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 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 15:28:33 -11.288585 0.087558 BFGS: 22 15:28:33 -11.289571 0.050103 BFGS: 23 15:28:33 -11.289814 0.014640 BFGS: 24 15:28:33 -11.289821 0.003265 BFGS: 25 15:28:33 -11.289822 0.003193 BFGS: 26 15:28:33 -11.289823 0.004945 BFGS: 27 15:28:33 -11.289826 0.011263 BFGS: 28 15:28:33 -11.289834 0.021585 BFGS: 29 15:28:33 -11.289854 0.037458 BFGS: 30 15:28:33 -11.289897 0.060731 BFGS: 31 15:28:33 -11.289972 0.088095 BFGS: 32 15:28:33 -11.290086 0.100734 BFGS: 33 15:28:33 -11.290252 0.061357 BFGS: 34 15:28:33 -11.290304 0.001260 BFGS: 35 15:28:33 -11.290314 0.015616 BFGS: 36 15:28:33 -11.290317 0.004167 BFGS: 37 15:28:33 -11.290318 0.001290 BFGS: 38 15:28:33 -11.290318 0.001489 BFGS: 39 15:28:33 -11.290319 0.002586 BFGS: 40 15:28:33 -11.290319 0.005142 BFGS: 41 15:28:33 -11.290320 0.009429 BFGS: 42 15:28:33 -11.290324 0.015449 BFGS: 43 15:28:33 -11.290330 0.023135 BFGS: 44 15:28:33 -11.290344 0.028737 BFGS: 45 15:28:33 -11.290365 0.008748 BFGS: 46 15:28:33 -11.290367 0.001158 BFGS: 47 15:28:33 -11.290368 0.003289 BFGS: 48 15:28:33 -11.290368 0.001483 BFGS: 49 15:28:33 -11.290368 0.000914 BFGS: 50 15:28:33 -11.290368 0.001940 BFGS: 51 15:28:33 -11.290368 0.003901 BFGS: 52 15:28:33 -11.290369 0.006739 BFGS: 53 15:28:33 -11.290370 0.011086 BFGS: 54 15:28:33 -11.290372 0.016895 BFGS: 55 15:28:33 -11.290376 0.021842 BFGS: 56 15:28:33 -11.290381 0.020420 BFGS: 57 15:28:33 -11.290386 0.014143 BFGS: 58 15:28:33 -11.290391 0.010769 BFGS: 59 15:28:33 -11.290393 0.009536 BFGS: 60 15:28:33 -11.290390 0.026813 BFGS: 61 15:28:33 -11.290395 0.003544 BFGS: 62 15:28:33 -11.290395 0.001048 BFGS: 63 15:28:33 -11.290396 0.005030 BFGS: 64 15:28:33 -11.290396 0.000944 BFGS: 65 15:28:33 -11.290396 0.000686 BFGS: 66 15:28:33 -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 -8.046737 2.132775 BFGS: 1 15:28:35 -8.144281 2.232193 BFGS: 2 15:28:35 -8.388207 2.248677 BFGS: 3 15:28:35 -8.627758 2.098493 BFGS: 4 15:28:35 -8.855192 1.937381 BFGS: 5 15:28:35 -9.065273 1.752947 BFGS: 6 15:28:35 -9.264550 1.611101 BFGS: 7 15:28:35 -9.459339 1.474637 BFGS: 8 15:28:35 -9.635363 1.310835 BFGS: 9 15:28:35 -9.795837 1.151496 BFGS: 10 15:28:35 -9.941832 1.005985 BFGS: 11 15:28:35 -10.074553 0.873716 BFGS: 12 15:28:35 -10.195119 0.789151 BFGS: 13 15:28:35 -10.304561 0.716628 BFGS: 14 15:28:35 -10.403829 0.650293 BFGS: 15 15:28:35 -10.493796 0.589649 BFGS: 16 15:28:35 -10.575265 0.534236 BFGS: 17 15:28:35 -10.648972 0.483628 BFGS: 18 15:28:35 -10.715593 0.437429 BFGS: 19 15:28:35 -10.775719 0.395298 BFGS: 20 15:28:35 -10.829923 0.356895 BFGS: 21 15:28:35 -10.878742 0.321899 BFGS: 22 15:28:35 -10.922666 0.294592 BFGS: 23 15:28:35 -10.962140 0.275822 BFGS: 24 15:28:35 -10.997565 0.257746 BFGS: 25 15:28:35 -11.029311 0.240378 BFGS: 26 15:28:35 -11.057711 0.223727 BFGS: 27 15:28:35 -11.083071 0.207795 BFGS: 28 15:28:35 -11.105670 0.192580 BFGS: 29 15:28:35 -11.125762 0.178075 BFGS: 30 15:28:35 -11.143579 0.164270 BFGS: 31 15:28:35 -11.159326 0.151153 BFGS: 32 15:28:35 -11.173202 0.138706 BFGS: 33 15:28:35 -11.185384 0.126910 BFGS: 34 15:28:35 -11.196037 0.115742 BFGS: 35 15:28:35 -11.205309 0.105676 BFGS: 36 15:28:35 -11.213338 0.104172 BFGS: 37 15:28:35 -11.220246 0.101502 BFGS: 38 15:28:35 -11.226149 0.097777 BFGS: 39 15:28:35 -11.231147 0.093090 BFGS: 40 15:28:35 -11.235337 0.087517 BFGS: 41 15:28:35 -11.238802 0.081115 BFGS: 42 15:28:35 -11.241620 0.073915 BFGS: 43 15:28:35 -11.243863 0.065922 BFGS: 44 15:28:35 -11.245594 0.057095 BFGS: 45 15:28:35 -11.246872 0.047323 BFGS: 46 15:28:35 -11.247748 0.036362 BFGS: 47 15:28:35 -11.248272 0.023656 BFGS: 48 15:28:35 -11.248486 0.009928 BFGS: 49 15:28:35 -11.248498 0.010098 BFGS: 50 15:28:36 -11.248500 0.010167 BFGS: 51 15:28:36 -11.248510 0.010280 BFGS: 52 15:28:36 -11.248532 0.010426 BFGS: 53 15:28:36 -11.248612 0.010692 BFGS: 54 15:28:36 -11.248830 0.017894 BFGS: 55 15:28:36 -11.249219 0.011312 BFGS: 56 15:28:36 -11.249741 0.035687 BFGS: 57 15:28:36 -11.250296 0.083015 BFGS: 58 15:28:36 -11.250832 0.126427 BFGS: 59 15:28:36 -11.251365 0.163440 BFGS: 60 15:28:36 -11.251904 0.193681 BFGS: 61 15:28:36 -11.252454 0.216962 BFGS: 62 15:28:36 -11.253013 0.233223 BFGS: 63 15:28:36 -11.253580 0.242555 BFGS: 64 15:28:36 -11.254146 0.245285 BFGS: 65 15:28:36 -11.254705 0.242042 BFGS: 66 15:28:36 -11.255244 0.233705 BFGS: 67 15:28:36 -11.255755 0.221218 BFGS: 68 15:28:36 -11.256225 0.205369 BFGS: 69 15:28:36 -11.256647 0.186678 BFGS: 70 15:28:36 -11.257012 0.165407 BFGS: 71 15:28:36 -11.257317 0.141641 BFGS: 72 15:28:36 -11.257559 0.115381 BFGS: 73 15:28:36 -11.257739 0.086693 BFGS: 74 15:28:36 -11.257867 0.056243 BFGS: 75 15:28:36 -11.257968 0.029359 BFGS: 76 15:28:36 -11.258081 0.029423 BFGS: 77 15:28:36 -11.258271 0.044615 BFGS: 78 15:28:36 -11.258486 0.050701 BFGS: 79 15:28:36 -11.258732 0.046496 BFGS: 80 15:28:36 -11.259016 0.034983 BFGS: 81 15:28:36 -11.259357 0.021401 BFGS: 82 15:28:36 -11.259795 0.034337 BFGS: 83 15:28:36 -11.260421 0.084994 BFGS: 84 15:28:36 -11.261563 0.233548 BFGS: 85 15:28:36 -11.262615 0.118263 BFGS: 86 15:28:36 -11.264301 0.287826 BFGS: 87 15:28:36 -11.265616 0.257243 BFGS: 88 15:28:36 -11.266922 0.220492 BFGS: 89 15:28:36 -11.268227 0.209605 BFGS: 90 15:28:36 -11.269516 0.176848 BFGS: 91 15:28:36 -11.270798 0.194008 BFGS: 92 15:28:36 -11.272023 0.137440 BFGS: 93 15:28:36 -11.273225 0.166483 BFGS: 94 15:28:36 -11.274344 0.130694 BFGS: 95 15:28:36 -11.275385 0.141856 BFGS: 96 15:28:36 -11.276305 0.115958 BFGS: 97 15:28:36 -11.277082 0.127958 BFGS: 98 15:28:36 -11.277676 0.094200 BFGS: 99 15:28:36 -11.278059 0.134023 BFGS: 100 15:28:36 -11.278201 0.024852 BFGS: 101 15:28:36 -11.278281 0.137567 BFGS: 102 15:28:36 -11.278409 0.149644 BFGS: 103 15:28:36 -11.279262 0.195742 BFGS: 104 15:28:36 -11.279808 0.136321 BFGS: 105 15:28:36 -11.280150 0.181698 BFGS: 106 15:28:36 -11.280289 0.147547 BFGS: 107 15:28:36 -11.280675 0.140639 BFGS: 108 15:28:36 -11.280904 0.041235 BFGS: 109 15:28:36 -11.281074 0.026974 BFGS: 110 15:28:36 -11.281187 0.124692 BFGS: 111 15:28:36 -11.281282 0.052509 BFGS: 112 15:28:36 -11.281417 0.056048 BFGS: 113 15:28:36 -11.281516 0.033145 BFGS: 114 15:28:36 -11.281569 0.050735 BFGS: 115 15:28:36 -11.281591 0.081909 BFGS: 116 15:28:36 -11.281619 0.088776 BFGS: 117 15:28:36 -11.281656 0.027120 BFGS: 118 15:28:36 -11.281675 0.007145 BFGS: 119 15:28:36 -11.281630 0.119758 BFGS: 120 15:28:36 -11.281687 0.005259 BFGS: 121 15:28:36 -11.281694 0.007035 BFGS: 122 15:28:36 -11.281667 0.106310 BFGS: 123 15:28:36 -11.281708 0.008737 BFGS: 124 15:28:36 -11.281715 0.011792 BFGS: 125 15:28:36 -11.281703 0.094983 BFGS: 126 15:28:36 -11.281733 0.009616 BFGS: 127 15:28:36 -11.281742 0.011337 BFGS: 128 15:28:36 -11.281743 0.086088 BFGS: 129 15:28:36 -11.281767 0.006949 BFGS: 130 15:28:36 -11.281780 0.008287 BFGS: 131 15:28:36 -11.281792 0.081679 BFGS: 132 15:28:36 -11.281817 0.005938 BFGS: 133 15:28:36 -11.281838 0.006036 BFGS: 134 15:28:36 -11.281863 0.081362 BFGS: 135 15:28:36 -11.281899 0.008924 BFGS: 136 15:28:36 -11.281951 0.008910 BFGS: 137 15:28:36 -11.281983 0.095916 BFGS: 138 15:28:36 -11.282051 0.019083 BFGS: 139 15:28:36 -11.282161 0.042873 BFGS: 140 15:28:36 -11.282195 0.128079 BFGS: 141 15:28:36 -11.282332 0.028435 BFGS: 142 15:28:36 -11.282469 0.051583 BFGS: 143 15:28:36 -11.282545 0.117598 BFGS: 144 15:28:36 -11.282720 0.051346 BFGS: 145 15:28:36 -11.282816 0.101466 BFGS: 146 15:28:36 -11.283008 0.052741 BFGS: 147 15:28:36 -11.283125 0.048586 BFGS: 148 15:28:36 -11.283148 0.113812 BFGS: 149 15:28:36 -11.283288 0.029459 BFGS: 150 15:28:36 -11.283243 0.097889 BFGS: 151 15:28:36 -11.283302 0.007150 BFGS: 152 15:28:36 -11.283305 0.005798 BFGS: 153 15:28:36 -11.283307 0.015419 BFGS: 154 15:28:36 -11.283308 0.014001 BFGS: 155 15:28:36 -11.283313 0.004704 BFGS: 156 15:28:36 -11.283313 0.005162 BFGS: 157 15:28:36 -11.283314 0.006558 BFGS: 158 15:28:36 -11.283315 0.008502 BFGS: 159 15:28:36 -11.283319 0.012101 BFGS: 160 15:28:36 -11.283329 0.016281 BFGS: 161 15:28:36 -11.283354 0.022410 BFGS: 162 15:28:36 -11.283414 0.020932 BFGS: 163 15:28:36 -11.283497 0.052628 BFGS: 164 15:28:36 -11.283560 0.007025 BFGS: 165 15:28:36 -11.283646 0.017234 BFGS: 166 15:28:36 -11.283770 0.020111 BFGS: 167 15:28:36 -11.283919 0.015989 BFGS: 168 15:28:36 -11.284084 0.010105 BFGS: 169 15:28:36 -11.284258 0.006943 BFGS: 170 15:28:36 -11.284441 0.010269 BFGS: 171 15:28:36 -11.284627 0.016914 BFGS: 172 15:28:37 -11.284817 0.024767 BFGS: 173 15:28:37 -11.285007 0.032962 BFGS: 174 15:28:37 -11.285195 0.042476 BFGS: 175 15:28:37 -11.285377 0.050089 BFGS: 176 15:28:37 -11.285532 0.065423 BFGS: 177 15:28:37 -11.285644 0.050037 BFGS: 178 15:28:37 -11.285743 0.114420 BFGS: 179 15:28:37 -11.285819 0.086763 BFGS: 180 15:28:37 -11.285902 0.069189 BFGS: 181 15:28:37 -11.286020 0.037830 BFGS: 182 15:28:37 -11.286200 0.026497 BFGS: 183 15:28:37 -11.286327 0.069628 BFGS: 184 15:28:37 -11.286446 0.084444 BFGS: 185 15:28:37 -11.286570 0.074598 BFGS: 186 15:28:37 -11.286672 0.042658 BFGS: 187 15:28:37 -11.286707 0.009631 BFGS: 188 15:28:37 -11.286713 0.016392 BFGS: 189 15:28:37 -11.286721 0.004925 BFGS: 190 15:28:37 -11.286722 0.005682 BFGS: 191 15:28:37 -11.286723 0.001967 BFGS: 192 15:28:37 -11.286723 0.002189 BFGS: 193 15:28:37 -11.286723 0.002261 BFGS: 194 15:28:37 -11.286723 0.002711 BFGS: 195 15:28:37 -11.286723 0.003268 BFGS: 196 15:28:37 -11.286724 0.004328 BFGS: 197 15:28:37 -11.286725 0.005807 BFGS: 198 15:28:37 -11.286729 0.006434 BFGS: 199 15:28:37 -11.286740 0.015425 BFGS: 200 15:28:37 -11.286759 0.020983 BFGS: 201 15:28:37 -11.286807 0.007176 BFGS: 202 15:28:37 -11.286512 0.230248 BFGS: 203 15:28:37 -11.286854 0.032356 BFGS: 204 15:28:37 -11.286874 0.008229 BFGS: 205 15:28:37 -11.286886 0.001809 BFGS: 206 15:28:37 -11.286900 0.012589 BFGS: 207 15:28:37 -11.286906 0.055281 BFGS: 208 15:28:37 -11.286918 0.027605 BFGS: 209 15:28:37 -11.286935 0.014938 BFGS: 210 15:28:37 -11.286997 0.026629 BFGS: 211 15:28:37 -11.286964 0.118117 BFGS: 212 15:28:37 -11.287029 0.009272 BFGS: 213 15:28:37 -11.287046 0.015059 BFGS: 214 15:28:37 -11.286876 0.200390 BFGS: 215 15:28:37 -11.287079 0.006097 BFGS: 216 15:28:37 -11.287095 0.006280 BFGS: 217 15:28:37 -11.287032 0.153358 BFGS: 218 15:28:37 -11.287122 0.002417 BFGS: 219 15:28:37 -11.287142 0.008461 BFGS: 220 15:28:37 -11.287037 0.168974 BFGS: 221 15:28:37 -11.287162 0.009977 BFGS: 222 15:28:37 -11.287177 0.015564 BFGS: 223 15:28:37 -11.287076 0.166569 BFGS: 224 15:28:37 -11.287197 0.016555 BFGS: 225 15:28:37 -11.287211 0.021041 BFGS: 226 15:28:37 -11.287118 0.163254 BFGS: 227 15:28:37 -11.287232 0.020481 BFGS: 228 15:28:37 -11.287246 0.023863 BFGS: 229 15:28:37 -11.287159 0.161063 BFGS: 230 15:28:37 -11.287269 0.021327 BFGS: 231 15:28:37 -11.287283 0.023887 BFGS: 232 15:28:37 -11.287200 0.160220 BFGS: 233 15:28:37 -11.287308 0.019762 BFGS: 234 15:28:37 -11.287323 0.021992 BFGS: 235 15:28:37 -11.287239 0.160310 BFGS: 236 15:28:37 -11.287348 0.017373 BFGS: 237 15:28:37 -11.287364 0.019728 BFGS: 238 15:28:37 -11.287275 0.161189 BFGS: 239 15:28:37 -11.287387 0.015516 BFGS: 240 15:28:37 -11.287403 0.018120 BFGS: 241 15:28:37 -11.287308 0.162630 BFGS: 242 15:28:37 -11.287425 0.014522 BFGS: 243 15:28:37 -11.287439 