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_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== 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 16:21:04 -10.868582 1.0298 BFGS: 1 16:21:04 -10.841268 2.2464 BFGS: 2 16:21:04 -10.892003 0.4806 BFGS: 3 16:21:04 -10.903743 0.4698 BFGS: 4 16:21:04 -10.957671 0.7583 BFGS: 5 16:21:04 -11.004243 0.9312 BFGS: 6 16:21:04 -11.046547 1.0572 BFGS: 7 16:21:04 -11.085092 1.0753 BFGS: 8 16:21:04 -11.119765 1.0244 BFGS: 9 16:21:04 -11.150402 0.9332 BFGS: 10 16:21:04 -11.176989 0.8233 BFGS: 11 16:21:04 -11.199703 0.7099 BFGS: 12 16:21:04 -11.218864 0.6027 BFGS: 13 16:21:04 -11.234856 0.5066 BFGS: 14 16:21:04 -11.248071 0.4234 BFGS: 15 16:21:04 -11.258876 0.3526 BFGS: 16 16:21:04 -11.267596 0.2928 BFGS: 17 16:21:04 -11.274513 0.2420 BFGS: 18 16:21:04 -11.279872 0.1981 BFGS: 19 16:21:04 -11.283886 0.1590 BFGS: 20 16:21:04 -11.286737 0.1229 BFGS: 21 16:21:04 -11.288585 0.0876 BFGS: 22 16:21:04 -11.289571 0.0501 BFGS: 23 16:21:04 -11.289814 0.0146 BFGS: 24 16:21:04 -11.289821 0.0033 BFGS: 25 16:21:04 -11.289822 0.0032 BFGS: 26 16:21:04 -11.289823 0.0049 BFGS: 27 16:21:04 -11.289826 0.0113 BFGS: 28 16:21:04 -11.289834 0.0216 BFGS: 29 16:21:04 -11.289854 0.0375 BFGS: 30 16:21:04 -11.289897 0.0607 BFGS: 31 16:21:04 -11.289972 0.0881 BFGS: 32 16:21:05 -11.290086 0.1007 BFGS: 33 16:21:05 -11.290252 0.0614 BFGS: 34 16:21:05 -11.290304 0.0013 BFGS: 35 16:21:05 -11.290314 0.0156 BFGS: 36 16:21:05 -11.290317 0.0042 BFGS: 37 16:21:05 -11.290318 0.0013 BFGS: 38 16:21:05 -11.290318 0.0015 BFGS: 39 16:21:05 -11.290319 0.0026 BFGS: 40 16:21:05 -11.290319 0.0051 BFGS: 41 16:21:05 -11.290320 0.0094 BFGS: 42 16:21:05 -11.290324 0.0154 BFGS: 43 16:21:05 -11.290330 0.0231 BFGS: 44 16:21:05 -11.290344 0.0287 BFGS: 45 16:21:05 -11.290365 0.0087 BFGS: 46 16:21:05 -11.290367 0.0012 BFGS: 47 16:21:05 -11.290368 0.0033 BFGS: 48 16:21:05 -11.290368 0.0015 BFGS: 49 16:21:05 -11.290368 0.0009 BFGS: 50 16:21:05 -11.290368 0.0019 BFGS: 51 16:21:05 -11.290368 0.0039 BFGS: 52 16:21:05 -11.290369 0.0067 BFGS: 53 16:21:05 -11.290370 0.0111 BFGS: 54 16:21:05 -11.290372 0.0169 BFGS: 55 16:21:05 -11.290376 0.0218 BFGS: 56 16:21:05 -11.290381 0.0204 BFGS: 57 16:21:05 -11.290386 0.0141 BFGS: 58 16:21:05 -11.290391 0.0108 BFGS: 59 16:21:05 -11.290393 0.0095 BFGS: 60 16:21:05 -11.290390 0.0268 BFGS: 61 16:21:05 -11.290395 0.0035 BFGS: 62 16:21:05 -11.290395 0.0010 BFGS: 63 16:21:05 -11.290396 0.0050 BFGS: 64 16:21:05 -11.290396 0.0009 BFGS: 65 16:21:05 -11.290396 0.0007 BFGS: 66 16:21:05 -11.290396 0.0003 BFGS: 67 16:21:05 -11.290396 0.0003 BFGS: 68 16:21:05 -11.290396 0.0009 BFGS: 69 16:21:05 -11.290396 0.0017 BFGS: 70 16:21:05 -11.290396 0.0027 BFGS: 71 16:21:05 -11.290396 0.0037 BFGS: 72 16:21:05 -11.290397 0.0046 BFGS: 73 16:21:05 -11.290397 0.0052 BFGS: 74 16:21:05 -11.290398 0.0043 BFGS: 75 16:21:05 -11.290398 0.0004 BFGS: 76 16:21:05 -11.290398 0.0001 BFGS: 77 16:21:05 -11.290398 0.0001 BFGS: 78 16:21:05 -11.290398 0.0000 BFGS: 79 16:21:05 -11.290398 0.0000 BFGS: 80 16:21:05 -11.290398 0.0000 BFGS: 81 16:21:05 -11.290398 0.0000 Minimization converged after 81 steps. Maximum force component: 3.877725098359316e-09 eV/Angstrom Maximum stress component: 6.927576066633306e-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([[7.86484584980915, -5.374369661625028e-18, -0.1741045571628426], [-4.567250129802217e-18, 4.54188334445305, 4.134063010601257e-17], [-5.140339675411999, 4.4362875886486955e-17, 4.763971402703326]]) forces = [[ 4.16941369e-12 -3.40665577e-26 -3.87772510e-09] [-4.16941369e-12 3.40665577e-26 3.87772510e-09] [ 4.16941369e-12 -3.40665577e-26 -3.87772510e-09] [-4.16941369e-12 3.40665577e-26 3.87772510e-09]] stress = [-2.73005638e-12 5.28877023e-12 6.92757607e-11 -6.39341604e-30 6.27485779e-12 -5.31946230e-30] energy per atom = -2.7139570188648925 =============================================== ==== 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 16:21:06 -8.046737 2.1328 BFGS: 1 16:21:06 -8.144281 2.2322 BFGS: 2 16:21:06 -8.388207 2.2487 BFGS: 3 16:21:06 -8.627758 2.0985 BFGS: 4 16:21:06 -8.855192 1.9374 BFGS: 5 16:21:06 -9.065273 1.7529 BFGS: 6 16:21:06 -9.264550 1.6111 BFGS: 7 16:21:06 -9.459339 1.4746 BFGS: 8 16:21:06 -9.635363 1.3108 BFGS: 9 16:21:06 -9.795837 1.1515 BFGS: 10 16:21:06 -9.941832 1.0060 BFGS: 11 16:21:06 -10.074553 0.8737 BFGS: 12 16:21:06 -10.195119 0.7892 BFGS: 13 16:21:06 -10.304561 0.7166 BFGS: 14 16:21:06 -10.403829 0.6503 BFGS: 15 16:21:06 -10.493796 0.5896 BFGS: 16 16:21:07 -10.575265 0.5342 BFGS: 17 16:21:07 -10.648972 0.4836 BFGS: 18 16:21:07 -10.715593 0.4374 BFGS: 19 16:21:07 -10.775719 0.3953 BFGS: 20 16:21:07 -10.829923 0.3569 BFGS: 21 16:21:07 -10.878742 0.3219 BFGS: 22 16:21:07 -10.922666 0.2946 BFGS: 23 16:21:07 -10.962140 0.2758 BFGS: 24 16:21:07 -10.997565 0.2577 BFGS: 25 16:21:07 -11.029311 0.2404 BFGS: 26 16:21:07 -11.057711 0.2237 BFGS: 27 16:21:07 -11.083071 0.2078 BFGS: 28 16:21:07 -11.105670 0.1926 BFGS: 29 16:21:07 -11.125762 0.1781 