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_KeithFantauzziJacob_2010_AuO__SM_974345878378_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 16:30:17 -10.868582 1.029792 BFGS: 1 16:30:18 -10.841268 2.246427 BFGS: 2 16:30:18 -10.892003 0.480600 BFGS: 3 16:30:18 -10.903743 0.469809 BFGS: 4 16:30:18 -10.957671 0.758266 BFGS: 5 16:30:18 -11.004243 0.931206 BFGS: 6 16:30:18 -11.046547 1.057200 BFGS: 7 16:30:18 -11.085092 1.075307 BFGS: 8 16:30:18 -11.119765 1.024387 BFGS: 9 16:30:18 -11.150402 0.933179 BFGS: 10 16:30:18 -11.176989 0.823290 BFGS: 11 16:30:18 -11.199703 0.709950 BFGS: 12 16:30:18 -11.218864 0.602724 BFGS: 13 16:30:18 -11.234856 0.506616 BFGS: 14 16:30:18 -11.248071 0.423358 BFGS: 15 16:30:18 -11.258876 0.352593 BFGS: 16 16:30:18 -11.267596 0.292815 BFGS: 17 16:30:18 -11.274513 0.242021 BFGS: 18 16:30:18 -11.279872 0.198104 BFGS: 19 16:30:18 -11.283886 0.159040 BFGS: 20 16:30:19 -11.286737 0.122883 BFGS: 21 16:30:19 -11.288585 0.087558 BFGS: 22 16:30:19 -11.289571 0.050103 BFGS: 23 16:30:19 -11.289814 0.014640 BFGS: 24 16:30:19 -11.289821 0.003265 BFGS: 25 16:30:19 -11.289822 0.003193 BFGS: 26 16:30:19 -11.289823 0.004945 BFGS: 27 16:30:19 -11.289826 0.011263 BFGS: 28 16:30:19 -11.289834 0.021585 BFGS: 29 16:30:19 -11.289854 0.037458 BFGS: 30 16:30:19 -11.289897 0.060731 BFGS: 31 16:30:19 -11.289972 0.088095 BFGS: 32 16:30:19 -11.290086 0.100734 BFGS: 33 16:30:19 -11.290252 0.061357 BFGS: 34 16:30:19 -11.290304 0.001260 BFGS: 35 16:30:19 -11.290314 0.015616 BFGS: 36 16:30:19 -11.290317 0.004167 BFGS: 37 16:30:19 -11.290318 0.001290 BFGS: 38 16:30:19 -11.290318 0.001489 BFGS: 39 16:30:19 -11.290319 0.002586 BFGS: 40 16:30:19 -11.290319 0.005142 BFGS: 41 16:30:19 -11.290320 0.009429 BFGS: 42 16:30:19 -11.290324 0.015449 BFGS: 43 16:30:19 -11.290330 0.023135 BFGS: 44 16:30:19 -11.290344 0.028737 BFGS: 45 16:30:19 -11.290365 0.008748 BFGS: 46 16:30:19 -11.290367 0.001158 BFGS: 47 16:30:19 -11.290368 0.003289 BFGS: 48 16:30:19 -11.290368 0.001483 BFGS: 49 16:30:19 -11.290368 0.000914 BFGS: 50 16:30:19 -11.290368 0.001940 BFGS: 51 16:30:19 -11.290368 0.003901 BFGS: 52 16:30:19 -11.290369 0.006739 BFGS: 53 16:30:19 -11.290370 0.011086 BFGS: 54 16:30:19 -11.290372 0.016895 BFGS: 55 16:30:19 -11.290376 0.021842 BFGS: 56 16:30:19 -11.290381 0.020420 BFGS: 57 16:30:19 -11.290386 0.014143 BFGS: 58 16:30:19 -11.290391 0.010769 BFGS: 59 16:30:19 -11.290393 0.009536 BFGS: 60 16:30:19 -11.290390 0.026813 BFGS: 61 16:30:19 -11.290395 0.003544 BFGS: 62 16:30:19 -11.290395 0.001048 BFGS: 63 16:30:19 -11.290396 0.005030 BFGS: 64 16:30:19 -11.290396 0.000944 BFGS: 65 16:30:19 -11.290396 0.000686 BFGS: 66 16:30:19 -11.290396 0.000339 BFGS: 67 16:30:19 -11.290396 0.000339 BFGS: 68 16:30:19 -11.290396 0.000908 BFGS: 69 16:30:19 -11.290396 0.001661 BFGS: 70 16:30:19 -11.290396 0.002685 BFGS: 71 16:30:19 -11.290396 0.003682 BFGS: 72 16:30:19 -11.290397 0.004640 BFGS: 73 16:30:19 -11.290397 0.005173 BFGS: 74 16:30:19 -11.290398 0.004277 BFGS: 75 16:30:19 -11.290398 0.000406 BFGS: 76 16:30:19 -11.290398 0.000113 BFGS: 77 16:30:19 -11.290398 0.000102 BFGS: 78 16:30:19 -11.290398 0.000009 BFGS: 79 16:30:19 -11.290398 0.000001 BFGS: 80 16:30:19 -11.290398 0.000000 BFGS: 81 16:30:19 -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 16:30:23 -8.046737 2.132775 BFGS: 1 16:30:23 -8.144281 2.232193 BFGS: 2 16:30:23 -8.388207 2.248677 BFGS: 3 16:30:23 -8.627758 2.098493 BFGS: 4 16:30:23 -8.855192 1.937381 BFGS: 5 16:30:23 -9.065273 1.752947 BFGS: 6 16:30:23 -9.264550 1.611101 BFGS: 7 16:30:23 -9.459339 1.474637 BFGS: 8 16:30:23 -9.635363 1.310835 BFGS: 9 16:30:23 -9.795837 1.151496 BFGS: 10 16:30:23 -9.941832 1.005985 BFGS: 11 16:30:23 -10.074553 0.873716 BFGS: 12 16:30:23 -10.195119 0.789151 BFGS: 13 16:30:23 -10.304561 0.716628 BFGS: 14 16:30:24 -10.403829 0.650293 BFGS: 15 16:30:24 -10.493796 0.589649 BFGS: 16 16:30:24 -10.575265 0.534236 BFGS: 17 16:30:24 -10.648972 0.483628 BFGS: 18 16:30:24 -10.715593 0.437429 BFGS: 19 16:30:24 -10.775719 0.395298 BFGS: 20 16:30:24 -10.829923 0.356895 BFGS: 21 16:30:24 -10.878742 0.321899 BFGS: 22 16:30:24 -10.922666 0.294592 BFGS: 23 16:30:24 -10.962140 0.275822 BFGS: 24 16:30:24 -10.997565 0.257746 BFGS: 25 16:30:24 -11.029311 0.240378 BFGS: 26 16:30:24 -11.057711 0.223727 BFGS: 27 16:30:24 -11.083071 0.207795 BFGS: 28 16:30:24 -11.105670 0.192580 BFGS: 29 16:30:24 -11.125762 0.178075 BFGS: 30 16:30:24 -11.143579 0.164270 BFGS: 31 16:30:24 -11.159326 0.151153 BFGS: 32 16:30:24 -11.173202 0.138706 BFGS: 33 16:30:24 -11.185384 0.126910 BFGS: 34 16:30:24 -11.196037 0.115742 BFGS: 35 16:30:24 -11.205309 0.105676 BFGS: 36 16:30:24 -11.213338 0.104172 BFGS: 37 16:30:24 -11.220246 0.101502 BFGS: 38 16:30:24 -11.226149 0.097777 BFGS: 39 16:30:24 -11.231147 0.093090 BFGS: 40 16:30:24 -11.235337 0.087517 BFGS: 41 16:30:24 -11.238802 0.081115 BFGS: 42 16:30:24 -11.241620 0.073915 BFGS: 43 16:30:24 -11.243863 0.065922 BFGS: 44 16:30:24 -11.245594 0.057095 BFGS: 45 16:30:24 -11.246872 0.047323 BFGS: 46 16:30:24 -11.247748 0.036362 BFGS: 47 16:30:24 -11.248272 0.023656 BFGS: 48 16:30:24 -11.248486 0.009928 BFGS: 49 16:30:24 -11.248498 0.010098 BFGS: 50 16:30:24 -11.248500 0.010167 BFGS: 51 16:30:24 -11.248510 0.010280 BFGS: 52 16:30:24 -11.248532 0.010426 BFGS: 53 16:30:24 -11.248612 0.010692 BFGS: 54 16:30:24 -11.248830 0.017894 BFGS: 55 16:30:24 -11.249219 0.011312 BFGS: 56 16:30:24 -11.249741 0.035687 BFGS: 57 16:30:24 -11.250296 0.083015 BFGS: 58 16:30:24 -11.250832 0.126427 BFGS: 59 16:30:24 -11.251365 0.163440 BFGS: 60 16:30:24 -11.251904 0.193681 BFGS: 61 16:30:24 -11.252454 0.216962 BFGS: 62 16:30:24 -11.253013 0.233223 BFGS: 63 16:30:24 -11.253580 0.242555 BFGS: 64 16:30:24 -11.254146 0.245285 BFGS: 65 16:30:24 -11.254705 0.242042 BFGS: 66 16:30:24 -11.255244 0.233705 BFGS: 67 16:30:24 -11.255755 0.221218 BFGS: 68 16:30:24 -11.256225 0.205369 BFGS: 69 16:30:25 -11.256647 0.186678 BFGS: 70 16:30:25 -11.257012 0.165407 BFGS: 71 16:30:25 -11.257317 0.141641 BFGS: 72 16:30:25 -11.257559 0.115381 BFGS: 73 16:30:25 -11.257739 0.086693 BFGS: 74 16:30:25 -11.257867 0.056243 BFGS: 75 16:30:25 -11.257968 0.029359 BFGS: 76 16:30:25 -11.258081 0.029423 BFGS: 77 16:30:25 -11.258271 0.044615 BFGS: 78 16:30:25 -11.258486 0.050701 BFGS: 79 16:30:25 -11.258732 0.046496 BFGS: 80 16:30:25 -11.259016 0.034983 BFGS: 81 16:30:25 -11.259357 0.021401 BFGS: 82 16:30:25 -11.259795 0.034337 BFGS: 83 16:30:25 -11.260421 0.084994 BFGS: 84 16:30:25 -11.261563 0.233548 BFGS: 85 16:30:25 -11.262615 0.118263 BFGS: 86 16:30:25 -11.264301 0.287826 BFGS: 87 16:30:25 -11.265616 0.257243 BFGS: 88 16:30:25 -11.266922 0.220492 BFGS: 89 16:30:25 -11.268227 0.209605 BFGS: 90 16:30:25 -11.269516 0.176848 BFGS: 91 16:30:25 -11.270798 0.194008 BFGS: 92 16:30:25 -11.272023 0.137440 BFGS: 93 16:30:25 -11.273225 0.166483 BFGS: 94 16:30:25 -11.274344 0.130694 BFGS: 95 16:30:25 -11.275385 0.141856 BFGS: 96 16:30:25 -11.276305 0.115958 BFGS: 97 16:30:25 -11.277082 0.127958 BFGS: 98 16:30:25 -11.277676 0.094200 BFGS: 99 16:30:25 -11.278059 0.134023 BFGS: 100 16:30:25 -11.278201 0.024852 BFGS: 101 16:30:25 -11.278281 0.137567 BFGS: 102 16:30:25 -11.278409 0.149644 BFGS: 103 16:30:25 -11.279262 0.195742 BFGS: 104 16:30:25 -11.279808 0.136321 BFGS: 105 16:30:25 -11.280150 0.181698 BFGS: 106 16:30:25 -11.280289 0.147547 BFGS: 107 16:30:25 -11.280675 0.140639 BFGS: 108 16:30:25 -11.280904 0.041235 BFGS: 109 16:30:25 -11.281074 0.026974 BFGS: 110 16:30:25 -11.281187 0.124692 BFGS: 111 16:30:25 -11.281282 0.052509 BFGS: 112 16:30:25 -11.281417 0.056048 BFGS: 113 16:30:26 -11.281516 0.033145 BFGS: 114 16:30:26 -11.281569 0.050735 BFGS: 115 16:30:26 -11.281591 0.081908 BFGS: 116 16:30:26 -11.281619 0.088776 BFGS: 117 16:30:26 -11.281656 0.027120 BFGS: 118 16:30:26 -11.281675 0.007145 BFGS: 119 16:30:26 -11.281630 0.119758 BFGS: 120 16:30:26 -11.281687 0.005259 BFGS: 121 16:30:26 -11.281694 0.007035 BFGS: 122 16:30:26 -11.281667 0.106310 BFGS: 123 16:30:26 -11.281708 0.008737 BFGS: 124 16:30:26 -11.281715 0.011792 BFGS: 125 16:30:26 -11.281703 0.094983 BFGS: 126 16:30:26 -11.281733 0.009616 BFGS: 127 16:30:26 -11.281742 0.011337 BFGS: 128 16:30:26 -11.281743 0.086088 BFGS: 129 16:30:26 -11.281767 0.006949 BFGS: 130 16:30:26 -11.281780 0.008287 BFGS: 131 16:30:26 -11.281792 0.081679 BFGS: 132 16:30:26 -11.281817 