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_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_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 09:38:30 -10.868582 1.029792 BFGS: 1 09:38:30 -10.841268 2.246427 BFGS: 2 09:38:30 -10.892003 0.480600 BFGS: 3 09:38:30 -10.903743 0.469809 BFGS: 4 09:38:30 -10.957671 0.758266 BFGS: 5 09:38:30 -11.004243 0.931206 BFGS: 6 09:38:30 -11.046547 1.057200 BFGS: 7 09:38:30 -11.085092 1.075307 BFGS: 8 09:38:30 -11.119765 1.024387 BFGS: 9 09:38:30 -11.150402 0.933179 BFGS: 10 09:38:30 -11.176989 0.823290 BFGS: 11 09:38:30 -11.199703 0.709950 BFGS: 12 09:38:30 -11.218864 0.602724 BFGS: 13 09:38:30 -11.234856 0.506616 BFGS: 14 09:38:30 -11.248071 0.423358 BFGS: 15 09:38:30 -11.258876 0.352593 BFGS: 16 09:38:30 -11.267596 0.292815 BFGS: 17 09:38:30 -11.274513 0.242021 BFGS: 18 09:38:30 -11.279872 0.198104 BFGS: 19 09:38:31 -11.283886 0.159040 BFGS: 20 09:38:31 -11.286737 0.122883 BFGS: 21 09:38:31 -11.288585 0.087558 BFGS: 22 09:38:31 -11.289571 0.050103 BFGS: 23 09:38:31 -11.289814 0.014640 BFGS: 24 09:38:31 -11.289821 0.003265 BFGS: 25 09:38:31 -11.289822 0.003193 BFGS: 26 09:38:31 -11.289823 0.004945 BFGS: 27 09:38:31 -11.289826 0.011263 BFGS: 28 09:38:31 -11.289834 0.021585 BFGS: 29 09:38:31 -11.289854 0.037458 BFGS: 30 09:38:31 -11.289897 0.060731 BFGS: 31 09:38:31 -11.289972 0.088095 BFGS: 32 09:38:31 -11.290086 0.100734 BFGS: 33 09:38:31 -11.290252 0.061357 BFGS: 34 09:38:31 -11.290304 0.001260 BFGS: 35 09:38:31 -11.290314 0.015616 BFGS: 36 09:38:31 -11.290317 0.004167 BFGS: 37 09:38:31 -11.290318 0.001290 BFGS: 38 09:38:31 -11.290318 0.001489 BFGS: 39 09:38:31 -11.290319 0.002586 BFGS: 40 09:38:31 -11.290319 0.005142 BFGS: 41 09:38:31 -11.290320 0.009429 BFGS: 42 09:38:31 -11.290324 0.015449 BFGS: 43 09:38:31 -11.290330 0.023135 BFGS: 44 09:38:31 -11.290344 0.028737 BFGS: 45 09:38:31 -11.290365 0.008748 BFGS: 46 09:38:31 -11.290367 0.001158 BFGS: 47 09:38:31 -11.290368 0.003289 BFGS: 48 09:38:31 -11.290368 0.001483 BFGS: 49 09:38:31 -11.290368 0.000914 BFGS: 50 09:38:31 -11.290368 0.001940 BFGS: 51 09:38:31 -11.290368 0.003901 BFGS: 52 09:38:31 -11.290369 0.006739 BFGS: 53 09:38:31 -11.290370 0.011086 BFGS: 54 09:38:31 -11.290372 0.016895 BFGS: 55 09:38:31 -11.290376 0.021842 BFGS: 56 09:38:31 -11.290381 0.020420 BFGS: 57 09:38:31 -11.290386 0.014143 BFGS: 58 09:38:31 -11.290391 0.010769 BFGS: 59 09:38:31 -11.290393 0.009536 BFGS: 60 09:38:31 -11.290390 0.026813 