BFGS: 30 16:21:07 -11.143579 0.1643 BFGS: 31 16:21:07 -11.159326 0.1512 BFGS: 32 16:21:07 -11.173202 0.1387 BFGS: 33 16:21:07 -11.185384 0.1269 BFGS: 34 16:21:07 -11.196037 0.1157 BFGS: 35 16:21:07 -11.205309 0.1057 BFGS: 36 16:21:07 -11.213338 0.1042 BFGS: 37 16:21:07 -11.220246 0.1015 BFGS: 38 16:21:07 -11.226149 0.0978 BFGS: 39 16:21:07 -11.231147 0.0931 BFGS: 40 16:21:07 -11.235337 0.0875 BFGS: 41 16:21:07 -11.238802 0.0811 BFGS: 42 16:21:07 -11.241620 0.0739 BFGS: 43 16:21:07 -11.243863 0.0659 BFGS: 44 16:21:07 -11.245594 0.0571 BFGS: 45 16:21:07 -11.246872 0.0473 BFGS: 46 16:21:07 -11.247748 0.0364 BFGS: 47 16:21:07 -11.248272 0.0237 BFGS: 48 16:21:07 -11.248486 0.0099 BFGS: 49 16:21:07 -11.248498 0.0101 BFGS: 50 16:21:07 -11.248500 0.0102 BFGS: 51 16:21:07 -11.248510 0.0103 BFGS: 52 16:21:07 -11.248532 0.0104 BFGS: 53 16:21:07 -11.248612 0.0107 BFGS: 54 16:21:07 -11.248830 0.0179 BFGS: 55 16:21:07 -11.249219 0.0113 BFGS: 56 16:21:07 -11.249741 0.0357 BFGS: 57 16:21:07 -11.250296 0.0830 BFGS: 58 16:21:07 -11.250832 0.1264 BFGS: 59 16:21:07 -11.251365 0.1634 BFGS: 60 16:21:07 -11.251904 0.1937 BFGS: 61 16:21:07 -11.252454 0.2170 BFGS: 62 16:21:07 -11.253013 0.2332 BFGS: 63 16:21:07 -11.253580 0.2426 BFGS: 64 16:21:07 -11.254146 0.2453 BFGS: 65 16:21:07 -11.254705 0.2420 BFGS: 66 16:21:07 -11.255244 0.2337 BFGS: 67 16:21:07 -11.255755 0.2212 BFGS: 68 16:21:07 -11.256225 0.2054 BFGS: 69 16:21:07 -11.256647 0.1867 BFGS: 70 16:21:07 -11.257012 0.1654 BFGS: 71 16:21:07 -11.257317 0.1416 BFGS: 72 16:21:07 -11.257559 0.1154 BFGS: 73 16:21:07 -11.257739 0.0867 BFGS: 74 16:21:07 -11.257867 0.0562 BFGS: 75 16:21:07 -11.257968 0.0294 BFGS: 76 16:21:07 -11.258081 0.0294 BFGS: 77 16:21:07 -11.258271 0.0446 BFGS: 78 16:21:07 -11.258486 0.0507 BFGS: 79 16:21:07 -11.258732 0.0465 BFGS: 80 16:21:07 -11.259016 0.0350 BFGS: 81 16:21:07 -11.259357 0.0214 BFGS: 82 16:21:07 -11.259795 0.0343 BFGS: 83 16:21:07 -11.260421 0.0850 BFGS: 84 16:21:07 -11.261563 0.2335 BFGS: 85 16:21:07 -11.262615 0.1183 BFGS: 86 16:21:07 -11.264301 0.2878 BFGS: 87 16:21:07 -11.265616 0.2572 BFGS: 88 16:21:07 -11.266922 0.2205 BFGS: 89 16:21:07 -11.268227 0.2096 BFGS: 90 16:21:07 -11.269516 0.1768 BFGS: 91 16:21:07 -11.270798 0.1940 BFGS: 92 16:21:07 -11.272023 0.1374 BFGS: 93 16:21:07 -11.273225 0.1665 BFGS: 94 16:21:07 -11.274344 0.1307 BFGS: 95 16:21:07 -11.275385 0.1419 BFGS: 96 16:21:07 -11.276305 0.1160 BFGS: 97 16:21:07 -11.277082 0.1280 BFGS: 98 16:21:07 -11.277676 0.0942 BFGS: 99 16:21:07 -11.278059 0.1340 BFGS: 100 16:21:07 -11.278201 0.0249 BFGS: 101 16:21:07 -11.278281 0.1376 BFGS: 102 16:21:07 -11.278409 0.1496 BFGS: 103 16:21:07 -11.279262 0.1957 BFGS: 104 16:21:07 -11.279808 0.1363 BFGS: 105 16:21:07 -11.280150 0.1817 BFGS: 106 16:21:07 -11.280289 0.1475 BFGS: 107 16:21:07 -11.280675 0.1406 BFGS: 108 16:21:07 -11.280904 0.0412 BFGS: 109 16:21:07 -11.281074 0.0270 BFGS: 110 16:21:07 -11.281187 0.1247 BFGS: 111 16:21:07 -11.281282 0.0525 BFGS: 112 16:21:07 -11.281417 0.0560 BFGS: 113 16:21:07 -11.281516 0.0331 BFGS: 114 16:21:07 -11.281569 0.0507 BFGS: 115 16:21:07 -11.281591 0.0819 BFGS: 116 16:21:07 -11.281619 0.0888 BFGS: 117 16:21:07 -11.281656 0.0271 BFGS: 118 16:21:07 -11.281675 0.0071 BFGS: 119 16:21:07 -11.281630 0.1198 BFGS: 120 16:21:07 -11.281687 0.0053 BFGS: 121 16:21:07 -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 16:21:08 -11.281703 0.0950 BFGS: 126 16:21:08 -11.281733 0.0096 BFGS: 127 16:21:08 -11.281742 0.0113 BFGS: 128 16:21:08 -11.281743 0.0861 BFGS: 129 16:21:08 -11.281767 0.0069 BFGS: 130 16:21:08 -11.281780 0.0083 BFGS: 131 16:21:08 -11.281792 0.0817 BFGS: 132 16:21:08 -11.281817 0.0059 BFGS: 133 16:21:08 -11.281838 0.0060 BFGS: 134 16:21:08 -11.281863 0.0814 BFGS: 135 16:21:08 -11.281899 0.0089 BFGS: 136 16:21:08 -11.281951 0.0089 BFGS: 137 16:21:08 -11.281983 0.0959 BFGS: 138 16:21:08 -11.282051 0.0191 BFGS: 139 16:21:08 -11.282161 0.0429 BFGS: 140 16:21:08 -11.282195 0.1281 BFGS: 141 16:21:08 -11.282332 0.0284 BFGS: 142 16:21:08 -11.282469 0.0516 BFGS: 143 16:21:08 -11.282545 0.1176 BFGS: 144 16:21:08 -11.282720 0.0513 BFGS: 145 16:21:08 -11.282816 0.1015 BFGS: 146 16:21:08 -11.283008 0.0527 BFGS: 147 16:21:08 -11.283125 0.0486 BFGS: 148 16:21:08 -11.283149 0.1138 BFGS: 149 16:21:08 -11.283288 0.0294 BFGS: 150 16:21:08 -11.283243 0.0979 BFGS: 151 16:21:08 -11.283302 0.0071 BFGS: 152 16:21:08 -11.283305 0.0058 BFGS: 153 16:21:08 -11.283307 0.0154 BFGS: 154 16:21:08 -11.283308 0.0140 BFGS: 155 16:21:08 -11.283313 0.0047 BFGS: 156 16:21:08 -11.283313 0.0052 BFGS: 157 16:21:08 -11.283314 0.0066 BFGS: 158 16:21:08 -11.283315 0.0085 BFGS: 159 16:21:08 -11.283319 0.0121 BFGS: 160 16:21:08 -11.283329 0.0163 BFGS: 161 16:21:08 -11.283354 0.0224 BFGS: 162 16:21:08 -11.283414 0.0209 BFGS: 163 16:21:08 -11.283497 0.0526 BFGS: 164 16:21:08 -11.283560 0.0070 BFGS: 165 16:21:08 -11.283647 0.0173 BFGS: 166 16:21:08 -11.283770 0.0201 BFGS: 167 16:21:08 -11.283919 0.0160 BFGS: 168 16:21:08 -11.284084 0.0101 BFGS: 169 16:21:08 -11.284259 0.0069 BFGS: 170 16:21:08 -11.284441 0.0103 BFGS: 171 16:21:08 -11.284628 0.0169 BFGS: 172 16:21:08 -11.284817 0.0248 BFGS: 173 16:21:08 -11.285007 0.0330 BFGS: 174 16:21:08 -11.285195 0.0425 BFGS: 175 16:21:08 -11.285377 0.0500 BFGS: 176 16:21:08 -11.285532 0.0657 BFGS: 177 16:21:08 -11.285644 0.0494 BFGS: 178 16:21:08 -11.285744 0.1133 BFGS: 179 16:21:08 -11.285819 0.0866 BFGS: 180 16:21:08 -11.285903 0.0691 BFGS: 181 16:21:08 -11.286020 0.0378 BFGS: 182 16:21:08 -11.286201 0.0267 BFGS: 183 16:21:08 -11.286328 0.0697 BFGS: 184 16:21:08 -11.286446 0.0844 BFGS: 185 16:21:08 -11.286570 0.0745 BFGS: 186 16:21:08 -11.286672 0.0425 BFGS: 187 16:21:08 -11.286707 0.0095 BFGS: 188 16:21:08 -11.286713 0.0164 BFGS: 189 16:21:08 -11.286721 0.0050 BFGS: 190 16:21:08 -11.286722 0.0058 BFGS: 191 16:21:08 -11.286723 0.0020 BFGS: 192 16:21:08 -11.286723 0.0022 BFGS: 193 16:21:08 -11.286723 0.0023 BFGS: 194 16:21:08 -11.286723 0.0027 BFGS: 195 16:21:08 -11.286723 0.0033 BFGS: 196 16:21:08 -11.286724 0.0045 BFGS: 197 16:21:08 -11.286725 0.0060 BFGS: 198 16:21:08 -11.286730 0.0064 BFGS: 199 16:21:08 -11.286740 0.0221 BFGS: 200 16:21:08 -11.286760 0.0077 BFGS: 201 16:21:08 -11.286776 0.0779 BFGS: 202 16:21:08 -11.286845 0.0142 BFGS: 203 16:21:08 -11.286874 0.0285 BFGS: 204 16:21:08 -11.286886 0.0303 BFGS: 205 16:21:08 -11.286893 0.0189 BFGS: 206 16:21:08 -11.286904 0.0379 BFGS: 207 16:21:08 -11.286925 0.0320 BFGS: 208 16:21:08 -11.286983 0.0553 BFGS: 209 16:21:08 -11.286998 0.0376 BFGS: 210 16:21:08 -11.287020 0.0971 BFGS: 211 16:21:08 -11.287057 0.0039 BFGS: 212 16:21:08 -11.287080 0.0126 BFGS: 213 16:21:08 -11.287048 0.1230 BFGS: 214 16:21:08 -11.287107 0.0128 BFGS: 215 16:21:08 -11.287124 0.0177 BFGS: 216 16:21:08 -11.287006 0.1770 BFGS: 217 16:21:08 -11.287150 0.0104 BFGS: 218 16:21:08 -11.287168 0.0119 BFGS: 219 16:21:08 -11.287041 0.1817 BFGS: 220 16:21:08 -11.287191 0.0062 BFGS: 221 16:21:08 -11.287208 0.0093 BFGS: 222 16:21:08 -11.287107 0.1689 BFGS: 223 16:21:08 -11.287230 0.0085 BFGS: 224 16:21:08 -11.287247 0.0137 BFGS: 225 16:21:08 -11.287138 0.1701 BFGS: 226 16:21:08 -11.287267 0.0144 BFGS: 227 16:21:08 -11.287281 0.0189 BFGS: 228 16:21:08 -11.287183 0.1646 BFGS: 229 16:21:08 -11.287301 0.0188 BFGS: 230 16:21:08 -11.287315 0.0226 BFGS: 231 16:21:08 -11.287225 0.1610 BFGS: 232 16:21:08 -11.287337 0.0209 BFGS: 233 16:21:08 -11.287350 0.0237 BFGS: 234 16:21:08 -11.287263 0.1601 BFGS: 235 16:21:08 -11.287374 0.0201 BFGS: 236 16:21:08 -11.287388 0.0223 BFGS: 