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_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_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 16:21:05 -11.119765 1.0244 BFGS: 9 16:21:05 -11.150402 0.9332 BFGS: 10 16:21:05 -11.176989 0.8233 BFGS: 11 16:21:05 -11.199703 0.7099 BFGS: 12 16:21:05 -11.218864 0.6027 BFGS: 13 16:21:05 -11.234856 0.5066 BFGS: 14 16:21:05 -11.248071 0.4234 BFGS: 15 16:21:05 -11.258876 0.3526 BFGS: 16 16:21:05 -11.267596 0.2928 BFGS: 17 16:21:05 -11.274513 0.2420 BFGS: 18 16:21:05 -11.279872 0.1981 BFGS: 19 16:21:05 -11.283886 0.1590 BFGS: 20 16:21:05 -11.286737 0.1229 BFGS: 21 16:21:05 -11.288585 0.0876 BFGS: 22 16:21:05 -11.289571 0.0501 BFGS: 23 16:21:05 -11.289814 0.0146 BFGS: 24 16:21:05 -11.289821 0.0033 BFGS: 25 16:21:05 -11.289822 0.0032 BFGS: 26 16:21:05 -11.289823 0.0049 BFGS: 27 16:21:05 -11.289826 0.0113 BFGS: 28 16:21:05 -11.289834 0.0216 BFGS: 29 16:21:05 -11.289854 0.0375 BFGS: 30 16:21:05 -11.289897 0.0607 BFGS: 31 16:21:05 -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 16:21:06 -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 -8.046105 2.1339 BFGS: 1 16:21:07 -8.143906 2.2331 BFGS: 2 16:21:07 -8.387959 2.2502 BFGS: 3 16:21:07 -8.627635 2.0995 BFGS: 4 16:21:07 -8.855146 1.9379 BFGS: 5 16:21:07 -9.065224 1.7526 BFGS: 6 16:21:07 -9.264487 1.6105 BFGS: 7 16:21:07 -9.459225 1.4742 BFGS: 8 16:21:07 -9.635220 1.3104 BFGS: 9 16:21:07 -9.795670 1.1511 BFGS: 10 16:21:07 -9.941644 1.0057 BFGS: 11 16:21:07 -10.074349 0.8735 BFGS: 12 16:21:07 -10.194903 0.7895 BFGS: 13 16:21:07 -10.304337 0.7169 BFGS: 14 16:21:07 -10.403600 0.6506 BFGS: 15 16:21:07 -10.493565 0.5900 BFGS: 16 16:21:07 -10.575033 0.5345 BFGS: 17 16:21:07 -10.648742 0.4839 BFGS: 18 16:21:07 -10.715367 0.4377 BFGS: 19 16:21:07 -10.775527 0.3956 BFGS: 20 16:21:07 -10.829762 0.3571 BFGS: 21 16:21:07 -10.878609 0.3221 BFGS: 22 16:21:07 -10.922557 0.2947 BFGS: 23 16:21:07 -10.962050 0.2759 BFGS: 24 16:21:07 -10.997493 0.2578 BFGS: 25 16:21:07 -11.029253 0.2404 BFGS: 26 16:21:07 -11.057665 0.2238 BFGS: 27 16:21:07 -11.083036 0.2078 BFGS: 28 16:21:07 -11.105643 0.1926 BFGS: 29 16:21:07 -11.125738 0.1781 BFGS: 30 16:21:07 -11.143552 0.1643 BFGS: 31 16:21:07 -11.159297 0.1512 BFGS: 32 16:21:07 -11.173171 0.1387 BFGS: 33 16:21:07 -11.185353 0.1269 BFGS: 34 16:21:07 -11.196006 0.1158 BFGS: 35 16:21:07 -11.205279 0.1055 BFGS: 36 16:21:07 -11.213308 0.1040 BFGS: 37 16:21:07 -11.220218 0.1013 BFGS: 38 16:21:07 -11.226122 0.0976 BFGS: 39 16:21:07 -11.231123 0.0929 