BFGS: 61 09:38:31 -11.290395 0.003544 BFGS: 62 09:38:31 -11.290395 0.001048 BFGS: 63 09:38:31 -11.290396 0.005030 BFGS: 64 09:38:31 -11.290396 0.000944 BFGS: 65 09:38:31 -11.290396 0.000686 BFGS: 66 09:38:31 -11.290396 0.000339 BFGS: 67 09:38:31 -11.290396 0.000339 BFGS: 68 09:38:31 -11.290396 0.000908 BFGS: 69 09:38:31 -11.290396 0.001661 BFGS: 70 09:38:31 -11.290396 0.002685 BFGS: 71 09:38:31 -11.290396 0.003682 BFGS: 72 09:38:31 -11.290397 0.004640 BFGS: 73 09:38:31 -11.290397 0.005173 BFGS: 74 09:38:31 -11.290398 0.004277 BFGS: 75 09:38:31 -11.290398 0.000406 BFGS: 76 09:38:31 -11.290398 0.000113 BFGS: 77 09:38:31 -11.290398 0.000102 BFGS: 78 09:38:31 -11.290398 0.000009 BFGS: 79 09:38:31 -11.290398 0.000001 BFGS: 80 09:38:32 -11.290398 0.000000 BFGS: 81 09:38:32 -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 09:38:35 -8.046737 2.132775 BFGS: 1 09:38:35 -8.144281 2.232193 BFGS: 2 09:38:35 -8.388207 2.248677 BFGS: 3 09:38:35 -8.627758 2.098493 BFGS: 4 09:38:36 -8.855192 1.937381 BFGS: 5 09:38:36 -9.065273 1.752947 BFGS: 6 09:38:36 -9.264550 1.611101 BFGS: 7 09:38:36 -9.459339 1.474637 BFGS: 8 09:38:36 -9.635363 1.310835 BFGS: 9 09:38:36 -9.795837 1.151496 BFGS: 10 09:38:36 -9.941832 1.005985 BFGS: 11 09:38:36 -10.074553 0.873716 BFGS: 12 09:38:36 -10.195119 0.789151 BFGS: 13 09:38:36 -10.304561 0.716628 BFGS: 14 09:38:36 -10.403829 0.650293 BFGS: 15 09:38:36 -10.493796 0.589649 BFGS: 16 09:38:36 -10.575265 0.534236 BFGS: 17 09:38:37 -10.648972 0.483628 BFGS: 18 09:38:37 -10.715593 0.437429 BFGS: 19 09:38:37 -10.775719 0.395298 BFGS: 20 09:38:37 -10.829923 0.356895 BFGS: 21 09:38:37 -10.878742 0.321899 BFGS: 22 09:38:37 -10.922666 0.294592 BFGS: 23 09:38:37 -10.962140 0.275822 BFGS: 24 09:38:37 -10.997565 0.257746 BFGS: 25 09:38:37 -11.029311 0.240378 BFGS: 26 09:38:37 -11.057711 0.223727 BFGS: 27 09:38:37 -11.083071 0.207795 BFGS: 28 09:38:37 -11.105670 0.192580 BFGS: 29 09:38:37 -11.125762 0.178075 BFGS: 30 09:38:37 -11.143579 0.164270 BFGS: 31 09:38:37 -11.159326 0.151153 BFGS: 32 09:38:37 -11.173202 0.138706 BFGS: 33 09:38:37 -11.185384 0.126910 BFGS: 34 09:38:37 -11.196037 0.115742 BFGS: 35 09:38:37 -11.205309 0.105676 BFGS: 36 09:38:37 -11.213338 0.104172 BFGS: 37 09:38:37 -11.220246 0.101502 BFGS: 38 09:38:37 -11.226149 0.097777 BFGS: 39 09:38:37 -11.231147 0.093090 BFGS: 40 09:38:37 -11.235337 0.087517 BFGS: 41 09:38:37 -11.238802 0.081115 BFGS: 42 09:38:37 -11.241620 0.073915 BFGS: 43 09:38:38 -11.243863 0.065922 BFGS: 44 09:38:38 -11.245594 0.057095 BFGS: 45 09:38:38 -11.246872 0.047323 BFGS: 46 09:38:38 -11.247748 0.036362 BFGS: 47 09:38:38 -11.248272 0.023656 BFGS: 48 09:38:38 -11.248486 0.009928 BFGS: 49 09:38:38 -11.248498 0.010098 BFGS: 50 09:38:38 -11.248500 0.010167 BFGS: 51 09:38:38 -11.248510 0.010280 BFGS: 52 09:38:38 -11.248532 0.010426 BFGS: 53 09:38:38 -11.248612 0.010692 BFGS: 54 09:38:38 -11.248830 0.017894 BFGS: 55 09:38:38 -11.249219 0.011312 BFGS: 56 09:38:38 -11.249741 0.035687 BFGS: 57 09:38:38 -11.250296 0.083015 BFGS: 58 09:38:38 -11.250832 0.126427 BFGS: 59 09:38:38 -11.251365 0.163440 BFGS: 60 09:38:38 -11.251904 0.193681 BFGS: 61 09:38:38 -11.252454 0.216962 BFGS: 62 09:38:38 -11.253013 0.233223 BFGS: 63 09:38:38 -11.253580 0.242555 BFGS: 64 09:38:38 -11.254146 0.245285 BFGS: 65 09:38:38 -11.254705 0.242042 BFGS: 66 09:38:38 -11.255244 0.233705 BFGS: 67 09:38:38 -11.255755 0.221218 BFGS: 68 09:38:38 -11.256225 0.205369 BFGS: 69 09:38:38 -11.256647 0.186678 BFGS: 70 09:38:38 -11.257012 0.165407 BFGS: 71 09:38:38 -11.257317 0.141641 BFGS: 72 09:38:38 -11.257559 0.115381 BFGS: 73 09:38:38 -11.257739 0.086693 BFGS: 74 09:38:38 -11.257867 0.056243 BFGS: 75 09:38:38 -11.257968 0.029359 BFGS: 76 09:38:38 -11.258081 0.029423 BFGS: 77 09:38:38 -11.258271 0.044615 BFGS: 78 09:38:38 -11.258486 0.050701 BFGS: 79 09:38:38 -11.258732 0.046496 BFGS: 80 09:38:38 -11.259016 0.034983 BFGS: 81 09:38:38 -11.259357 0.021401 BFGS: 82 09:38:38 -11.259795 0.034337 BFGS: 83 09:38:38 -11.260421 0.084994 BFGS: 84 09:38:39 -11.261563 0.233548 BFGS: 85 09:38:39 -11.262615 0.118263 BFGS: 86 09:38:39 -11.264301 0.287826 BFGS: 87 09:38:39 -11.265616 0.257243 BFGS: 88 09:38:39 -11.266922 0.220492 BFGS: 89 09:38:39 -11.268227 0.209605 BFGS: 90 09:38:39 -11.269516 0.176848 BFGS: 91 09:38:39 -11.270798 0.194008 BFGS: 92 09:38:39 -11.272023 0.137440 BFGS: 93 09:38:39 -11.273225 0.166483 BFGS: 94 09:38:39 -11.274344 0.130694 BFGS: 95 09:38:39 -11.275385 0.141856 BFGS: 96 09:38:39 -11.276305 0.115958 BFGS: 97 09:38:39 -11.277082 0.127958 BFGS: 98 09:38:39 -11.277676 0.094200 BFGS: 99 09:38:39 -11.278059 0.134023 BFGS: 100 09:38:39 -11.278201 0.024852 BFGS: 101 09:38:39 -11.278281 0.137567 BFGS: 102 09:38:39 -11.278409 0.149644 BFGS: 103 09:38:39 -11.279262 0.195742 BFGS: 104 09:38:39 -11.279808 0.136321 BFGS: 105 09:38:39 -11.280150 0.181698 BFGS: 106 09:38:39 -11.280289 0.147547 BFGS: 107 09:38:39 -11.280675 0.140639 