237 16:21:08 -11.287298 0.1614 BFGS: 238 16:21:08 -11.287412 0.0176 BFGS: 239 16:21:08 -11.287426 0.0196 BFGS: 240 16:21:08 -11.287330 0.1632 BFGS: 241 16:21:08 -11.287448 0.0151 BFGS: 242 16:21:08 -11.287463 0.0173 BFGS: 243 16:21:08 -11.287360 0.1646 BFGS: 244 16:21:08 -11.287483 0.0135 BFGS: 245 16:21:09 -11.287497 0.0159 BFGS: 246 16:21:09 -11.287388 0.1659 BFGS: 247 16:21:09 -11.287516 0.0129 BFGS: 248 16:21:09 -11.287529 0.0154 BFGS: 249 16:21:09 -11.287414 0.1672 BFGS: 250 16:21:09 -11.287546 0.0128 BFGS: 251 16:21:09 -11.287558 0.0152 BFGS: 252 16:21:09 -11.287438 0.1683 BFGS: 253 16:21:09 -11.287574 0.0128 BFGS: 254 16:21:09 -11.287585 0.0150 BFGS: 255 16:21:09 -11.287461 0.1692 BFGS: 256 16:21:09 -11.287600 0.0126 BFGS: 257 16:21:09 -11.287611 0.0146 BFGS: 258 16:21:09 -11.287482 0.1698 BFGS: 259 16:21:09 -11.287625 0.0123 BFGS: 260 16:21:09 -11.287635 0.0141 BFGS: 261 16:21:09 -11.287502 0.1702 BFGS: 262 16:21:09 -11.287647 0.0119 BFGS: 263 16:21:09 -11.287657 0.0135 BFGS: 264 16:21:09 -11.287521 0.1706 BFGS: 265 16:21:09 -11.287669 0.0114 BFGS: 266 16:21:09 -11.287677 0.0129 BFGS: 267 16:21:09 -11.287538 0.1709 BFGS: 268 16:21:09 -11.287688 0.0109 BFGS: 269 16:21:09 -11.287696 0.0123 BFGS: 270 16:21:09 -11.287554 0.1712 BFGS: 271 16:21:09 -11.287706 0.0104 BFGS: 272 16:21:09 -11.287713 0.0117 BFGS: 273 16:21:09 -11.287568 0.1715 BFGS: 274 16:21:09 -11.287722 0.0099 BFGS: 275 16:21:09 -11.287729 0.0111 BFGS: 276 16:21:09 -11.287580 0.1717 BFGS: 277 16:21:09 -11.287737 0.0094 BFGS: 278 16:21:09 -11.287744 0.0105 BFGS: 279 16:21:09 -11.287592 0.1718 BFGS: 280 16:21:09 -11.287751 0.0090 BFGS: 281 16:21:09 -11.287757 0.0099 BFGS: 282 16:21:09 -11.287603 0.1719 BFGS: 283 16:21:09 -11.287764 0.0085 BFGS: 284 16:21:09 -11.287769 0.0094 BFGS: 285 16:21:09 -11.287612 0.1719 BFGS: 286 16:21:09 -11.287775 0.0080 BFGS: 287 16:21:09 -11.287780 0.0088 BFGS: 288 16:21:09 -11.287621 0.1718 BFGS: 289 16:21:09 -11.287785 0.0076 BFGS: 290 16:21:09 -11.287790 0.0083 BFGS: 291 16:21:09 -11.287629 0.1717 BFGS: 292 16:21:09 -11.287795 0.0071 BFGS: 293 16:21:09 -11.287799 0.0078 BFGS: 294 16:21:09 -11.287636 0.1716 BFGS: 295 16:21:09 -11.287803 0.0067 BFGS: 296 16:21:09 -11.287807 0.0073 BFGS: 297 16:21:09 -11.287643 0.1714 BFGS: 298 16:21:09 -11.287811 0.0063 BFGS: 299 16:21:09 -11.287814 0.0068 BFGS: 300 16:21:09 -11.287656 0.1676 BFGS: 301 16:21:09 -11.287818 0.0059 BFGS: 302 16:21:09 -11.287821 0.0064 BFGS: 303 16:21:09 -11.287679 0.1592 BFGS: 304 16:21:09 -11.287824 