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 09:38:25 -10.868582 1.029792 BFGS: 1 09:38:25 -10.841268 2.246427 BFGS: 2 09:38:25 -10.892003 0.480600 BFGS: 3 09:38:25 -10.903743 0.469809 BFGS: 4 09:38:25 -10.957671 0.758266 BFGS: 5 09:38:25 -11.004243 0.931206 BFGS: 6 09:38:25 -11.046547 1.057200 BFGS: 7 09:38:25 -11.085092 1.075307 BFGS: 8 09:38:25 -11.119765 1.024387 BFGS: 9 09:38:25 -11.150402 0.933179 BFGS: 10 09:38:25 -11.176989 0.823290 BFGS: 11 09:38:25 -11.199703 0.709950 BFGS: 12 09:38:25 -11.218864 0.602724 BFGS: 13 09:38:25 -11.234856 0.506616 BFGS: 14 09:38:25 -11.248071 0.423358 BFGS: 15 09:38:25 -11.258876 0.352593 BFGS: 16 09:38:25 -11.267596 0.292815 BFGS: 17 09:38:25 -11.274513 0.242021 BFGS: 18 09:38:25 -11.279872 0.198104 BFGS: 19 09:38:25 -11.283886 0.159040 BFGS: 20 09:38:25 -11.286737 0.122883 BFGS: 21 09:38:25 -11.288585 0.087558 BFGS: 22 09:38:25 -11.289571 0.050103 BFGS: 23 09:38:25 -11.289814 0.014640 BFGS: 24 09:38:25 -11.289821 0.003265 BFGS: 25 09:38:25 -11.289822 0.003193 BFGS: 26 09:38:25 -11.289823 0.004945 BFGS: 27 09:38:25 -11.289826 0.011263 BFGS: 28 09:38:25 -11.289834 0.021585 BFGS: 29 09:38:25 -11.289854 0.037458 BFGS: 30 09:38:25 -11.289897 0.060731 BFGS: 31 09:38:25 -11.289972 0.088095 BFGS: 32 09:38:25 -11.290086 0.100734 BFGS: 33 09:38:25 -11.290252 0.061357 BFGS: 34 09:38:25 -11.290304 0.001260 BFGS: 35 09:38:25 -11.290314 0.015616 BFGS: 36 09:38:25 -11.290317 0.004167 BFGS: 37 09:38:25 -11.290318 0.001290 BFGS: 38 09:38:25 -11.290318 0.001489 BFGS: 39 09:38:25 -11.290319 0.002586 BFGS: 40 09:38:25 -11.290319 0.005142 BFGS: 41 09:38:25 -11.290320 0.009429 BFGS: 42 09:38:26 -11.290324 0.015449 BFGS: 43 09:38:26 -11.290330 0.023135 BFGS: 44 09:38:26 -11.290344 0.028737 BFGS: 45 09:38:26 -11.290365 0.008748 BFGS: 46 09:38:26 -11.290367 0.001158 BFGS: 47 09:38:26 -11.290368 0.003289 BFGS: 48 09:38:26 -11.290368 0.001483 BFGS: 49 09:38:26 -11.290368 0.000914 BFGS: 50 09:38:26 -11.290368 0.001940 BFGS: 51 09:38:26 -11.290368 0.003901 BFGS: 52 09:38:26 -11.290369 0.006739 BFGS: 53 09:38:26 -11.290370 0.011086 BFGS: 54 09:38:26 -11.290372 0.016895 BFGS: 55 09:38:26 -11.290376 0.021842 BFGS: 56 09:38:26 -11.290381 0.020420 BFGS: 57 09:38:26 -11.290386 0.014143 BFGS: 58 09:38:26 -11.290391 0.010769 BFGS: 59 09:38:26 -11.290393 0.009536 BFGS: 60 09:38:26 -11.290390 0.026813 BFGS: 61 09:38:26 -11.290395 0.003544 BFGS: 62 09:38:26 -11.290395 