BFGS: 108 09:38:39 -11.280904 0.041235 BFGS: 109 09:38:39 -11.281074 0.026974 BFGS: 110 09:38:39 -11.281187 0.124692 BFGS: 111 09:38:39 -11.281282 0.052509 BFGS: 112 09:38:39 -11.281417 0.056048 BFGS: 113 09:38:39 -11.281516 0.033145 BFGS: 114 09:38:39 -11.281569 0.050735 BFGS: 115 09:38:39 -11.281591 0.081908 BFGS: 116 09:38:39 -11.281619 0.088777 BFGS: 117 09:38:39 -11.281656 0.027120 BFGS: 118 09:38:39 -11.281675 0.007145 BFGS: 119 09:38:39 -11.281630 0.119757 BFGS: 120 09:38:39 -11.281687 0.005259 BFGS: 121 09:38:39 -11.281694 0.007035 BFGS: 122 09:38:39 -11.281667 0.106310 BFGS: 123 09:38:39 -11.281708 0.008737 BFGS: 124 09:38:39 -11.281715 0.011792 BFGS: 125 09:38:39 -11.281703 0.094983 BFGS: 126 09:38:39 -11.281733 0.009616 BFGS: 127 09:38:40 -11.281742 0.011337 BFGS: 128 09:38:40 -11.281743 0.086088 BFGS: 129 09:38:40 -11.281767 0.006949 BFGS: 130 09:38:40 -11.281780 0.008287 BFGS: 131 09:38:40 -11.281792 0.081679 BFGS: 132 09:38:40 -11.281817 0.005938 BFGS: 133 09:38:40 -11.281838 0.006036 BFGS: 134 09:38:40 -11.281863 0.081362 BFGS: 135 09:38:40 -11.281899 0.008924 BFGS: 136 09:38:40 -11.281951 0.008910 BFGS: 137 09:38:40 -11.281983 0.095916 BFGS: 138 09:38:40 -11.282051 0.019083 BFGS: 139 09:38:40 -11.282161 0.042873 BFGS: 140 09:38:40 -11.282195 0.128079 BFGS: 141 09:38:40 -11.282332 0.028435 BFGS: 142 09:38:40 -11.282469 0.051583 BFGS: 143 09:38:40 -11.282545 0.117598 BFGS: 144 09:38:40 -11.282720 0.051346 BFGS: 145 09:38:40 -11.282816 0.101466 BFGS: 146 09:38:40 -11.283008 0.052742 BFGS: 147 09:38:40 -11.283125 0.048584 BFGS: 148 09:38:40 -11.283148 0.113798 BFGS: 149 09:38:40 -11.283288 0.029448 BFGS: 150 09:38:40 -11.283243 0.097896 BFGS: 151 09:38:40 -11.283302 0.007146 BFGS: 152 09:38:40 -11.283305 0.005800 BFGS: 153 09:38:40 -11.283307 0.015424 BFGS: 154 09:38:40 -11.283308 0.014003 BFGS: 155 09:38:40 -11.283313 0.004705 BFGS: 156 09:38:40 -11.283313 0.005161 BFGS: 157 09:38:40 -11.283314 0.006556 BFGS: 158 09:38:40 -11.283315 0.008498 BFGS: 159 09:38:40 -11.283319 0.012095 BFGS: 160 09:38:40 -11.283329 0.016273 BFGS: 161 09:38:40 -11.283354 0.022401 BFGS: 162 09:38:40 -11.283414 0.020923 BFGS: 163 09:38:40 -11.283497 0.052607 BFGS: 164 09:38:41 -11.283560 0.007012 BFGS: 165 09:38:41 -11.283646 0.017241 BFGS: 166 09:38:41 -11.283770 0.020104 BFGS: 167 09:38:41 -11.283919 0.015974 BFGS: 168 09:38:41 -11.284084 0.010092 BFGS: 169 09:38:41 -11.284259 0.006942 BFGS: 170 09:38:41 -11.284441 0.010279 BFGS: 