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 15:28:33 -10.868582 1.029792 BFGS: 1 15:28:33 -10.841268 2.246427 BFGS: 2 15:28:33 -10.892003 0.480600 BFGS: 3 15:28:33 -10.903743 0.469809 BFGS: 4 15:28:33 -10.957671 0.758266 BFGS: 5 15:28:33 -11.004243 0.931206 BFGS: 6 15:28:33 -11.046547 1.057200 BFGS: 7 15:28:33 -11.085092 1.075307 BFGS: 8 15:28:33 -11.119765 1.024387 BFGS: 9 15:28:33 -11.150402 0.933179 BFGS: 10 15:28:33 -11.176989 0.823290 BFGS: 11 15:28:33 -11.199703 0.709950 BFGS: 12 15:28:33 -11.218864 0.602724 BFGS: 13 15:28:33 -11.234856 0.506616 BFGS: 14 15:28:33 -11.248071 0.423358 BFGS: 15 15:28:33 -11.258876 0.352593 BFGS: 16 15:28:33 -11.267596 0.292815 BFGS: 17 15:28:33 -11.274513 0.242021 BFGS: 18 15:28:33 -11.279872 0.198104 BFGS: 19 15:28:33 -11.283886 0.159040 BFGS: 20 15:28:33 -11.286737 0.122883 BFGS: 21 15:28:34 -11.288585 0.087558 BFGS: 22 15:28:34 -11.289571 0.050103 BFGS: 23 15:28:34 -11.289814 0.014640 BFGS: 24 15:28:34 -11.289821 0.003265 BFGS: 25 15:28:34 -11.289822 0.003193 BFGS: 26 15:28:34 -11.289823 0.004945 BFGS: 27 15:28:34 -11.289826 0.011263 BFGS: 28 15:28:34 -11.289834 0.021585 BFGS: 29 15:28:34 -11.289854 0.037458 BFGS: 30 15:28:34 -11.289897 0.060731 BFGS: 31 15:28:34 -11.289972 0.088095 BFGS: 32 15:28:34 -11.290086 0.100734 BFGS: 33 15:28:34 -11.290252 0.061357 BFGS: 34 15:28:34 -11.290304 0.001260 BFGS: 35 15:28:34 -11.290314 0.015616 BFGS: 36 15:28:34 -11.290317 0.004167 BFGS: 37 15:28:34 -11.290318 0.001290 BFGS: 38 15:28:34 -11.290318 0.001489 BFGS: 39 15:28:34 -11.290319 0.002586 BFGS: 40 15:28:34 -11.290319 0.005142 BFGS: 41 15:28:34 -11.290320 0.009429 BFGS: 42 15:28:34 -11.290324 0.015449 BFGS: 43 15:28:34 -11.290330 0.023135 BFGS: 44 15:28:34 -11.290344 0.028737 BFGS: 45 15:28:34 -11.290365 0.008748 BFGS: 46 15:28:34 -11.290367 0.001158 BFGS: 47 15:28:34 -11.290368 0.003289 BFGS: 48 15:28:34 -11.290368 0.001483 BFGS: 49 15:28:34 -11.290368 0.000914 BFGS: 50 15:28:34 -11.290368 0.001940 BFGS: 51 15:28:34 -11.290368 0.003901 BFGS: 52 15:28:34 -11.290369 0.006739 BFGS: 53 15:28:34 -11.290370 0.011086 BFGS: 54 15:28:34 -11.290372 0.016895 BFGS: 55 15:28:34 -11.290376 0.021842 BFGS: 56 15:28:34 -11.290381 0.020420 BFGS: 57 15:28:34 -11.290386 0.014143 BFGS: 58 15:28:34 -11.290391 0.010769 BFGS: 59 15:28:34 -11.290393 0.009536 BFGS: 60 15:28:34 -11.290390 0.026813 BFGS: 61 15:28:34 -11.290395 0.003544 BFGS: 62 15:28:34 -11.290395 0.001048 BFGS: 63 15:28:34 -11.290396 0.005030 BFGS: 64 15:28:34 -11.290396 0.000944 BFGS: 65 15:28:34 -11.290396 0.000686 BFGS: 66 15:28:34 -11.290396 0.000339 BFGS: 67 15:28:34 -11.290396 0.000339 BFGS: 68 15:28:34 -11.290396 0.000908 BFGS: 69 15:28:34 -11.290396 0.001661 BFGS: 