0.001048 BFGS: 63 09:38:26 -11.290396 0.005030 BFGS: 64 09:38:26 -11.290396 0.000944 BFGS: 65 09:38:26 -11.290396 0.000686 BFGS: 66 09:38:26 -11.290396 0.000339 BFGS: 67 09:38:26 -11.290396 0.000339 BFGS: 68 09:38:26 -11.290396 0.000908 BFGS: 69 09:38:26 -11.290396 0.001661 BFGS: 70 09:38:26 -11.290396 0.002685 BFGS: 71 09:38:26 -11.290396 0.003682 BFGS: 72 09:38:26 -11.290397 0.004640 BFGS: 73 09:38:26 -11.290397 0.005173 BFGS: 74 09:38:26 -11.290398 0.004277 BFGS: 75 09:38:26 -11.290398 0.000406 BFGS: 76 09:38:26 -11.290398 0.000113 BFGS: 77 09:38:26 -11.290398 0.000102 BFGS: 78 09:38:26 -11.290398 0.000009 BFGS: 79 09:38:26 -11.290398 0.000001 BFGS: 80 09:38:26 -11.290398 0.000000 BFGS: 81 09:38:26 -11.290398 0.000000 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 09:38:27 -8.046105 2.133939 BFGS: 1 09:38:27 -8.143906 2.233128 BFGS: 2 09:38:27 -8.387959 2.250231 BFGS: 3 09:38:27 -8.627635 2.099500 BFGS: 4 09:38:27 -8.855146 1.937868 BFGS: 5 09:38:27 -9.065224 1.752585 BFGS: 6 09:38:27 -9.264487 1.610471 BFGS: 7 09:38:28 -9.459225 1.474155 BFGS: 8 09:38:28 -9.635220 1.310366 BFGS: 9 09:38:28 -9.795670 1.151115 BFGS: 10 09:38:28 -9.941644 1.005683 BFGS: 11 09:38:28 -10.074349 0.873485 BFGS: 12 09:38:28 -10.194903 0.789455 BFGS: 13 09:38:28 -10.304337 0.716934 BFGS: 14 09:38:28 -10.403600 0.650599 BFGS: 15 09:38:28 -10.493565 0.589953 BFGS: 16 09:38:28 -10.575033 0.534536 BFGS: 17 09:38:28 -10.648742 0.483922 BFGS: 18 09:38:28 -10.715367 0.437718 BFGS: 19 09:38:28 -10.775527 0.395558 BFGS: 20 09:38:28 -10.829762 0.357129 BFGS: 21 09:38:28 -10.878609 0.322109 BFGS: 22 09:38:28 -10.922557 0.294670 BFGS: 23 09:38:28 -10.962050 0.275891 BFGS: 24 09:38:28 -10.997493 0.257805 BFGS: 25 09:38:28 -11.029253 0.240429 BFGS: 26 09:38:28 -11.057665 0.223769 BFGS: 27 09:38:28 -11.083036 0.207829 BFGS: 28 09:38:28 -11.105643 0.192607 BFGS: 29 09:38:28 -11.125738 0.178097 BFGS: 30 09:38:28 -11.143552 0.164289 BFGS: 31 09:38:28 -11.159297 0.151170 BFGS: 32 09:38:28 -11.173171 0.138721 BFGS: 33 09:38:28 -11.185353 0.126923 BFGS: 34 09:38:28 -11.196006 0.115754 BFGS: 35 09:38:28 -11.205279 0.105528 BFGS: 36 09:38:28 -11.213308 0.104020 BFGS: 37 09:38:28 -11.220218 0.101348 BFGS: 38 09:38:28 -11.226122 0.097623 BFGS: 39 09:38:28 -11.231123 0.092939 BFGS: 40 09:38:28 -11.235314 0.087372 BFGS: 41 09:38:28 -11.238782 0.080977 BFGS: 42 09:38:28 -11.241603 0.073789 BFGS: 43 09:38:28 -11.243848 