BFGS: 40 16:21:07 -11.235314 0.0874 BFGS: 41 16:21:07 -11.238782 0.0810 BFGS: 42 16:21:07 -11.241603 0.0738 BFGS: 43 16:21:07 -11.243848 0.0658 BFGS: 44 16:21:07 -11.245581 0.0570 BFGS: 45 16:21:07 -11.246860 0.0473 BFGS: 46 16:21:07 -11.247739 0.0363 BFGS: 47 16:21:07 -11.248265 0.0237 BFGS: 48 16:21:07 -11.248481 0.0099 BFGS: 49 16:21:07 -11.248493 0.0101 BFGS: 50 16:21:07 -11.248496 0.0102 BFGS: 51 16:21:07 -11.248506 0.0103 BFGS: 52 16:21:07 -11.248528 0.0104 BFGS: 53 16:21:07 -11.248607 0.0107 BFGS: 54 16:21:07 -11.248825 0.0186 BFGS: 55 16:21:07 -11.249214 0.0113 BFGS: 56 16:21:07 -11.249737 0.0346 BFGS: 57 16:21:07 -11.250294 0.0820 BFGS: 58 16:21:07 -11.250830 0.1255 BFGS: 59 16:21:07 -11.251364 0.1626 BFGS: 60 16:21:07 -11.251904 0.1930 BFGS: 61 16:21:07 -11.252454 0.2163 BFGS: 62 16:21:07 -11.253013 0.2326 BFGS: 63 16:21:08 -11.253580 0.2419 BFGS: 64 16:21:08 -11.254146 0.2446 BFGS: 65 16:21:08 -11.254705 0.2413 BFGS: 66 16:21:08 -11.255244 0.2329 BFGS: 67 16:21:08 -11.255753 0.2203 BFGS: 68 16:21:08 -11.256222 0.2044 BFGS: 69 16:21:08 -11.256642 0.1857 BFGS: 70 16:21:08 -11.257006 0.1643 BFGS: 71 16:21:08 -11.257309 0.1405 BFGS: 72 16:21:08 -11.257548 0.1142 BFGS: 73 16:21:08 -11.257725 0.0854 BFGS: 74 16:21:08 -11.257850 0.0549 BFGS: 75 16:21:08 -11.257951 0.0285 BFGS: 76 16:21:08 -11.258066 0.0300 BFGS: 77 16:21:08 -11.258259 0.0447 BFGS: 78 16:21:08 -11.258477 0.0502 BFGS: 79 16:21:08 -11.258724 0.0456 BFGS: 80 16:21:08 -11.259009 0.0340 BFGS: 81 16:21:08 -11.259352 0.0210 BFGS: 82 16:21:08 -11.259794 0.0355 BFGS: 83 16:21:08 -11.260431 0.0871 BFGS: 84 16:21:08 -11.261612 0.2456 BFGS: 85 16:21:08 -11.262634 0.1179 BFGS: 86 16:21:08 -11.264305 0.2721 BFGS: 87 16:21:08 -11.265634 0.2451 BFGS: 88 16:21:08 -11.266951 0.2099 BFGS: 89 16:21:08 -11.268269 0.2006 BFGS: 90 16:21:08 -11.269568 0.1685 BFGS: 91 16:21:08 -11.270860 0.1867 BFGS: 92 16:21:08 -11.272092 0.1313 BFGS: 93 16:21:08 -11.273299 0.1610 BFGS: 94 16:21:08 -11.274417 0.1255 BFGS: 95 16:21:08 -11.275455 0.1376 BFGS: 96 16:21:08 -11.276367 0.1119 BFGS: 97 16:21:08 -11.277134 0.1253 BFGS: 98 16:21:08 -11.277718 0.0913 BFGS: 99 16:21:08 -11.278093 0.1337 BFGS: 100 16:21:08 -11.278231 0.0238 BFGS: 101 16:21:08 -11.278310 0.1345 BFGS: 102 16:21:08 -11.278434 0.1482 BFGS: 103 16:21:08 -11.279265 0.2031 BFGS: 104 16:21:08 -11.279789 0.1367 BFGS: 105 16:21:08 -11.280118 0.2029 BFGS: 106 16:21:08 -11.280311 0.1191 BFGS: 107 16:21:08 -11.280678 0.1040 BFGS: 108 16:21:08 -11.280916 0.0783 BFGS: 109 16:21:08 -11.281087 