171 09:38:41 -11.284628 0.016924 BFGS: 172 09:38:41 -11.284817 0.024777 BFGS: 173 09:38:41 -11.285007 0.032966 BFGS: 174 09:38:41 -11.285195 0.042488 BFGS: 175 09:38:41 -11.285377 0.050060 BFGS: 176 09:38:41 -11.285532 0.065536 BFGS: 177 09:38:41 -11.285644 0.049775 BFGS: 178 09:38:41 -11.285743 0.113979 BFGS: 179 09:38:41 -11.285819 0.086688 BFGS: 180 09:38:41 -11.285902 0.069159 BFGS: 181 09:38:41 -11.286020 0.037804 BFGS: 182 09:38:41 -11.286200 0.026595 BFGS: 183 09:38:41 -11.286328 0.069655 BFGS: 184 09:38:41 -11.286446 0.084428 BFGS: 185 09:38:41 -11.286570 0.074557 BFGS: 186 09:38:41 -11.286672 0.042604 BFGS: 187 09:38:41 -11.286707 0.009596 BFGS: 188 09:38:41 -11.286713 0.016396 BFGS: 189 09:38:41 -11.286721 0.004965 BFGS: 190 09:38:41 -11.286722 0.005724 BFGS: 191 09:38:41 -11.286723 0.001962 BFGS: 192 09:38:41 -11.286723 0.002188 BFGS: 193 09:38:41 -11.286723 0.002259 BFGS: 194 09:38:41 -11.286723 0.002722 BFGS: 195 09:38:41 -11.286723 0.003293 BFGS: 196 09:38:41 -11.286724 0.004381 BFGS: 197 09:38:41 -11.286725 0.005889 BFGS: 198 09:38:41 -11.286729 0.006421 BFGS: 199 09:38:41 -11.286740 0.017711 BFGS: 200 09:38:41 -11.286760 0.015673 BFGS: 201 09:38:42 -11.286811 0.057295 BFGS: 202 09:38:42 -11.286837 0.008044 BFGS: 203 09:38:42 -11.286869 0.038747 BFGS: 204 09:38:42 -11.286886 0.011156 BFGS: 205 09:38:42 -11.286895 0.028084 BFGS: 206 09:38:42 -11.286903 0.037205 BFGS: 207 09:38:42 -11.286922 0.043857 BFGS: 208 09:38:42 -11.286963 0.046036 BFGS: 209 09:38:42 -11.287027 0.016723 BFGS: 210 09:38:42 -11.286870 0.186352 BFGS: 211 09:38:42 -11.287065 0.011462 BFGS: 212 09:38:42 -11.287086 0.002179 BFGS: 213 09:38:42 -11.287033 0.139718 BFGS: 214 09:38:42 -11.287108 0.007855 BFGS: 215 09:38:42 -11.287122 0.017713 BFGS: 216 09:38:42 -11.286970 0.185223 BFGS: 217 09:38:42 -11.287137 0.020071 BFGS: 218 09:38:42 -11.287148 0.023591 BFGS: 219 09:38:42 -11.287033 0.174700 BFGS: 220 09:38:42 -11.287169 0.021768 BFGS: 221 09:38:42 -11.287182 0.024202 BFGS: 222 09:38:42 -11.287095 0.163074 BFGS: 223 09:38:42 -11.287206 0.021164 BFGS: 224 09:38:42 -11.287221 0.023778 BFGS: 225 09:38:42 -11.287140 0.159636 BFGS: 226 09:38:42 -11.287246 0.020364 BFGS: 227 09:38:42 -11.287261 0.022947 BFGS: 228 09:38:42 -11.287181 0.158652 BFGS: 229 09:38:42 -11.287286 0.018964 BFGS: 230 09:38:42 -11.287302 0.021495 BFGS: 231 09:38:42 -11.287219 0.159089 BFGS: 232 09:38:42 -11.287327 0.017263 BFGS: 233 09:38:42 -11.287342 0.019861 BFGS: 234 