BFGS: 217 16:21:09 -11.287137 0.0201 BFGS: 218 16:21:09 -11.287148 0.0236 BFGS: 219 16:21:09 -11.287033 0.1747 BFGS: 220 16:21:09 -11.287169 0.0218 BFGS: 221 16:21:09 -11.287182 0.0242 BFGS: 222 16:21:09 -11.287095 0.1631 BFGS: 223 16:21:09 -11.287206 0.0212 BFGS: 224 16:21:09 -11.287221 0.0238 BFGS: 225 16:21:09 -11.287140 0.1596 BFGS: 226 16:21:09 -11.287246 0.0204 BFGS: 227 16:21:09 -11.287261 0.0229 BFGS: 228 16:21:09 -11.287181 0.1587 BFGS: 229 16:21:09 -11.287286 0.0190 BFGS: 230 16:21:09 -11.287302 0.0215 BFGS: 231 16:21:09 -11.287219 0.1591 BFGS: 232 16:21:09 -11.287327 0.0173 BFGS: 233 16:21:09 -11.287342 0.0199 BFGS: 234 16:21:09 -11.287255 0.1603 BFGS: 235 16:21:09 -11.287366 0.0158 BFGS: 236 16:21:09 -11.287381 0.0185 BFGS: 237 16:21:09 -11.287289 0.1618 BFGS: 238 16:21:09 -11.287404 0.0149 BFGS: 239 16:21:09 -11.287419 0.0177 BFGS: 240 16:21:09 -11.287321 0.1633 BFGS: 241 16:21:09 -11.287440 0.0144 BFGS: 242 16:21:09 -11.287454 0.0172 BFGS: 243 16:21:09 -11.287351 0.1647 BFGS: 244 16:21:09 -11.287475 0.0142 BFGS: 245 16:21:09 -11.287488 0.0168 BFGS: 246 16:21:09 -11.287380 0.1658 BFGS: 247 16:21:09 -11.287507 0.0139 BFGS: 248 16:21:09 -11.287520 0.0164 BFGS: 249 16:21:09 -11.287407 0.1667 BFGS: 250 16:21:09 -11.287538 0.0136 BFGS: 251 16:21:09 -11.287550 0.0160 BFGS: 252 16:21:09 -11.287433 0.1674 BFGS: 253 16:21:09 -11.287566 0.0133 BFGS: 254 16:21:09 -11.287578 0.0154 BFGS: 255 16:21:09 -11.287457 0.1681 BFGS: 256 16:21:09 -11.287593 0.0129 BFGS: 257 16:21:09 -11.287604 0.0149 BFGS: 258 16:21:09 -11.287479 0.1687 BFGS: 259 16:21:09 -11.287618 0.0124 BFGS: 260 16:21:10 -11.287628 0.0143 BFGS: 261 16:21:10 -11.287499 0.1693 BFGS: 262 16:21:10 -11.287642 0.0119 BFGS: 263 16:21:10 -11.287651 0.0137 BFGS: 264 16:21:10 -11.287518 0.1698 BFGS: 265 16:21:10 -11.287663 0.0114 BFGS: 266 16:21:10 -11.287672 0.0130 BFGS: 267 16:21:10 -11.287535 0.1702 BFGS: 268 16:21:10 -11.287683 0.0110 BFGS: 269 16:21:10 -11.287691 0.0124 BFGS: 270 16:21:10 -11.287551 0.1706 BFGS: 271 16:21:10 -11.287702 0.0105 BFGS: 272 16:21:10 -11.287709 0.0118 BFGS: 273 16:21:10 -11.287565 0.1710 BFGS: 274 16:21:10 -11.287719 0.0100 BFGS: 275 16:21:10 -11.287725 0.0112 BFGS: 276 16:21:10 -11.287578 0.1712 BFGS: 277 16:21:10 -11.287734 0.0095 BFGS: 278 16:21:10 -11.287740 0.0106 BFGS: 279 16:21:10 -11.287590 0.1714 BFGS: 280 16:21:10 -11.287748 0.0090 BFGS: 281 16:21:10 -11.287754 0.0101 BFGS: 282 16:21:10 -11.287601 0.1715 BFGS: 283 16:21:10 -11.287761 0.0086 BFGS: 284 16:21:10 -11.287766 0.0095 BFGS: 285 16:21:10 -11.287611 0.1716 BFGS: 286 16:21:10 -11.287772 0.0081 BFGS: 287 16:21:10 -11.287777 0.0089 BFGS: 288 16:21:10 -11.287620 0.1716 BFGS: 289 16:21:10 -11.287783 0.0077 BFGS: 290 16:21:10 -11.287788 0.0084 BFGS: 291 16:21:10 -11.287628 0.1715 BFGS: 292 16:21:10 -11.287793 0.0072 BFGS: 293 16:21:10 -11.287797 0.0079 BFGS: 294 16:21:10 -11.287635 0.1714 BFGS: 295 16:21:10 -11.287801 0.0068 BFGS: 296 16:21:10 -11.287805 0.0074 BFGS: 297 16:21:10 -11.287642 0.1713 BFGS: 298 16:21:10 -11.287809 0.0064 BFGS: 299 16:21:10 -11.287812 0.0069 BFGS: 300 16:21:10 -11.287652 0.1692 BFGS: 301 16:21:10 -11.287816 0.0060 BFGS: 302 16:21:10 -11.287819 0.0065 BFGS: 303 16:21:10 -11.287672 0.1620 