0.0834 BFGS: 110 16:21:08 -11.281198 0.0372 BFGS: 111 16:21:08 -11.281146 0.2220 BFGS: 112 16:21:08 -11.281371 0.0066 BFGS: 113 16:21:08 -11.281442 0.0071 BFGS: 114 16:21:08 -11.281425 0.1723 BFGS: 115 16:21:08 -11.281527 0.0151 BFGS: 116 16:21:08 -11.281562 0.0062 BFGS: 117 16:21:08 -11.281541 0.1347 BFGS: 118 16:21:08 -11.281602 0.0073 BFGS: 119 16:21:08 -11.281620 0.0124 BFGS: 120 16:21:08 -11.281623 0.1027 BFGS: 121 16:21:08 -11.281658 0.0106 BFGS: 122 16:21:08 -11.281672 0.0119 BFGS: 123 16:21:08 -11.281681 0.0857 BFGS: 124 16:21:08 -11.281708 0.0056 BFGS: 125 16:21:08 -11.281722 0.0062 BFGS: 126 16:21:08 -11.281724 0.0853 BFGS: 127 16:21:08 -11.281751 0.0042 BFGS: 128 16:21:08 -11.281765 0.0053 BFGS: 129 16:21:08 -11.281763 0.0877 BFGS: 130 16:21:08 -11.281789 0.0047 BFGS: 131 16:21:08 -11.281802 0.0060 BFGS: 132 16:21:08 -11.281805 0.0874 BFGS: 133 16:21:08 -11.281830 0.0059 BFGS: 134 16:21:08 -11.281846 0.0083 BFGS: 135 16:21:08 -11.281861 0.0847 BFGS: 136 16:21:08 -11.281888 0.0099 BFGS: 137 16:21:08 -11.281913 0.0087 BFGS: 138 16:21:08 -11.281948 0.0807 BFGS: 139 16:21:08 -11.281993 0.0197 BFGS: 140 16:21:08 -11.282083 0.0418 BFGS: 141 16:21:08 -11.282110 0.1199 BFGS: 142 16:21:08 -11.282232 0.0194 BFGS: 143 16:21:08 -11.282348 0.0534 BFGS: 144 16:21:08 -11.282391 0.1321 BFGS: 145 16:21:08 -11.282538 0.0344 BFGS: 146 16:21:08 -11.282672 0.0562 BFGS: 147 16:21:08 -11.282757 0.1076 BFGS: 148 16:21:08 -11.282931 0.0414 BFGS: 149 16:21:08 -11.282994 0.1010 BFGS: 150 16:21:08 -11.283139 0.0223 BFGS: 151 16:21:08 -11.283164 0.0899 BFGS: 152 16:21:08 -11.283222 0.0093 BFGS: 153 16:21:08 -11.283249 0.0138 BFGS: 154 16:21:08 -11.283259 0.0233 BFGS: 155 16:21:08 -11.283262 0.0055 BFGS: 156 16:21:08 -11.283263 0.0047 BFGS: 157 16:21:08 -11.283263 0.0049 BFGS: 158 16:21:08 -11.283264 0.0051 BFGS: 159 16:21:08 -11.283266 0.0056 BFGS: 160 16:21:08 -11.283272 0.0069 BFGS: 161 16:21:08 -11.283289 0.0096 BFGS: 162 16:21:08 -11.283337 0.0163 BFGS: 163 16:21:08 -11.283458 0.0253 BFGS: 164 16:21:08 -11.283616 0.0232 BFGS: 165 16:21:08 -11.283802 0.0191 BFGS: 166 16:21:08 -11.284004 0.0195 BFGS: 167 16:21:08 -11.284220 0.0173 BFGS: 168 16:21:08 -11.284444 0.0177 BFGS: 169 16:21:08 -11.284676 0.0117 BFGS: 170 16:21:08 -11.284902 0.0203 BFGS: 171 16:21:08 -11.285138 0.0062 BFGS: 172 16:21:08 -11.285350 0.0153 BFGS: 173 16:21:08 -11.285564 0.0050 BFGS: 174 16:21:08 -11.285760 0.0060 BFGS: 175 16:21:08 -11.285947 0.0086 BFGS: 176 16:21:08 -11.286103 0.0093 BFGS: 177 16:21:08 -11.286217 0.0295 