0.065811 BFGS: 44 09:38:28 -11.245581 0.057003 BFGS: 45 09:38:28 -11.246860 0.047256 BFGS: 46 09:38:28 -11.247739 0.036330 BFGS: 47 09:38:28 -11.248265 0.023674 BFGS: 48 09:38:28 -11.248481 0.009945 BFGS: 49 09:38:28 -11.248493 0.010121 BFGS: 50 09:38:28 -11.248496 0.010189 BFGS: 51 09:38:28 -11.248506 0.010303 BFGS: 52 09:38:28 -11.248528 0.010449 BFGS: 53 09:38:28 -11.248607 0.010712 BFGS: 54 09:38:28 -11.248825 0.018608 BFGS: 55 09:38:28 -11.249214 0.011331 BFGS: 56 09:38:28 -11.249737 0.034562 BFGS: 57 09:38:28 -11.250294 0.081965 BFGS: 58 09:38:28 -11.250830 0.125503 BFGS: 59 09:38:28 -11.251364 0.162633 BFGS: 60 09:38:28 -11.251904 0.192965 BFGS: 61 09:38:28 -11.252454 0.216301 BFGS: 62 09:38:28 -11.253013 0.232581 BFGS: 63 09:38:28 -11.253580 0.241897 BFGS: 64 09:38:28 -11.254146 0.244582 BFGS: 65 09:38:28 -11.254705 0.241274 BFGS: 66 09:38:28 -11.255244 0.232868 BFGS: 67 09:38:28 -11.255753 0.220315 BFGS: 68 09:38:28 -11.256222 0.204405 BFGS: 69 09:38:28 -11.256642 0.185658 BFGS: 70 09:38:28 -11.257006 0.164331 BFGS: 71 09:38:28 -11.257309 0.140503 BFGS: 72 09:38:28 -11.257548 0.114169 BFGS: 73 09:38:28 -11.257725 0.085394 BFGS: 74 09:38:28 -11.257850 0.054888 BFGS: 75 09:38:28 -11.257951 0.028524 BFGS: 76 09:38:28 -11.258066 0.030037 BFGS: 77 09:38:28 -11.258259 0.044702 BFGS: 78 09:38:28 -11.258477 0.050163 BFGS: 79 09:38:28 -11.258724 0.045576 BFGS: 80 09:38:29 -11.259009 0.034003 BFGS: 81 09:38:29 -11.259352 0.021044 BFGS: 82 09:38:29 -11.259794 0.035470 BFGS: 83 09:38:29 -11.260431 0.087123 BFGS: 84 09:38:29 -11.261612 0.245606 BFGS: 85 09:38:29 -11.262634 0.117945 BFGS: 86 09:38:29 -11.264305 0.272086 BFGS: 87 09:38:29 -11.265634 0.245132 BFGS: 88 09:38:29 -11.266951 0.209852 BFGS: 89 09:38:29 -11.268269 0.200605 BFGS: 90 09:38:29 -11.269568 0.168454 BFGS: 91 09:38:29 -11.270860 0.186714 BFGS: 92 09:38:29 -11.272092 0.131277 BFGS: 93 09:38:29 -11.273299 0.160964 BFGS: 94 09:38:29 -11.274417 0.125482 BFGS: 95 09:38:29 -11.275455 0.137637 BFGS: 96 09:38:29 -11.276367 0.111888 BFGS: 97 09:38:29 -11.277134 0.125314 BFGS: 98 09:38:29 -11.277718 0.091314 BFGS: 99 09:38:29 -11.278093 0.133715 BFGS: 100 09:38:29 -11.278231 0.023822 BFGS: 101 09:38:29 -11.278310 0.134471 BFGS: 102 09:38:29 -11.278434 0.148160 BFGS: 103 09:38:29 -11.279265 0.203060 BFGS: 104 09:38:29 -11.279789 0.136746 BFGS: 105 09:38:29 -11.280118 0.202942 BFGS: 106 09:38:29 -11.280311 0.119050 BFGS: 107 