BFGS: 304 16:21:10 -11.287823 0.0057 BFGS: 305 16:21:10 -11.287826 0.0063 BFGS: 306 16:21:10 -11.287704 0.1487 BFGS: 307 16:21:10 -11.287829 0.0058 BFGS: 308 16:21:10 -11.287831 0.0066 BFGS: 309 16:21:10 -11.287752 0.1242 BFGS: 310 16:21:10 -11.287835 0.0066 BFGS: 311 16:21:10 -11.287837 0.0079 BFGS: 312 16:21:10 -11.287806 0.0866 BFGS: 313 16:21:10 -11.287841 0.0091 BFGS: 314 16:21:10 -11.287843 0.0113 BFGS: 315 16:21:10 -11.287841 0.0472 BFGS: 316 16:21:10 -11.287847 0.0152 BFGS: 317 16:21:10 -11.287848 0.0171 BFGS: 318 16:21:10 -11.287851 0.0297 BFGS: 319 16:21:10 -11.287854 0.0203 BFGS: 320 16:21:10 -11.287859 0.0047 BFGS: 321 16:21:10 -11.287864 0.0055 BFGS: 322 16:21:10 -11.287859 0.0427 BFGS: 323 16:21:10 -11.287867 0.0004 BFGS: 324 16:21:10 -11.287869 0.0011 BFGS: 325 16:21:10 -11.287838 0.0738 BFGS: 326 16:21:10 -11.287870 0.0014 BFGS: 327 16:21:10 -11.287870 0.0014 BFGS: 328 16:21:10 -11.287790 0.1124 BFGS: 329 16:21:10 -11.287871 0.0022 BFGS: 330 16:21:10 -11.287871 0.0023 BFGS: 331 16:21:10 -11.287758 0.1319 BFGS: 332 16:21:10 -11.287871 0.0025 BFGS: 333 16:21:10 -11.287871 0.0025 BFGS: 334 16:21:10 -11.287755 0.1336 BFGS: 335 16:21:10 -11.287872 0.0025 BFGS: 336 16:21:10 -11.287872 0.0023 BFGS: 337 16:21:10 -11.287786 0.1143 BFGS: 338 16:21:10 -11.287872 0.0023 BFGS: 339 16:21:10 -11.287872 0.0021 BFGS: 340 16:21:10 -11.287828 0.0830 BFGS: 341 16:21:10 -11.287873 0.0021 BFGS: 342 16:21:10 -11.287873 0.0018 BFGS: 343 16:21:10 -11.287854 0.0552 BFGS: 344 16:21:10 -11.287873 0.0017 BFGS: 345 16:21:10 -11.287873 0.0013 BFGS: 346 16:21:10 -11.287869 0.0290 BFGS: 347 16:21:10 -11.287874 0.0007 BFGS: 348 16:21:10 -11.287874 0.0001 BFGS: 349 16:21:10 -11.287874 0.0099 BFGS: 350 16:21:10 -11.287874 0.0016 BFGS: 351 16:21:10 -11.287874 0.0023 BFGS: 352 16:21:10 -11.287874 0.0036 BFGS: 353 16:21:10 -11.287874 0.0029 BFGS: 354 16:21:10 -11.287874 0.0002 BFGS: 355 16:21:10 -11.287874 0.0002 BFGS: 356 16:21:10 -11.287874 0.0000 BFGS: 357 16:21:10 -11.287874 0.0000 BFGS: 358 16:21:10 -11.287874 0.0000 Minimization converged after 358 steps. Maximum force component: 4.165329823440109e-09 eV/Angstrom Maximum stress component: 6.513144537193514e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[9.99999998e-01 8.83784722e-33 8.86280005e-01] [1.57642921e-09 0.00000000e+00 1.13719995e-01] [4.99999998e-01 5.00000000e-01 8.86280005e-01] [5.00000002e-01 5.00000000e-01 1.13719995e-01]] cellpar = Cell([[7.033610545996504, -1.2141867604428416e-17, 0.9796916473003753], [-2.0757321467822817e-17, 6.755471865226362, -4.0269455547634924e-17], [-4.655126167092392, -1.3641275647464614e-17, 2.8734998087237735]]) forces = [[-4.16532982e-09 -1.38196776e-26 2.83333597e-09] [ 4.16532982e-09 1.38196776e-26 -2.83333597e-09] [-4.16532982e-09 -1.38196776e-26 2.83333597e-09] [ 4.16532982e-09 1.38196776e-26 -2.83333597e-09]] stress = [ 6.51314454e-11 5.08232810e-12 2.70448606e-11 2.50527529e-27 -3.18706993e-11 -2.88859730e-27] energy per atom = -2.71332602143995 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC4_12_i, while relaxed is A_hR2_166_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC4_12_i, while relaxed is A_oI4_71_e. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.