BFGS: 178 16:21:08 -11.286290 0.0242 BFGS: 179 16:21:08 -11.286329 0.0537 BFGS: 180 16:21:08 -11.286353 0.0204 BFGS: 181 16:21:08 -11.286391 0.0037 BFGS: 182 16:21:08 -11.286478 0.0511 BFGS: 183 16:21:08 -11.286539 0.0588 BFGS: 184 16:21:08 -11.286630 0.0249 BFGS: 185 16:21:08 -11.286644 0.0042 BFGS: 186 16:21:08 -11.286646 0.0070 BFGS: 187 16:21:08 -11.286647 0.0017 BFGS: 188 16:21:08 -11.286647 0.0012 BFGS: 189 16:21:08 -11.286647 0.0016 BFGS: 190 16:21:08 -11.286648 0.0019 BFGS: 191 16:21:09 -11.286648 0.0028 BFGS: 192 16:21:09 -11.286648 0.0042 BFGS: 193 16:21:09 -11.286648 0.0066 BFGS: 194 16:21:09 -11.286648 0.0104 BFGS: 195 16:21:09 -11.286650 0.0170 BFGS: 196 16:21:09 -11.286656 0.0283 BFGS: 197 16:21:09 -11.286709 0.0385 BFGS: 198 16:21:09 -11.286717 0.0088 BFGS: 199 16:21:09 -11.286724 0.0583 BFGS: 200 16:21:09 -11.286735 0.0138 BFGS: 201 16:21:09 -11.286739 0.0248 BFGS: 202 16:21:09 -11.286742 0.0397 BFGS: 203 16:21:09 -11.286746 0.0407 BFGS: 204 16:21:09 -11.286779 0.0544 BFGS: 205 16:21:09 -11.286811 0.0202 BFGS: 206 16:21:09 -11.286793 0.1184 BFGS: 207 16:21:09 -11.286854 0.0080 BFGS: 208 16:21:09 -11.286879 0.0044 BFGS: 209 16:21:09 -11.286765 0.1680 BFGS: 210 16:21:09 -11.286894 0.0059 BFGS: 211 16:21:09 -11.286905 0.0118 BFGS: 212 16:21:09 -11.286793 0.1683 BFGS: 213 16:21:09 -11.286920 0.0133 BFGS: 214 16:21:09 -11.286931 0.0178 BFGS: 215 16:21:09 -11.286828 0.1666 BFGS: 216 16:21:09 -11.286948 0.0184 BFGS: 217 16:21:09 -11.286959 0.0221 BFGS: 218 16:21:09 -11.286870 0.1622 BFGS: 219 16:21:09 -11.286978 0.0212 BFGS: 220 16:21:09 -11.286991 0.0242 BFGS: 221 16:21:09 -11.286911 0.1587 BFGS: 222 16:21:09 -11.287013 0.0219 BFGS: 223 16:21:09 -11.287026 0.0245 BFGS: 224 16:21:09 -11.286952 0.1563 BFGS: 225 16:21:09 -11.287050 0.0210 BFGS: 226 16:21:09 -11.287065 0.0235 BFGS: 227 16:21:09 -11.286993 0.1554 BFGS: 228 16:21:09 -11.287090 0.0194 BFGS: 229 16:21:09 -11.287105 0.0221 BFGS: 230 16:21:09 -11.287033 0.1558 BFGS: 231 16:21:09 -11.287131 0.0180 BFGS: 232 16:21:09 -11.287147 0.0209 BFGS: 233 16:21:09 -11.287072 0.1568 BFGS: 234 16:21:09 -11.287172 0.0170 BFGS: 235 16:21:09 -11.287188 0.0201 BFGS: 236 16:21:09 -11.287110 0.1580 BFGS: 237 16:21:09 -11.287213 0.0166 BFGS: 238 16:21:09 -11.287229 0.0197 BFGS: 239 16:21:09 -11.287148 0.1592 BFGS: 240 16:21:09 -11.287254 0.0164 BFGS: 241 16:21:09 -11.287270 0.0195 BFGS: 242 16:21:09 -11.287185 0.1603 BFGS: 243 16:21:09 -11.287294 0.0163 BFGS: 244 16:21:09 -11.287310 0.0194 BFGS: 245 16:21:09 -11.287222 0.1612 BFGS: 