09:38:29 -11.280678 0.103952 BFGS: 108 09:38:29 -11.280916 0.078257 BFGS: 109 09:38:29 -11.281087 0.083400 BFGS: 110 09:38:29 -11.281198 0.037194 BFGS: 111 09:38:29 -11.281146 0.222031 BFGS: 112 09:38:29 -11.281371 0.006627 BFGS: 113 09:38:29 -11.281442 0.007144 BFGS: 114 09:38:29 -11.281425 0.172335 BFGS: 115 09:38:29 -11.281527 0.015080 BFGS: 116 09:38:29 -11.281562 0.006218 BFGS: 117 09:38:29 -11.281541 0.134688 BFGS: 118 09:38:29 -11.281602 0.007265 BFGS: 119 09:38:29 -11.281620 0.012353 BFGS: 120 09:38:29 -11.281623 0.102686 BFGS: 121 09:38:29 -11.281658 0.010610 BFGS: 122 09:38:29 -11.281672 0.011909 BFGS: 123 09:38:29 -11.281681 0.085705 BFGS: 124 09:38:29 -11.281708 0.005643 BFGS: 125 09:38:29 -11.281722 0.006199 BFGS: 126 09:38:29 -11.281724 0.085341 BFGS: 127 09:38:29 -11.281751 0.004232 BFGS: 128 09:38:29 -11.281765 0.005280 BFGS: 129 09:38:29 -11.281763 0.087736 BFGS: 130 09:38:29 -11.281789 0.004651 BFGS: 131 09:38:29 -11.281802 0.005956 BFGS: 132 09:38:29 -11.281805 0.087357 BFGS: 133 09:38:29 -11.281830 0.005909 BFGS: 134 09:38:29 -11.281846 0.008319 BFGS: 135 09:38:29 -11.281861 0.084723 BFGS: 136 09:38:29 -11.281888 0.009907 BFGS: 137 09:38:29 -11.281913 0.008723 BFGS: 138 09:38:29 -11.281948 0.080744 BFGS: 139 09:38:29 -11.281993 0.019727 BFGS: 140 09:38:29 -11.282083 0.041795 BFGS: 141 09:38:29 -11.282110 0.119857 BFGS: 142 09:38:29 -11.282232 0.019443 BFGS: 143 09:38:29 -11.282348 0.053413 BFGS: 144 09:38:29 -11.282391 0.132149 BFGS: 145 09:38:29 -11.282538 0.034373 BFGS: 146 09:38:29 -11.282672 0.056232 BFGS: 147 09:38:29 -11.282757 0.107598 BFGS: 148 09:38:29 -11.282931 0.041358 BFGS: 149 09:38:29 -11.282994 0.101027 BFGS: 150 09:38:29 -11.283139 0.022313 BFGS: 151 09:38:29 -11.283164 0.089914 BFGS: 152 09:38:29 -11.283222 0.009289 BFGS: 153 09:38:29 -11.283249 0.013782 BFGS: 154 09:38:29 -11.283259 0.023275 BFGS: 155 09:38:29 -11.283262 0.005492 BFGS: 156 09:38:29 -11.283263 0.004724 BFGS: 157 09:38:29 -11.283263 0.004855 BFGS: 158 09:38:29 -11.283264 0.005089 BFGS: 159 09:38:29 -11.283266 0.005647 BFGS: 160 09:38:29 -11.283272 0.006879 BFGS: 161 09:38:29 -11.283289 0.009639 BFGS: 162 09:38:30 -11.283337 0.016330 BFGS: 163 09:38:30 -11.283458 0.025275 BFGS: 164 09:38:30 -11.283616 0.023190 BFGS: 165 09:38:30 -11.283802 0.019084 BFGS: 166 09:38:30 -11.284004 0.019484 BFGS: 167 09:38:30 -11.284220 0.017336 BFGS: 168 09:38:30 -11.284444 0.017693 BFGS: 169 