70 15:28:34 -11.290396 0.002685 BFGS: 71 15:28:34 -11.290396 0.003682 BFGS: 72 15:28:34 -11.290397 0.004640 BFGS: 73 15:28:34 -11.290397 0.005173 BFGS: 74 15:28:34 -11.290398 0.004277 BFGS: 75 15:28:34 -11.290398 0.000406 BFGS: 76 15:28:34 -11.290398 0.000113 BFGS: 77 15:28:34 -11.290398 0.000102 BFGS: 78 15:28:34 -11.290398 0.000009 BFGS: 79 15:28:34 -11.290398 0.000001 BFGS: 80 15:28:34 -11.290398 0.000000 BFGS: 81 15:28:34 -11.290398 0.000000 Minimization converged after 81 steps. Maximum force component: 3.877889803216342e-09 eV/Angstrom Maximum stress component: 6.927839191317684e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[8.92124687e-02 5.08845287e-34 1.33818703e-01] [9.10787531e-01 4.74922268e-33 8.66181297e-01] [5.89212469e-01 5.00000000e-01 1.33818703e-01] [4.10787531e-01 5.00000000e-01 8.66181297e-01]] cellpar = Cell([[7.864845849809433, 9.411379437823836e-18, -0.17410455714445117], [6.5523955998855075e-18, 4.541883344453064, -1.9126209880481352e-17], [-5.140339675422968, -2.5061157920345694e-17, 4.763971402691224]]) forces = [[ 4.16618255e-12 1.57741107e-26 -3.87788980e-09] [-4.16618255e-12 -1.57741107e-26 3.87788980e-09] [ 4.16618255e-12 1.57741107e-26 -3.87788980e-09] [-4.16618255e-12 -1.57741107e-26 3.87788980e-09]] stress = [-2.73006560e-12 5.28880742e-12 6.92783919e-11 1.18352389e-27 6.27500607e-12 7.63161992e-30] energy per atom = -2.7139570188649635 =============================================== ==== 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 15:28:35 -8.046105 2.133939 BFGS: 1 15:28:35 -8.143906 2.233128 BFGS: 2 15:28:35 -8.387959 2.250231 BFGS: 3 15:28:35 -8.627635 2.099500 BFGS: 4 15:28:35 -8.855146 1.937868 BFGS: 5 15:28:35 -9.065224 1.752585 BFGS: 6 15:28:35 -9.264487 1.610471 BFGS: 7 15:28:35 -9.459225 1.474155 BFGS: 8 15:28:35 -9.635220 1.310366 BFGS: 9 15:28:35 -9.795670 1.151115 BFGS: 10 15:28:35 -9.941644 1.005683 BFGS: 11 15:28:35 -10.074349 0.873485 BFGS: 12 15:28:35 -10.194903 0.789455 BFGS: 13 15:28:36 -10.304337 0.716934 BFGS: 14 15:28:36 -10.403600 0.650599 BFGS: 15 15:28:36 -10.493565 0.589953 BFGS: 16 15:28:36 -10.575033 0.534536 BFGS: 17 15:28:36 -10.648742 0.483922 BFGS: 18 15:28:36 -10.715367 0.437718 BFGS: 19 15:28:36 -10.775527 0.395558 BFGS: 20 15:28:36 -10.829762 0.357129 BFGS: 21 15:28:36 -10.878609 0.322109 BFGS: 22 15:28:36 -10.922557 0.294670 BFGS: 23 15:28:36 -10.962050 0.275891 BFGS: 24 15:28:36 -10.997493 0.257805 BFGS: 25 15:28:36 -11.029253 0.240429 BFGS: 26 15:28:36 -11.057665 0.223769 BFGS: 27 15:28:36 -11.083036 0.207829 BFGS: 28 15:28:36 -11.105643 0.192607 BFGS: 29 15:28:36 -11.125738 0.178097 BFGS: 30 15:28:36 -11.143552 0.164289 BFGS: 31 15:28:36 -11.159297 0.151170 BFGS: 