09:38:42 -11.287255 0.160327 BFGS: 235 09:38:42 -11.287366 0.015829 BFGS: 236 09:38:42 -11.287381 0.018542 BFGS: 237 09:38:42 -11.287289 0.161848 BFGS: 238 09:38:42 -11.287404 0.014912 BFGS: 239 09:38:42 -11.287419 0.017686 BFGS: 240 09:38:42 -11.287321 0.163346 BFGS: 241 09:38:42 -11.287440 0.014425 BFGS: 242 09:38:42 -11.287454 0.017164 BFGS: 243 09:38:42 -11.287351 0.164662 BFGS: 244 09:38:42 -11.287475 0.014153 BFGS: 245 09:38:42 -11.287488 0.016782 BFGS: 246 09:38:42 -11.287380 0.165759 BFGS: 247 09:38:43 -11.287507 0.013923 BFGS: 248 09:38:43 -11.287520 0.016401 BFGS: 249 09:38:43 -11.287407 0.166665 BFGS: 250 09:38:43 -11.287538 0.013644 BFGS: 251 09:38:43 -11.287550 0.015958 BFGS: 252 09:38:43 -11.287433 0.167433 BFGS: 253 09:38:43 -11.287566 0.013290 BFGS: 254 09:38:43 -11.287578 0.015443 BFGS: 255 09:38:43 -11.287457 0.168110 BFGS: 256 09:38:43 -11.287593 0.012874 BFGS: 257 09:38:43 -11.287604 0.014874 BFGS: 258 09:38:43 -11.287479 0.168725 BFGS: 259 09:38:43 -11.287618 0.012416 BFGS: 260 09:38:43 -11.287628 0.014271 BFGS: 261 09:38:43 -11.287499 0.169289 BFGS: 262 09:38:43 -11.287642 0.011936 BFGS: 263 09:38:43 -11.287651 0.013653 BFGS: 264 09:38:43 -11.287518 0.169798 BFGS: 265 09:38:43 -11.287663 0.011447 BFGS: 266 09:38:43 -11.287672 0.013033 BFGS: 267 09:38:43 -11.287535 0.170249 BFGS: 268 09:38:43 -11.287683 0.010957 BFGS: 269 09:38:43 -11.287691 0.012417 BFGS: 270 09:38:43 -11.287551 0.170634 BFGS: 271 09:38:43 -11.287702 0.010470 BFGS: 272 09:38:43 -11.287709 0.011809 BFGS: 273 09:38:43 -11.287565 0.170952 BFGS: 274 09:38:43 -11.287719 0.009988 BFGS: 275 09:38:43 -11.287725 0.011212 BFGS: 276 09:38:43 -11.287578 0.171200 BFGS: 277 09:38:43 -11.287734 0.009512 BFGS: 278 09:38:43 -11.287740 0.010626 BFGS: 279 09:38:43 -11.287590 0.171381 BFGS: 280 09:38:43 -11.287748 0.009041 BFGS: 281 09:38:43 -11.287754 0.010052 BFGS: 282 09:38:43 -11.287601 0.171497 BFGS: 283 09:38:43 -11.287761 0.008577 BFGS: 284 09:38:43 -11.287766 0.009491 BFGS: 285 09:38:43 -11.287611 0.171553 BFGS: 286 09:38:43 -11.287772 0.008119 BFGS: 287 09:38:43 -11.287777 0.008943 BFGS: 288 09:38:43 -11.287620 0.171552 BFGS: 289 09:38:43 -11.287783 0.007669 BFGS: 290 09:38:43 -11.287788 0.008409 BFGS: 291 09:38:43 -11.287628 0.171499 BFGS: 292 09:38:43 -11.287793 0.007227 BFGS: 293 09:38:43 -11.287797 0.007889 BFGS: 294 09:38:43 -11.287635 0.171400 BFGS: 295 09:38:44 -11.287801 0.006795 BFGS: 296 09:38:44 -11.287805 0.007384 BFGS: 297 