0.017249 BFGS: 244 15:28:37 -11.287338 0.164198 BFGS: 245 15:28:37 -11.287460 0.014099 BFGS: 246 15:28:37 -11.287474 0.016789 BFGS: 247 15:28:37 -11.287367 0.165590 BFGS: 248 15:28:37 -11.287493 0.013889 BFGS: 249 15:28:37 -11.287506 0.016449 BFGS: 250 15:28:37 -11.287395 0.166707 BFGS: 251 15:28:37 -11.287524 0.013682 BFGS: 252 15:28:37 -11.287537 0.016076 BFGS: 253 15:28:37 -11.287421 0.167583 BFGS: 254 15:28:37 -11.287554 0.013400 BFGS: 255 15:28:37 -11.287566 0.015626 BFGS: 256 15:28:37 -11.287445 0.168295 BFGS: 257 15:28:37 -11.287582 0.013040 BFGS: 258 15:28:37 -11.287593 0.015106 BFGS: 259 15:28:37 -11.287468 0.168912 BFGS: 260 15:28:37 -11.287607 0.012620 BFGS: 261 15:28:37 -11.287618 0.014535 BFGS: 262 15:28:37 -11.287489 0.169471 BFGS: 263 15:28:37 -11.287631 0.012161 BFGS: 264 15:28:37 -11.287641 0.013934 BFGS: 265 15:28:37 -11.287509 0.169980 BFGS: 266 15:28:37 -11.287654 0.011682 BFGS: 267 15:28:37 -11.287663 0.013320 BFGS: 268 15:28:37 -11.287527 0.170436 BFGS: 269 15:28:37 -11.287674 0.011194 BFGS: 270 15:28:37 -11.287683 0.012703 BFGS: 271 15:28:37 -11.287543 0.170833 BFGS: 272 15:28:37 -11.287694 0.010704 BFGS: 273 15:28:37 -11.287701 0.012091 BFGS: 274 15:28:37 -11.287558 0.171165 BFGS: 275 15:28:37 -11.287711 0.010218 BFGS: 276 15:28:37 -11.287718 0.011487 BFGS: 277 15:28:37 -11.287572 0.171432 BFGS: 278 15:28:37 -11.287727 0.009737 BFGS: 279 15:28:37 -11.287734 0.010895 BFGS: 280 15:28:37 -11.287584 0.171632 BFGS: 281 15:28:37 -11.287742 0.009262 BFGS: 282 15:28:37 -11.287748 0.010315 BFGS: 283 15:28:37 -11.287596 0.171767 BFGS: 284 15:28:37 -11.287755 0.008794 BFGS: 285 15:28:37 -11.287761 0.009748 BFGS: 286 15:28:37 -11.287606 0.171840 BFGS: 287 15:28:37 -11.287767 0.008333 BFGS: 288 15:28:37 -11.287772 0.009195 BFGS: 289 15:28:37 -11.287615 0.171856 BFGS: 290 15:28:37 -11.287778 0.007880 BFGS: 291 15:28:37 -11.287783 0.008655 BFGS: 292 15:28:37 -11.287623 0.171817 BFGS: 293 15:28:37 -11.287788 0.007434 BFGS: 294 15:28:38 -11.287793 0.008129 BFGS: 295 15:28:38 -11.287631 0.171729 BFGS: 296 15:28:38 -11.287797 0.006998 BFGS: 297 15:28:38 -11.287801 0.007618 BFGS: 298 15:28:38 -11.287638 0.171597 BFGS: 299 15:28:38 -11.287806 0.006571 BFGS: 300 15:28:38 -11.287809 0.007122 BFGS: 301 15:28:38 -11.287644 0.171426 BFGS: 302 15:28:38 -11.287813 0.006154 BFGS: 303 15:28:38 -11.287816 0.006642 BFGS: 304 15:28:38 -11.287661 0.166264 BFGS: 305 15:28:38 -11.287820 0.005794 BFGS: 306 15:28:38 -11.287823 0.006316 BFGS: 307 15:28:38 -11.287686 0.156750 BFGS: 308 15:28:38 -11.287826 0.005681 BFGS: 309 15:28:38 -11.287829 0.006337 BFGS: 310 15:28:38 -11.287726 0.138263 BFGS: 311 15:28:38 -11.287832 0.006058 BFGS: 312 15:28:38 -11.287834 0.007042 BFGS: 313 15:28:38 -11.287780 0.106833 BFGS: 314 15:28:38 -11.287838 0.007518 BFGS: 315 15:28:38 -11.287840 