09:38:30 -11.284676 0.011683 BFGS: 170 09:38:30 -11.284902 0.020324 BFGS: 171 09:38:30 -11.285138 0.006213 BFGS: 172 09:38:30 -11.285350 0.015324 BFGS: 173 09:38:30 -11.285564 0.005037 BFGS: 174 09:38:30 -11.285760 0.006021 BFGS: 175 09:38:30 -11.285947 0.008634 BFGS: 176 09:38:30 -11.286103 0.009304 BFGS: 177 09:38:30 -11.286217 0.029537 BFGS: 178 09:38:30 -11.286290 0.024237 BFGS: 179 09:38:30 -11.286329 0.053660 BFGS: 180 09:38:30 -11.286353 0.020374 BFGS: 181 09:38:30 -11.286391 0.003653 BFGS: 182 09:38:30 -11.286478 0.051085 BFGS: 183 09:38:30 -11.286539 0.058833 BFGS: 184 09:38:30 -11.286630 0.024918 BFGS: 185 09:38:30 -11.286644 0.004230 BFGS: 186 09:38:30 -11.286646 0.006984 BFGS: 187 09:38:30 -11.286647 0.001684 BFGS: 188 09:38:30 -11.286647 0.001223 BFGS: 189 09:38:30 -11.286647 0.001600 BFGS: 190 09:38:30 -11.286648 0.001925 BFGS: 191 09:38:30 -11.286648 0.002814 BFGS: 192 09:38:30 -11.286648 0.004167 BFGS: 193 09:38:30 -11.286648 0.006561 BFGS: 194 09:38:30 -11.286648 0.010435 BFGS: 195 09:38:30 -11.286650 0.016981 BFGS: 196 09:38:30 -11.286656 0.028343 BFGS: 197 09:38:30 -11.286709 0.038456 BFGS: 198 09:38:30 -11.286717 0.008828 BFGS: 199 09:38:30 -11.286724 0.058317 BFGS: 200 09:38:30 -11.286735 0.013756 BFGS: 201 09:38:30 -11.286739 0.024753 BFGS: 202 09:38:30 -11.286742 0.039675 BFGS: 203 09:38:30 -11.286746 0.040717 BFGS: 204 09:38:30 -11.286779 0.054430 BFGS: 205 09:38:30 -11.286811 0.020174 BFGS: 206 09:38:30 -11.286793 0.118360 BFGS: 207 09:38:30 -11.286854 0.008045 BFGS: 208 09:38:30 -11.286879 0.004435 BFGS: 209 09:38:30 -11.286765 0.168000 BFGS: 210 09:38:30 -11.286894 0.005949 BFGS: 211 09:38:30 -11.286905 0.011761 BFGS: 212 09:38:30 -11.286793 0.168323 BFGS: 213 09:38:30 -11.286920 0.013282 BFGS: 214 09:38:30 -11.286931 0.017801 BFGS: 215 09:38:30 -11.286828 0.166643 BFGS: 216 09:38:30 -11.286948 0.018419 BFGS: 217 09:38:30 -11.286959 0.022051 BFGS: 218 09:38:30 -11.286870 0.162221 BFGS: 219 09:38:30 -11.286978 0.021220 BFGS: 220 09:38:30 -11.286991 0.024228 BFGS: 221 09:38:30 -11.286911 0.158665 BFGS: 222 09:38:30 -11.287013 0.021912 BFGS: 223 09:38:30 -11.287026 0.024502 BFGS: 224 09:38:30 -11.286952 0.156301 BFGS: 225 09:38:30 -11.287050 0.021023 BFGS: 226 09:38:30 -11.287065 0.023503 BFGS: 227 09:38:30 -11.286993 0.155416 BFGS: 228 09:38:30 -11.287090 0.019446 BFGS: 229 09:38:30 -11.287105 0.022076 BFGS: 230 09:38:30 -11.287033 0.155763 BFGS: 231 