09:38:44 -11.287642 0.171258 BFGS: 298 09:38:44 -11.287809 0.006371 BFGS: 299 09:38:44 -11.287812 0.006894 BFGS: 300 09:38:44 -11.287652 0.169155 BFGS: 301 09:38:44 -11.287816 0.005978 BFGS: 302 09:38:44 -11.287819 0.006476 BFGS: 303 09:38:44 -11.287672 0.162039 BFGS: 304 09:38:44 -11.287823 0.005718 BFGS: 305 09:38:44 -11.287826 0.006293 BFGS: 306 09:38:44 -11.287704 0.148691 BFGS: 307 09:38:44 -11.287829 0.005804 BFGS: 308 09:38:44 -11.287831 0.006592 BFGS: 309 09:38:44 -11.287752 0.124175 BFGS: 310 09:38:44 -11.287835 0.006605 BFGS: 311 09:38:44 -11.287837 0.007884 BFGS: 312 09:38:44 -11.287806 0.086582 BFGS: 313 09:38:44 -11.287841 0.009091 BFGS: 314 09:38:44 -11.287843 0.011346 BFGS: 315 09:38:44 -11.287841 0.047231 BFGS: 316 09:38:44 -11.287847 0.015222 BFGS: 317 09:38:44 -11.287848 0.017067 BFGS: 318 09:38:44 -11.287851 0.029707 BFGS: 319 09:38:45 -11.287854 0.020281 BFGS: 320 09:38:45 -11.287859 0.004696 BFGS: 321 09:38:45 -11.287864 0.005537 BFGS: 322 09:38:45 -11.287859 0.042690 BFGS: 323 09:38:45 -11.287867 0.000432 BFGS: 324 09:38:45 -11.287869 0.001091 BFGS: 325 09:38:45 -11.287838 0.073765 BFGS: 326 09:38:45 -11.287870 0.001370 BFGS: 327 09:38:45 -11.287870 0.001432 BFGS: 328 09:38:45 -11.287790 0.112364 BFGS: 329 09:38:45 -11.287871 0.002220 BFGS: 330 09:38:45 -11.287871 0.002315 BFGS: 331 09:38:45 -11.287758 0.131894 BFGS: 332 09:38:45 -11.287871 0.002522 BFGS: 333 09:38:45 -11.287871 0.002469 BFGS: 334 09:38:45 -11.287755 0.133588 BFGS: 335 09:38:45 -11.287872 0.002470 BFGS: 336 09:38:45 -11.287872 0.002333 BFGS: 337 09:38:45 -11.287786 0.114295 BFGS: 338 09:38:45 -11.287872 0.002298 BFGS: 339 09:38:45 -11.287872 0.002123 BFGS: 340 09:38:45 -11.287828 0.082954 BFGS: 341 09:38:45 -11.287873 0.002079 BFGS: 342 09:38:45 -11.287873 0.001829 BFGS: 343 09:38:46 -11.287854 0.055166 BFGS: 344 09:38:46 -11.287873 0.001682 BFGS: 345 09:38:46 -11.287873 0.001256 BFGS: 346 09:38:46 -11.287869 0.028998 BFGS: 347 09:38:46 -11.287874 0.000723 BFGS: 348 09:38:46 -11.287874 0.000133 BFGS: 349 09:38:46 -11.287874 0.009879 BFGS: 350 09:38:46 -11.287874 0.001637 BFGS: 351 09:38:46 -11.287874 0.002340 BFGS: 352 09:38:46 -11.287874 0.003560 BFGS: 353 09:38:46 -11.287874 0.002863 BFGS: 354 09:38:46 -11.287874 0.000226 BFGS: 355 09:38:46 -11.287874 0.000239 BFGS: 356 09:38:46 -11.287874 0.000013 BFGS: 357 09:38:46 -11.287874 0.000002 BFGS: 358 09:38:46 -11.287874 0.000000 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.