0.0057 BFGS: 305 16:21:09 -11.287827 0.0064 BFGS: 306 16:21:09 -11.287716 0.1430 BFGS: 307 16:21:09 -11.287830 0.0060 BFGS: 308 16:21:09 -11.287833 0.0069 BFGS: 309 16:21:09 -11.287768 0.1144 BFGS: 310 16:21:09 -11.287836 0.0071 BFGS: 311 16:21:09 -11.287839 0.0087 BFGS: 312 16:21:09 -11.287819 0.0742 BFGS: 313 16:21:09 -11.287842 0.0105 BFGS: 314 16:21:09 -11.287844 0.0131 BFGS: 315 16:21:09 -11.287845 0.0392 BFGS: 316 16:21:09 -11.287848 0.0177 BFGS: 317 16:21:09 -11.287850 0.0176 BFGS: 318 16:21:09 -11.287856 0.0252 BFGS: 319 16:21:09 -11.287860 0.0130 BFGS: 320 16:21:09 -11.287866 0.0127 BFGS: 321 16:21:09 -11.287869 0.0033 BFGS: 322 16:21:09 -11.287865 0.0357 BFGS: 323 16:21:09 -11.287871 0.0021 BFGS: 324 16:21:09 -11.287872 0.0002 BFGS: 325 16:21:09 -11.287857 0.0511 BFGS: 326 16:21:09 -11.287873 0.0014 BFGS: 327 16:21:09 -11.287873 0.0011 BFGS: 328 16:21:09 -11.287864 0.0391 BFGS: 329 16:21:09 -11.287873 0.0015 BFGS: 330 16:21:09 -11.287874 0.0011 BFGS: 331 16:21:09 -11.287871 0.0236 BFGS: 332 16:21:09 -11.287874 0.0009 BFGS: 333 16:21:09 -11.287874 0.0001 BFGS: 334 16:21:09 -11.287874 0.0079 BFGS: 335 16:21:09 -11.287874 0.0010 BFGS: 336 16:21:09 -11.287874 0.0015 BFGS: 337 16:21:09 -11.287874 0.0022 BFGS: 338 16:21:09 -11.287874 0.0015 BFGS: 339 16:21:09 -11.287874 0.0001 BFGS: 340 16:21:09 -11.287874 0.0000 BFGS: 341 16:21:09 -11.287874 0.0000 BFGS: 342 16:21:09 -11.287874 0.0000 BFGS: 343 16:21:09 -11.287874 0.0000 Minimization converged after 343 steps. Maximum force component: 4.051321786565977e-10 eV/Angstrom Maximum stress component: 9.120921673852403e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[1.00000000e+00 1.31142249e-33 8.86280007e-01] [7.14504012e-11 0.00000000e+00 1.13719993e-01] [5.00000000e-01 5.00000000e-01 8.86280007e-01] [5.00000000e-01 5.00000000e-01 1.13719993e-01]] cellpar = Cell([[7.03349703208681, 2.7233161510145223e-17, 0.9805063224105705], [6.1794973411830495e-18, 6.7554718620545025, 8.418920619563064e-18], [-4.6554589643198145, 5.090521226050941e-18, 2.8729605954114996]]) forces = [[-4.05132179e-10 7.33909397e-28 2.94337670e-10] [ 4.05132179e-10 -7.33909397e-28 -2.94337670e-10] [-4.05132179e-10 7.33909397e-28 2.94337670e-10] [ 4.05132179e-10 -7.33909397e-28 -2.94337670e-10]] stress = [ 9.12092167e-12 1.28259027e-14 6.78206182e-12 -6.54399324e-28 -4.01417153e-13 3.04196023e-29] energy per atom = -2.7133260214399 =============================================== 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.