32 15:28:36 -11.173171 0.138721 BFGS: 33 15:28:36 -11.185353 0.126923 BFGS: 34 15:28:36 -11.196006 0.115754 BFGS: 35 15:28:36 -11.205279 0.105528 BFGS: 36 15:28:36 -11.213308 0.104020 BFGS: 37 15:28:36 -11.220218 0.101348 BFGS: 38 15:28:36 -11.226122 0.097623 BFGS: 39 15:28:36 -11.231123 0.092939 BFGS: 40 15:28:36 -11.235314 0.087372 BFGS: 41 15:28:36 -11.238782 0.080977 BFGS: 42 15:28:36 -11.241603 0.073789 BFGS: 43 15:28:36 -11.243848 0.065811 BFGS: 44 15:28:36 -11.245581 0.057003 BFGS: 45 15:28:36 -11.246860 0.047256 BFGS: 46 15:28:36 -11.247739 0.036330 BFGS: 47 15:28:36 -11.248265 0.023674 BFGS: 48 15:28:36 -11.248481 0.009945 BFGS: 49 15:28:36 -11.248493 0.010121 BFGS: 50 15:28:36 -11.248496 0.010189 BFGS: 51 15:28:36 -11.248506 0.010303 BFGS: 52 15:28:36 -11.248528 0.010449 BFGS: 53 15:28:36 -11.248607 0.010712 BFGS: 54 15:28:36 -11.248825 0.018608 BFGS: 55 15:28:36 -11.249214 0.011331 BFGS: 56 15:28:36 -11.249737 0.034562 BFGS: 57 15:28:36 -11.250294 0.081965 BFGS: 58 15:28:36 -11.250830 0.125503 BFGS: 59 15:28:36 -11.251364 0.162633 BFGS: 60 15:28:36 -11.251904 0.192965 BFGS: 61 15:28:36 -11.252454 0.216301 BFGS: 62 15:28:36 -11.253013 0.232581 BFGS: 63 15:28:36 -11.253580 0.241897 BFGS: 64 15:28:36 -11.254146 0.244582 BFGS: 65 15:28:36 -11.254705 0.241274 BFGS: 66 15:28:36 -11.255244 0.232868 BFGS: 67 15:28:36 -11.255753 0.220315 BFGS: 68 15:28:36 -11.256222 0.204405 BFGS: 69 15:28:36 -11.256642 0.185658 BFGS: 70 15:28:36 -11.257006 0.164331 BFGS: 71 15:28:36 -11.257309 0.140503 BFGS: 72 15:28:36 -11.257548 0.114169 BFGS: 73 15:28:36 -11.257725 0.085394 BFGS: 74 15:28:36 -11.257850 0.054888 BFGS: 75 15:28:36 -11.257951 0.028524 BFGS: 76 15:28:36 -11.258066 0.030037 BFGS: 77 15:28:36 -11.258259 0.044702 BFGS: 78 15:28:36 -11.258477 0.050163 BFGS: 79 15:28:36 -11.258724 0.045576 BFGS: 80 15:28:36 -11.259009 0.034003 BFGS: 81 15:28:36 -11.259352 0.021044 BFGS: 82 15:28:36 -11.259794 0.035470 BFGS: 83 15:28:36 -11.260431 0.087123 BFGS: 84 15:28:36 -11.261612 0.245606 BFGS: 85 15:28:36 -11.262634 0.117945 BFGS: 86 15:28:36 -11.264305 0.272086 BFGS: 87 15:28:36 -11.265634 0.245132 BFGS: 88 15:28:36 -11.266951 0.209852 BFGS: 89 15:28:36 -11.268269 0.200605 BFGS: 90 15:28:36 -11.269568 0.168454 BFGS: 91 15:28:36 -11.270860 0.186714 BFGS: 92 15:28:36 -11.272092 0.131277 BFGS: 93 15:28:36 -11.273299 0.160964 BFGS: 94 15:28:36 -11.274417 0.125482 BFGS: 95 15:28:36 -11.275455 0.137637 BFGS: 96 15:28:36 -11.276367 0.111888 BFGS: 97 15:28:36 -11.277134 0.125314 BFGS: 98 15:28:36 -11.277718 0.091314 BFGS: 99 15:28:36 -11.278093 0.133715 BFGS: 100 15:28:36 -11.278231 0.023822 BFGS: 101 15:28:36 -11.278310 0.134471 BFGS: 102 15:28:36 -11.278434 0.148160 BFGS: 