0.005938 BFGS: 133 16:30:26 -11.281838 0.006036 BFGS: 134 16:30:26 -11.281863 0.081362 BFGS: 135 16:30:26 -11.281899 0.008924 BFGS: 136 16:30:26 -11.281951 0.008910 BFGS: 137 16:30:26 -11.281983 0.095916 BFGS: 138 16:30:26 -11.282051 0.019083 BFGS: 139 16:30:26 -11.282161 0.042873 BFGS: 140 16:30:27 -11.282195 0.128079 BFGS: 141 16:30:27 -11.282332 0.028435 BFGS: 142 16:30:27 -11.282469 0.051583 BFGS: 143 16:30:27 -11.282545 0.117598 BFGS: 144 16:30:27 -11.282720 0.051346 BFGS: 145 16:30:27 -11.282816 0.101466 BFGS: 146 16:30:27 -11.283008 0.052741 BFGS: 147 16:30:27 -11.283125 0.048585 BFGS: 148 16:30:27 -11.283148 0.113807 BFGS: 149 16:30:27 -11.283288 0.029455 BFGS: 150 16:30:27 -11.283243 0.097892 BFGS: 151 16:30:27 -11.283302 0.007149 BFGS: 152 16:30:27 -11.283305 0.005799 BFGS: 153 16:30:27 -11.283307 0.015421 BFGS: 154 16:30:27 -11.283308 0.014001 BFGS: 155 16:30:27 -11.283313 0.004704 BFGS: 156 16:30:27 -11.283313 0.005162 BFGS: 157 16:30:27 -11.283314 0.006557 BFGS: 158 16:30:27 -11.283315 0.008500 BFGS: 159 16:30:27 -11.283319 0.012099 BFGS: 160 16:30:27 -11.283329 0.016278 BFGS: 161 16:30:27 -11.283354 0.022406 BFGS: 162 16:30:28 -11.283414 0.020928 BFGS: 163 16:30:28 -11.283497 0.052620 BFGS: 164 16:30:28 -11.283560 0.007020 BFGS: 165 16:30:28 -11.283646 0.017236 BFGS: 166 16:30:28 -11.283770 0.020108 BFGS: 167 16:30:28 -11.283919 0.015984 BFGS: 168 16:30:28 -11.284084 0.010100 BFGS: 169 16:30:28 -11.284259 0.006943 BFGS: 170 16:30:28 -11.284441 0.010273 BFGS: 171 16:30:28 -11.284627 0.016918 BFGS: 172 16:30:28 -11.284817 0.024771 BFGS: 173 16:30:28 -11.285007 0.032963 BFGS: 174 16:30:28 -11.285195 0.042481 BFGS: 175 16:30:28 -11.285377 0.050077 BFGS: 176 16:30:28 -11.285532 0.065467 BFGS: 177 16:30:28 -11.285644 0.049935 BFGS: 178 16:30:28 -11.285743 0.114251 BFGS: 179 16:30:28 -11.285819 0.086735 BFGS: 180 16:30:28 -11.285902 0.069176 BFGS: 181 16:30:28 -11.286020 0.037818 BFGS: 182 16:30:28 -11.286200 0.026537 BFGS: 183 16:30:28 -11.286327 0.069640 BFGS: 184 16:30:28 -11.286446 0.084439 BFGS: 185 16:30:28 -11.286570 0.074583 BFGS: 186 16:30:28 -11.286672 0.042637 BFGS: 187 16:30:28 -11.286707 0.009617 BFGS: 188 16:30:28 -11.286713 0.016394 BFGS: 189 16:30:28 -11.286721 0.004940 BFGS: 190 16:30:28 -11.286722 0.005699 BFGS: 191 16:30:28 -11.286723 0.001965 BFGS: 192 16:30:28 -11.286723 0.002188 BFGS: 193 16:30:28 -11.286723 0.002260 BFGS: 194 16:30:28 -11.286723 0.002715 BFGS: 195 16:30:28 -11.286723 0.003278 BFGS: 196 16:30:28 -11.286724 0.004348 BFGS: 197 16:30:28 -11.286725 0.005839 BFGS: 198 16:30:29 -11.286729 0.006431 BFGS: 199 16:30:29 -11.286740 0.016270 BFGS: 200 16:30:29 -11.286759 0.018921 BFGS: 201 16:30:29 -11.286813 0.011632 BFGS: 202 16:30:29 -11.286391 0.268216 BFGS: 203 16:30:29 -11.286865 0.030163 