246 16:21:09 -11.287333 0.0161 BFGS: 247 16:21:09 -11.287349 0.0191 BFGS: 248 16:21:09 -11.287257 0.1621 BFGS: 249 16:21:09 -11.287372 0.0158 BFGS: 250 16:21:09 -11.287387 0.0187 BFGS: 251 16:21:09 -11.287291 0.1630 BFGS: 252 16:21:09 -11.287409 0.0155 BFGS: 253 16:21:09 -11.287423 0.0182 BFGS: 254 16:21:09 -11.287324 0.1639 BFGS: 255 16:21:09 -11.287444 0.0150 BFGS: 256 16:21:09 -11.287458 0.0177 BFGS: 257 16:21:09 -11.287355 0.1648 BFGS: 258 16:21:09 -11.287478 0.0146 BFGS: 259 16:21:09 -11.287492 0.0171 BFGS: 260 16:21:09 -11.287384 0.1657 BFGS: 261 16:21:09 -11.287511 0.0141 BFGS: 262 16:21:09 -11.287523 0.0165 BFGS: 263 16:21:09 -11.287411 0.1666 BFGS: 264 16:21:09 -11.287541 0.0137 BFGS: 265 16:21:09 -11.287553 0.0159 BFGS: 266 16:21:09 -11.287436 0.1675 BFGS: 267 16:21:09 -11.287570 0.0132 BFGS: 268 16:21:09 -11.287581 0.0153 BFGS: 269 16:21:09 -11.287460 0.1683 BFGS: 270 16:21:09 -11.287597 0.0127 BFGS: 271 16:21:09 -11.287607 0.0147 BFGS: 272 16:21:09 -11.287481 0.1690 BFGS: 273 16:21:09 -11.287622 0.0123 BFGS: 274 16:21:09 -11.287632 0.0141 BFGS: 275 16:21:09 -11.287501 0.1697 BFGS: 276 16:21:09 -11.287645 0.0118 BFGS: 277 16:21:09 -11.287654 0.0135 BFGS: 278 16:21:09 -11.287520 0.1703 BFGS: 279 16:21:09 -11.287666 0.0113 BFGS: 280 16:21:09 -11.287675 0.0129 BFGS: 281 16:21:09 -11.287536 0.1709 BFGS: 282 16:21:09 -11.287686 0.0108 BFGS: 283 16:21:09 -11.287694 0.0123 BFGS: 284 16:21:09 -11.287552 0.1713 BFGS: 285 16:21:09 -11.287704 0.0104 BFGS: 286 16:21:09 -11.287711 0.0117 BFGS: 287 16:21:09 -11.287565 0.1717 BFGS: 288 16:21:09 -11.287721 0.0099 BFGS: 289 16:21:09 -11.287727 0.0111 BFGS: 290 16:21:09 -11.287578 0.1721 BFGS: 291 16:21:09 -11.287736 0.0094 BFGS: 292 16:21:09 -11.287742 0.0105 BFGS: 293 16:21:09 -11.287590 0.1724 BFGS: 294 16:21:09 -11.287750 0.0089 BFGS: 295 16:21:09 -11.287755 0.0099 BFGS: 296 16:21:09 -11.287600 0.1726 BFGS: 297 16:21:09 -11.287762 0.0085 BFGS: 298 16:21:09 -11.287768 0.0094 BFGS: 299 16:21:09 -11.287609 0.1728 BFGS: 300 16:21:09 -11.287774 0.0080 BFGS: 301 16:21:09 -11.287779 0.0088 BFGS: 302 16:21:09 -11.287618 0.1729 BFGS: 303 16:21:09 -11.287784 0.0076 BFGS: 304 16:21:09 -11.287789 0.0083 BFGS: 305 16:21:09 -11.287625 0.1730 BFGS: 306 16:21:09 -11.287794 0.0071 BFGS: 307 16:21:09 -11.287798 0.0078 BFGS: 308 16:21:09 -11.287632 0.1730 BFGS: 309 16:21:09 -11.287802 0.0067 BFGS: 310 16:21:09 -11.287806 0.0072 BFGS: 311 16:21:09 -11.287644 0.1704 BFGS: 312 16:21:09 -11.287810 0.0063 BFGS: 313 16:21:09 -11.287813 0.0068 BFGS: 314 