09:38:30 -11.287131 0.017989 BFGS: 232 09:38:30 -11.287147 0.020868 BFGS: 233 09:38:30 -11.287072 0.156797 BFGS: 234 09:38:30 -11.287172 0.017036 BFGS: 235 09:38:30 -11.287188 0.020118 BFGS: 236 09:38:30 -11.287110 0.158041 BFGS: 237 09:38:30 -11.287213 0.016569 BFGS: 238 09:38:30 -11.287229 0.019744 BFGS: 239 09:38:30 -11.287148 0.159228 BFGS: 240 09:38:30 -11.287254 0.016380 BFGS: 241 09:38:30 -11.287270 0.019548 BFGS: 242 09:38:30 -11.287185 0.160274 BFGS: 243 09:38:30 -11.287294 0.016261 BFGS: 244 09:38:30 -11.287310 0.019356 BFGS: 245 09:38:30 -11.287222 0.161206 BFGS: 246 09:38:30 -11.287333 0.016086 BFGS: 247 09:38:30 -11.287349 0.019078 BFGS: 248 09:38:31 -11.287257 0.162086 BFGS: 249 09:38:31 -11.287372 0.015812 BFGS: 250 09:38:31 -11.287387 0.018690 BFGS: 251 09:38:31 -11.287291 0.162964 BFGS: 252 09:38:31 -11.287409 0.015452 BFGS: 253 09:38:31 -11.287423 0.018213 BFGS: 254 09:38:31 -11.287324 0.163862 BFGS: 255 09:38:31 -11.287444 0.015034 BFGS: 256 09:38:31 -11.287458 0.017677 BFGS: 257 09:38:31 -11.287355 0.164779 BFGS: 258 09:38:31 -11.287478 0.014588 BFGS: 259 09:38:31 -11.287492 0.017108 BFGS: 260 09:38:31 -11.287384 0.165697 BFGS: 261 09:38:31 -11.287511 0.014131 BFGS: 262 09:38:31 -11.287523 0.016522 BFGS: 263 09:38:31 -11.287411 0.166596 BFGS: 264 09:38:31 -11.287541 0.013669 BFGS: 265 09:38:31 -11.287553 0.015926 BFGS: 266 09:38:31 -11.287436 0.167456 BFGS: 267 09:38:31 -11.287570 0.013206 BFGS: 268 09:38:31 -11.287581 0.015325 BFGS: 269 09:38:31 -11.287460 0.168265 BFGS: 270 09:38:31 -11.287597 0.012740 BFGS: 271 09:38:31 -11.287607 0.014719 BFGS: 272 09:38:31 -11.287481 0.169012 BFGS: 273 09:38:31 -11.287622 0.012270 BFGS: 274 09:38:31 -11.287632 0.014110 BFGS: 275 09:38:31 -11.287501 0.169693 BFGS: 276 09:38:31 -11.287645 0.011796 BFGS: 277 09:38:31 -11.287654 0.013499 BFGS: 278 09:38:31 -11.287520 0.170306 BFGS: 279 09:38:31 -11.287666 0.011319 BFGS: 280 09:38:31 -11.287675 0.012889 BFGS: 281 09:38:31 -11.287536 0.170851 BFGS: 282 09:38:31 -11.287686 0.010840 BFGS: 283 09:38:31 -11.287694 0.012282 BFGS: 284 09:38:31 -11.287552 0.171327 BFGS: 285 09:38:31 -11.287704 0.010361 BFGS: 286 09:38:31 -11.287711 0.011680 BFGS: 287 09:38:31 -11.287565 0.171738 BFGS: 288 09:38:31 -11.287721 0.009882 BFGS: 289 09:38:31 -11.287727 0.011085 BFGS: 290 09:38:31 -11.287578 0.172084 BFGS: 291 09:38:31 -11.287736 0.009406 BFGS: 292 09:38:31 -11.287742 0.010498 BFGS: 293 