103 15:28:36 -11.279265 0.203060 BFGS: 104 15:28:36 -11.279789 0.136746 BFGS: 105 15:28:36 -11.280118 0.202942 BFGS: 106 15:28:36 -11.280311 0.119050 BFGS: 107 15:28:36 -11.280678 0.103952 BFGS: 108 15:28:36 -11.280916 0.078257 BFGS: 109 15:28:36 -11.281087 0.083400 BFGS: 110 15:28:36 -11.281198 0.037194 BFGS: 111 15:28:36 -11.281146 0.222031 BFGS: 112 15:28:36 -11.281371 0.006627 BFGS: 113 15:28:36 -11.281442 0.007144 BFGS: 114 15:28:36 -11.281425 0.172335 BFGS: 115 15:28:36 -11.281527 0.015080 BFGS: 116 15:28:36 -11.281562 0.006218 BFGS: 117 15:28:36 -11.281541 0.134688 BFGS: 118 15:28:36 -11.281602 0.007265 BFGS: 119 15:28:36 -11.281620 0.012353 BFGS: 120 15:28:36 -11.281623 0.102686 BFGS: 121 15:28:36 -11.281658 0.010610 BFGS: 122 15:28:37 -11.281672 0.011909 BFGS: 123 15:28:37 -11.281681 0.085705 BFGS: 124 15:28:37 -11.281708 0.005643 BFGS: 125 15:28:37 -11.281722 0.006199 BFGS: 126 15:28:37 -11.281724 0.085341 BFGS: 127 15:28:37 -11.281751 0.004232 BFGS: 128 15:28:37 -11.281765 0.005280 BFGS: 129 15:28:37 -11.281763 0.087736 BFGS: 130 15:28:37 -11.281789 0.004651 BFGS: 131 15:28:37 -11.281802 0.005956 BFGS: 132 15:28:37 -11.281805 0.087357 BFGS: 133 15:28:37 -11.281830 0.005909 BFGS: 134 15:28:37 -11.281846 0.008319 BFGS: 135 15:28:37 -11.281861 0.084723 BFGS: 136 15:28:37 -11.281888 0.009907 BFGS: 137 15:28:37 -11.281913 0.008723 BFGS: 138 15:28:37 -11.281948 0.080744 BFGS: 139 15:28:37 -11.281993 0.019727 BFGS: 140 15:28:37 -11.282083 0.041795 BFGS: 141 15:28:37 -11.282110 0.119857 BFGS: 142 15:28:37 -11.282232 0.019443 BFGS: 143 15:28:37 -11.282348 0.053413 BFGS: 144 15:28:37 -11.282391 0.132149 BFGS: 145 15:28:37 -11.282538 0.034373 BFGS: 146 15:28:37 -11.282672 0.056232 BFGS: 147 15:28:37 -11.282757 0.107598 BFGS: 148 15:28:37 -11.282931 0.041358 BFGS: 149 15:28:37 -11.282994 0.101027 BFGS: 150 15:28:37 -11.283139 0.022313 BFGS: 151 15:28:37 -11.283164 0.089914 BFGS: 152 15:28:37 -11.283222 0.009289 BFGS: 153 15:28:37 -11.283249 0.013782 BFGS: 154 15:28:37 -11.283259 0.023275 BFGS: 155 15:28:37 -11.283262 0.005492 BFGS: 156 15:28:37 -11.283263 0.004724 BFGS: 157 15:28:37 -11.283263 0.004855 BFGS: 158 15:28:37 -11.283264 0.005089 BFGS: 159 15:28:37 -11.283266 0.005647 BFGS: 160 15:28:37 -11.283272 0.006879 BFGS: 161 15:28:37 -11.283289 0.009639 BFGS: 162 15:28:37 -11.283337 0.016330 BFGS: 163 15:28:37 -11.283458 0.025276 BFGS: 164 15:28:37 -11.283616 0.023190 BFGS: 165 15:28:37 -11.283802 0.019084 BFGS: 166 15:28:37 -11.284004 0.019484 BFGS: 167 15:28:37 -11.284220 0.017337 BFGS: 168 15:28:37 -11.284444 0.017693 BFGS: 169 15:28:37 -11.284676 0.011683 BFGS: 170 15:28:37 -11.284902 0.020324 BFGS: 171 15:28:37 -11.285138 0.006213 BFGS: 172 