0.009226 BFGS: 316 15:28:38 -11.287828 0.065503 BFGS: 317 15:28:38 -11.287844 0.011609 BFGS: 318 15:28:38 -11.287846 0.014256 BFGS: 319 15:28:38 -11.287847 0.034795 BFGS: 320 15:28:38 -11.287850 0.019106 BFGS: 321 15:28:38 -11.287851 0.016654 BFGS: 322 15:28:38 -11.287860 0.012424 BFGS: 323 15:28:38 -11.287864 0.013024 BFGS: 324 15:28:38 -11.287869 0.001759 BFGS: 325 15:28:38 -11.287833 0.077869 BFGS: 326 15:28:38 -11.287870 0.002754 BFGS: 327 15:28:38 -11.287870 0.002117 BFGS: 328 15:28:38 -11.287742 0.140667 BFGS: 329 15:28:38 -11.287871 0.002592 BFGS: 330 15:28:38 -11.287871 0.002559 BFGS: 331 15:28:38 -11.287755 0.133532 BFGS: 332 15:28:38 -11.287871 0.002726 BFGS: 333 15:28:38 -11.287871 0.002619 BFGS: 334 15:28:38 -11.287753 0.134474 BFGS: 335 15:28:38 -11.287872 0.002590 BFGS: 336 15:28:38 -11.287872 0.002433 BFGS: 337 15:28:38 -11.287772 0.123247 BFGS: 338 15:28:38 -11.287872 0.002402 BFGS: 339 15:28:38 -11.287872 0.002243 BFGS: 340 15:28:38 -11.287818 0.091291 BFGS: 341 15:28:38 -11.287873 0.002268 BFGS: 342 15:28:38 -11.287873 0.002077 BFGS: 343 15:28:38 -11.287844 0.066619 BFGS: 344 15:28:38 -11.287873 0.002056 BFGS: 345 15:28:38 -11.287873 0.001770 BFGS: 346 15:28:38 -11.287863 0.041499 BFGS: 347 15:28:38 -11.287873 0.001585 BFGS: 348 15:28:38 -11.287874 0.001073 BFGS: 349 15:28:38 -11.287872 0.018844 BFGS: 350 15:28:38 -11.287874 0.000340 BFGS: 351 15:28:38 -11.287874 0.000585 BFGS: 352 15:28:38 -11.287874 0.005315 BFGS: 353 15:28:38 -11.287874 0.001993 BFGS: 354 15:28:38 -11.287874 0.001880 BFGS: 355 15:28:38 -11.287874 0.001046 BFGS: 356 15:28:38 -11.287874 0.000260 BFGS: 357 15:28:38 -11.287874 0.000025 BFGS: 358 15:28:38 -11.287874 0.000002 BFGS: 359 15:28:38 -11.287874 0.000000 BFGS: 360 15:28:38 -11.287874 0.000000 Minimization converged after 360 steps. Maximum force component: 3.083765201323954e-09 eV/Angstrom Maximum stress component: 3.766511261805264e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[9.87269726e-10 1.26580780e-32 8.86280008e-01] [9.99999999e-01 1.45967025e-32 1.13719992e-01] [5.00000001e-01 5.00000000e-01 8.86280008e-01] [4.99999999e-01 5.00000000e-01 1.13719992e-01]] cellpar = Cell([[7.033636644747135, 2.2765952780244112e-17, 0.9795042689786414], [7.880578152123144e-18, 6.755471864274898, 5.551507792635733e-17], [-4.655049616630918, 3.6644476995497866e-17, 2.873623815560745]]) forces = [[-3.08376520e-09 2.15477230e-26 1.71788045e-09] [ 3.08376520e-09 -2.15477230e-26 -1.71788045e-09] [-3.08376520e-09 2.15477230e-26 1.71788045e-09] [ 3.08376520e-09 -2.15477230e-26 -1.71788045e-09]] stress = [ 3.76651126e-11 -1.57492069e-12 1.43850787e-11 3.15881523e-29 -2.81471294e-11 -4.47630390e-29] energy per atom = -2.7133260214399457 =============================================== 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.