16:21:09 -11.287655 0.1681 BFGS: 315 16:21:10 -11.287817 0.0060 BFGS: 316 16:21:10 -11.287820 0.0065 BFGS: 317 16:21:10 -11.287681 0.1582 BFGS: 318 16:21:10 -11.287823 0.0059 BFGS: 319 16:21:10 -11.287826 0.0066 BFGS: 320 16:21:10 -11.287721 0.1401 BFGS: 321 16:21:10 -11.287830 0.0062 BFGS: 322 16:21:10 -11.287832 0.0072 BFGS: 323 16:21:10 -11.287775 0.1095 BFGS: 324 16:21:10 -11.287836 0.0076 BFGS: 325 16:21:10 -11.287838 0.0093 BFGS: 326 16:21:10 -11.287824 0.0684 BFGS: 327 16:21:10 -11.287842 0.0116 BFGS: 328 16:21:10 -11.287844 0.0142 BFGS: 329 16:21:10 -11.287846 0.0365 BFGS: 330 16:21:10 -11.287848 0.0190 BFGS: 331 16:21:10 -11.287850 0.0173 BFGS: 332 16:21:10 -11.287859 0.0156 BFGS: 333 16:21:10 -11.287863 0.0096 BFGS: 334 16:21:10 -11.287867 0.0139 BFGS: 335 16:21:10 -11.287871 0.0126 BFGS: 336 16:21:10 -11.287826 0.0846 BFGS: 337 16:21:10 -11.287872 0.0046 BFGS: 338 16:21:10 -11.287872 0.0028 BFGS: 339 16:21:10 -11.287867 0.0334 BFGS: 340 16:21:10 -11.287873 0.0014 BFGS: 341 16:21:10 -11.287873 0.0002 BFGS: 342 16:21:10 -11.287872 0.0191 BFGS: 343 16:21:10 -11.287874 0.0012 BFGS: 344 16:21:10 -11.287874 0.0022 BFGS: 345 16:21:10 -11.287874 0.0070 BFGS: 346 16:21:10 -11.287874 0.0032 BFGS: 347 16:21:10 -11.287874 0.0019 BFGS: 348 16:21:10 -11.287874 0.0005 BFGS: 349 16:21:10 -11.287874 0.0006 BFGS: 350 16:21:10 -11.287874 0.0001 BFGS: 351 16:21:10 -11.287874 0.0000 BFGS: 352 16:21:10 -11.287874 0.0000 BFGS: 353 16:21:10 -11.287874 0.0000 Minimization converged after 353 steps. Maximum force component: 1.8471439736063336e-09 eV/Angstrom Maximum stress component: 2.2871791335085613e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[1.16526591e-09 1.25440412e-33 8.86280008e-01] [9.99999999e-01 0.00000000e+00 1.13719992e-01] [5.00000001e-01 5.00000000e-01 8.86280008e-01] [4.99999999e-01 5.00000000e-01 1.13719992e-01]] cellpar = Cell([[7.035158152368442, 1.2129531887405616e-17, 0.9685158632150203], [2.2864117249593564e-17, 6.755471900628905, 6.176248116526807e-17], [-4.650555073197841, 3.1420829692917594e-17, 2.8808919201999696]]) forces = [[ 1.84714397e-09 -1.30760592e-26 -1.19747412e-09] [-1.84714397e-09 1.30760592e-26 1.19747412e-09] [ 1.84714397e-09 -1.30760592e-26 -1.19747412e-09] [-1.84714397e-09 1.30760592e-26 1.19747412e-09]] stress = [-1.85840575e-11 2.28717913e-11 -2.28620394e-11 7.33516837e-27 -1.63252875e-12 2.74223074e-28] energy per atom = -2.713326021439962 =============================================== 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.