15:28:37 -11.285350 0.015324 BFGS: 173 15:28:37 -11.285564 0.005037 BFGS: 174 15:28:37 -11.285760 0.006021 BFGS: 175 15:28:37 -11.285947 0.008634 BFGS: 176 15:28:37 -11.286103 0.009304 BFGS: 177 15:28:37 -11.286217 0.029536 BFGS: 178 15:28:37 -11.286290 0.024237 BFGS: 179 15:28:37 -11.286329 0.053659 BFGS: 180 15:28:37 -11.286353 0.020373 BFGS: 181 15:28:37 -11.286391 0.003654 BFGS: 182 15:28:37 -11.286478 0.051085 BFGS: 183 15:28:37 -11.286539 0.058831 BFGS: 184 15:28:37 -11.286630 0.024916 BFGS: 185 15:28:37 -11.286644 0.004231 BFGS: 186 15:28:37 -11.286646 0.006984 BFGS: 187 15:28:37 -11.286647 0.001684 BFGS: 188 15:28:37 -11.286647 0.001223 BFGS: 189 15:28:37 -11.286647 0.001600 BFGS: 190 15:28:37 -11.286648 0.001925 BFGS: 191 15:28:37 -11.286648 0.002813 BFGS: 192 15:28:37 -11.286648 0.004167 BFGS: 193 15:28:37 -11.286648 0.006560 BFGS: 194 15:28:37 -11.286648 0.010435 BFGS: 195 15:28:37 -11.286650 0.016980 BFGS: 196 15:28:37 -11.286656 0.028341 BFGS: 197 15:28:37 -11.286709 0.038456 BFGS: 198 15:28:37 -11.286717 0.008829 BFGS: 199 15:28:37 -11.286724 0.058327 BFGS: 200 15:28:37 -11.286735 0.013754 BFGS: 201 15:28:37 -11.286739 0.024752 BFGS: 202 15:28:37 -11.286742 0.039685 BFGS: 203 15:28:37 -11.286746 0.040719 BFGS: 204 15:28:37 -11.286779 0.054404 BFGS: 205 15:28:37 -11.286811 0.020082 BFGS: 206 15:28:37 -11.286792 0.118968 BFGS: 207 15:28:37 -11.286854 0.008099 BFGS: 208 15:28:37 -11.286878 0.004301 BFGS: 209 15:28:37 -11.286766 0.167861 BFGS: 210 15:28:37 -11.286894 0.005916 BFGS: 211 15:28:37 -11.286905 0.011794 BFGS: 212 15:28:37 -11.286791 0.168775 BFGS: 213 15:28:37 -11.286920 0.013385 BFGS: 214 15:28:37 -11.286931 0.017901 BFGS: 215 15:28:37 -11.286827 0.166867 BFGS: 216 15:28:37 -11.286947 0.018545 BFGS: 217 15:28:37 -11.286959 0.022164 BFGS: 218 15:28:37 -11.286869 0.162307 BFGS: 219 15:28:37 -11.286978 0.021338 BFGS: 220 15:28:37 -11.286990 0.024329 BFGS: 221 15:28:37 -11.286910 0.158664 BFGS: 222 15:28:37 -11.287012 0.021999 BFGS: 223 15:28:37 -11.287025 0.024572 BFGS: 224 15:28:37 -11.286952 0.156253 BFGS: 225 15:28:37 -11.287049 0.021069 BFGS: 226 15:28:37 -11.287064 0.023535 BFGS: 227 15:28:37 -11.286993 0.155358 BFGS: 228 15:28:37 -11.287089 0.019456 BFGS: 229 15:28:38 -11.287104 0.022079 BFGS: 230 15:28:38 -11.287032 0.155718 BFGS: 231 15:28:38 -11.287130 0.017979 BFGS: 232 15:28:38 -11.287146 0.020858 BFGS: 233 15:28:38 -11.287071 0.156770 BFGS: 234 15:28:38 -11.287171 0.017022 BFGS: 235 15:28:38 -11.287187 0.020107 BFGS: 236 15:28:38 -11.287109 0.158027 BFGS: 237 15:28:38 -11.287213 0.016559 BFGS: 238 15:28:38 -11.287229 0.019739 BFGS: 239 15:28:38 -11.287147 0.159219 BFGS: 240 15:28:38 -11.287253 0.016378 BFGS: 241 15:28:38 -11.287269 0.019549 BFGS: 242 15:28:38 -11.287185 0.160265 BFGS: 243 15:28:38 -11.287293 0.016265 BFGS: 244 15:28:38 -11.287309 0.019363 BFGS: 245 15:28:38 -11.287221 0.161195 BFGS: 246 15:28:38 -11.287333 0.016094 BFGS: 247 15:28:38 -11.287348 0.019087 BFGS: 248 15:28:38 -11.287257 0.162072 BFGS: 249 15:28:38 -11.287371 0.015822 BFGS: 250 15:28:38 -11.287386 0.018701 BFGS: 251 15:28:38 -11.287291 0.162947 BFGS: 252 15:28:38 -11.287408 0.015461 BFGS: 253 15:28:38 -11.287423 0.018224 BFGS: 254 15:28:38 -11.287324 0.163844 BFGS: 255 15:28:38 -11.287444 0.015043 BFGS: 256 15:28:38 -11.287458 0.017688 BFGS: 257 15:28:38 -11.287354 0.164760 BFGS: 258 15:28:38 -11.287478 0.014596 BFGS: 259 15:28:38 -11.287491 0.017118 BFGS: 260 15:28:38 -11.287383 0.165679 BFGS: 261 15:28:38 -11.287510 0.014138 BFGS: 262 15:28:38 -11.287523 0.016532 BFGS: 263 15:28:38 -11.287411 0.166579 BFGS: 264 15:28:38 -11.287541 0.013677 BFGS: 265 15:28:38 -11.287553 0.015936 BFGS: 266 15:28:38 -11.287436 0.167441 BFGS: 267 15:28:38 -11.287569 0.013214 BFGS: 268 15:28:38 -11.287581 0.015335 BFGS: 269 15:28:38 -11.287459 0.168251 BFGS: 270 15:28:38 -11.287596 0.012748 BFGS: 271 15:28:38 -11.287607 0.014729 BFGS: 272 15:28:38 -11.287481 0.168999 BFGS: 273 15:28:38 -11.287621 0.012278 BFGS: 274 15:28:38 -11.287631 0.014121 BFGS: 275 15:28:38 -11.287501 0.169682 BFGS: 276 15:28:38 -11.287644 0.011805 BFGS: 277 15:28:38 -11.287654 0.013510 BFGS: 278 15:28:38 -11.287519 0.170296 BFGS: 279 15:28:38 -11.287666 0.011328 BFGS: 280 15:28:38 -11.287674 0.012900 BFGS: 281 15:28:38 -11.287536 0.170842 BFGS: 282 15:28:38 -11.287685 0.010849 BFGS: 283 15:28:38 -11.287694 0.012293 BFGS: 284 15:28:38 -11.287551 0.171320 BFGS: 285 15:28:38 -11.287704 0.010369 BFGS: 286 15:28:38 -11.287711 0.011690 BFGS: 287 15:28:38 -11.287565 0.171732 BFGS: 288 15:28:38 -11.287720 0.009890 BFGS: 289 15:28:38 -11.287727 0.011095 BFGS: 290 15:28:38 -11.287578 0.172079 BFGS: 291 15:28:38 -11.287736 0.009414 BFGS: 292 15:28:38 -11.287742 0.010509 BFGS: 293 15:28:38 -11.287589 0.172365 BFGS: 294 15:28:38 -11.287749 0.008942 BFGS: 295 15:28:38 -11.287755 0.009933 BFGS: 296 15:28:38 -11.287600 0.172592 BFGS: 297 15:28:38 -11.287762 0.008475 BFGS: 298 15:28:38 -11.287767 0.009369 BFGS: 299 15:28:38 -11.287609 0.172763 BFGS: 300 15:28:38 -11.287774 0.008015 BFGS: 301 15:28:38 -11.287778 0.008819 BFGS: 302 15:28:38 -11.287618 0.172882 BFGS: 303 15:28:38 -11.287784 0.007562 BFGS: 304 15:28:38 -11.287788 0.008283 BFGS: 305 15:28:38 -11.287625 0.172952 BFGS: 306 15:28:38 -11.287793 0.007119 BFGS: 307 15:28:38 -11.287797 0.007762 BFGS: 308 15:28:38 -11.287632 0.172978 BFGS: 309 15:28:38 -11.287802 0.006685 BFGS: 310 15:28:38 -11.287806 