09:38:31 -11.287590 0.172368 BFGS: 294 09:38:31 -11.287750 0.008934 BFGS: 295 09:38:31 -11.287755 0.009923 BFGS: 296 09:38:31 -11.287600 0.172594 BFGS: 297 09:38:32 -11.287762 0.008467 BFGS: 298 09:38:32 -11.287768 0.009359 BFGS: 299 09:38:32 -11.287609 0.172764 BFGS: 300 09:38:32 -11.287774 0.008007 BFGS: 301 09:38:32 -11.287779 0.008809 BFGS: 302 09:38:32 -11.287618 0.172881 BFGS: 303 09:38:32 -11.287784 0.007555 BFGS: 304 09:38:32 -11.287789 0.008274 BFGS: 305 09:38:32 -11.287625 0.172951 BFGS: 306 09:38:32 -11.287794 0.007111 BFGS: 307 09:38:32 -11.287798 0.007753 BFGS: 308 09:38:32 -11.287632 0.172976 BFGS: 309 09:38:32 -11.287802 0.006678 BFGS: 310 09:38:32 -11.287806 0.007249 BFGS: 311 09:38:32 -11.287644 0.170352 BFGS: 312 09:38:32 -11.287810 0.006282 BFGS: 313 09:38:32 -11.287813 0.006840 BFGS: 314 09:38:32 -11.287655 0.168056 BFGS: 315 09:38:32 -11.287817 0.006001 BFGS: 316 09:38:32 -11.287820 0.006549 BFGS: 317 09:38:32 -11.287681 0.158156 BFGS: 318 09:38:32 -11.287823 0.005887 BFGS: 319 09:38:32 -11.287826 0.006555 BFGS: 320 09:38:32 -11.287721 0.140133 BFGS: 321 09:38:32 -11.287830 0.006237 BFGS: 322 09:38:32 -11.287832 0.007220 BFGS: 323 09:38:32 -11.287775 0.109476 BFGS: 324 09:38:32 -11.287836 0.007634 BFGS: 325 09:38:32 -11.287838 0.009320 BFGS: 326 09:38:32 -11.287824 0.068390 BFGS: 327 09:38:32 -11.287842 0.011567 BFGS: 328 09:38:32 -11.287844 0.014219 BFGS: 329 09:38:32 -11.287846 0.036470 BFGS: 330 09:38:32 -11.287848 0.019036 BFGS: 331 09:38:32 -11.287850 0.017260 BFGS: 332 09:38:32 -11.287859 0.015619 BFGS: 333 09:38:32 -11.287863 0.009567 BFGS: 334 09:38:32 -11.287867 0.013851 BFGS: 335 09:38:32 -11.287871 0.012578 BFGS: 336 09:38:32 -11.287826 0.084573 BFGS: 337 09:38:32 -11.287872 0.004633 BFGS: 338 09:38:32 -11.287872 0.002843 BFGS: 339 09:38:32 -11.287867 0.033433 BFGS: 340 09:38:32 -11.287873 0.001362 BFGS: 341 09:38:32 -11.287873 0.000227 BFGS: 342 09:38:32 -11.287872 0.019069 BFGS: 343 09:38:32 -11.287874 0.001244 BFGS: 344 09:38:32 -11.287874 0.002191 BFGS: 345 09:38:32 -11.287874 0.006998 BFGS: 346 09:38:33 -11.287874 0.003250 BFGS: 347 09:38:33 -11.287874 0.001854 BFGS: 348 09:38:33 -11.287874 0.000546 BFGS: 349 09:38:33 -11.287874 0.000625 BFGS: 350 09:38:33 -11.287874 0.000060 BFGS: 351 09:38:33 -11.287874 0.000012 BFGS: 352 09:38:33 -11.287874 0.000001 BFGS: 353 09:38:33 -11.287874 0.000000 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.