0.007257 BFGS: 311 15:28:38 -11.287644 0.170403 BFGS: 312 15:28:38 -11.287810 0.006289 BFGS: 313 15:28:38 -11.287813 0.006847 BFGS: 314 15:28:38 -11.287655 0.168091 BFGS: 315 15:28:38 -11.287817 0.006006 BFGS: 316 15:28:38 -11.287820 0.006554 BFGS: 317 15:28:38 -11.287681 0.158336 BFGS: 318 15:28:38 -11.287823 0.005889 BFGS: 319 15:28:38 -11.287826 0.006555 BFGS: 320 15:28:38 -11.287720 0.140434 BFGS: 321 15:28:38 -11.287830 0.006230 BFGS: 322 15:28:38 -11.287832 0.007209 BFGS: 323 15:28:38 -11.287774 0.109955 BFGS: 324 15:28:38 -11.287836 0.007608 BFGS: 325 15:28:38 -11.287838 0.009282 BFGS: 326 15:28:38 -11.287824 0.068923 BFGS: 327 15:28:38 -11.287842 0.011495 BFGS: 328 15:28:38 -11.287844 0.014143 BFGS: 329 15:28:38 -11.287845 0.036724 BFGS: 330 15:28:38 -11.287848 0.018949 BFGS: 331 15:28:38 -11.287850 0.017343 BFGS: 332 15:28:38 -11.287859 0.016319 BFGS: 333 15:28:38 -11.287863 0.009161 BFGS: 334 15:28:38 -11.287866 0.018613 BFGS: 335 15:28:38 -11.287871 0.005910 BFGS: 336 15:28:38 -11.287867 0.031606 BFGS: 337 15:28:38 -11.287872 0.002637 BFGS: 338 15:28:38 -11.287873 0.000333 BFGS: 339 15:28:38 -11.287868 0.029769 BFGS: 340 15:28:39 -11.287873 0.000101 BFGS: 341 15:28:39 -11.287873 0.000814 BFGS: 342 15:28:39 -11.287873 0.012563 BFGS: 343 15:28:39 -11.287874 0.001549 BFGS: 344 15:28:39 -11.287874 0.002129 BFGS: 345 15:28:39 -11.287874 0.004185 BFGS: 346 15:28:39 -11.287874 0.002326 BFGS: 347 15:28:39 -11.287874 0.000196 BFGS: 348 15:28:39 -11.287874 0.000110 BFGS: 349 15:28:39 -11.287874 0.000053 BFGS: 350 15:28:39 -11.287874 0.000001 BFGS: 351 15:28:39 -11.287874 0.000000 BFGS: 352 15:28:39 -11.287874 0.000000 Minimization converged after 352 steps. Maximum force component: 3.4378645194451275e-09 eV/Angstrom Maximum stress component: 4.429623950713799e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[6.74948887e-09 5.92991037e-33 8.86280013e-01] [9.99999993e-01 0.00000000e+00 1.13719987e-01] [5.00000007e-01 5.00000000e-01 8.86280013e-01] [4.99999993e-01 5.00000000e-01 1.13719987e-01]] cellpar = Cell([[7.035160126385185, -2.8836273151116926e-17, 0.9685022096088767], [-2.5584619528046027e-17, 6.755471897785317, -1.4695596654871689e-16], [-4.650549505028896, -8.764872718244032e-17, 2.880900902121272]]) forces = [[ 3.43786452e-09 7.78215877e-26 -2.55956537e-09] [-3.43786452e-09 -7.78215877e-26 2.55956537e-09] [ 3.43786452e-09 7.78215877e-26 -2.55956537e-09] [-3.43786452e-09 -7.78215877e-26 2.55956537e-09]] stress = [-4.42962395e-11 1.80118063e-11 -3.70963872e-11 2.28354583e-29 1.64561762e-11 -2.14273673e-28] energy per atom = -2.713326021439941 =============================================== 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.