BFGS: 204 16:30:29 -11.286880 0.007578 BFGS: 205 16:30:29 -11.286890 0.003196 BFGS: 206 16:30:29 -11.286903 0.010865 BFGS: 207 16:30:29 -11.286907 0.068796 BFGS: 208 16:30:29 -11.286924 0.022617 BFGS: 209 16:30:29 -11.286937 0.020035 BFGS: 210 16:30:29 -11.286981 0.072909 BFGS: 211 16:30:29 -11.287013 0.013128 BFGS: 212 16:30:29 -11.287043 0.029901 BFGS: 213 16:30:29 -11.287024 0.114263 BFGS: 214 16:30:29 -11.287088 0.016414 BFGS: 215 16:30:29 -11.287113 0.011497 BFGS: 216 16:30:29 -11.286935 0.204929 BFGS: 217 16:30:29 -11.287141 0.008774 BFGS: 218 16:30:29 -11.287161 0.005773 BFGS: 219 16:30:29 -11.286635 0.299842 BFGS: 220 16:30:29 -11.287174 0.011079 BFGS: 221 16:30:29 -11.287186 0.010077 BFGS: 222 16:30:29 -11.286770 0.273804 BFGS: 223 16:30:29 -11.287200 0.012105 BFGS: 224 16:30:29 -11.287213 0.009904 BFGS: 225 16:30:29 -11.286938 0.234069 BFGS: 226 16:30:29 -11.287229 0.010525 BFGS: 227 16:30:29 -11.287244 0.006721 BFGS: 228 16:30:29 -11.287092 0.191986 BFGS: 229 16:30:29 -11.287265 0.008876 BFGS: 230 16:30:29 -11.287283 0.003666 BFGS: 231 16:30:29 -11.287150 0.178344 BFGS: 232 16:30:29 -11.287081 0.168384 BFGS: 233 16:30:29 -11.287196 0.136070 BFGS: 234 16:30:29 -11.287218 0.115976 BFGS: 235 16:30:29 -11.287282 0.078087 BFGS: 236 16:30:30 -11.287319 0.029301 BFGS: 237 16:30:30 -11.287326 0.005452 BFGS: 238 16:30:30 -11.287326 0.001753 BFGS: 239 16:30:30 -11.287326 0.001763 BFGS: 240 16:30:30 -11.287327 0.001965 BFGS: 241 16:30:30 -11.287327 0.001869 BFGS: 242 16:30:30 -11.287327 0.002111 BFGS: 243 16:30:30 -11.287327 0.003060 BFGS: 244 16:30:30 -11.287328 0.005421 BFGS: 245 16:30:30 -11.287329 0.009294 BFGS: 246 16:30:30 -11.287333 0.015793 BFGS: 247 16:30:30 -11.287342 0.026521 BFGS: 248 16:30:30 -11.287355 0.039793 BFGS: 249 16:30:30 -11.287377 0.046584 BFGS: 250 16:30:30 -11.287429 0.045484 BFGS: 251 16:30:30 -11.287494 0.005276 BFGS: 252 16:30:30 -11.287473 0.104599 BFGS: 253 16:30:30 -11.287530 0.002989 BFGS: 254 16:30:30 -11.287551 0.007834 BFGS: 255 16:30:30 -11.287573 0.071766 BFGS: 256 16:30:30 -11.287595 0.015064 BFGS: 257 16:30:30 -11.287616 0.014358 BFGS: 258 16:30:30 -11.287632 0.070847 BFGS: 259 16:30:30 -11.287658 0.011422 BFGS: 260 16:30:30 -11.287681 0.010703 BFGS: 261 16:30:30 -11.287683 0.082543 BFGS: 262 16:30:30 -11.287712 0.001712 BFGS: 263 16:30:30 -11.287728 0.007715 BFGS: 264 16:30:31 -11.287717 0.087555 BFGS: 265 16:30:31 -11.287747 0.005243 BFGS: 266 16:30:31 -11.287757 0.009707 BFGS: 267 16:30:31 -11.287750 0.079853 BFGS: 268 16:30:31 -11.287773 0.008553 BFGS: 269 16:30:31 -11.287781 0.011804 BFGS: 270 16:30:31 -11.287775 0.074637 BFGS: 271 16:30:31 -11.287795 0.009038 BFGS: 272 16:30:31 -11.287802 0.011276 BFGS: 273 16:30:31 -11.287796 0.070749 BFGS: 274 16:30:31 -11.287814 0.007159 BFGS: 275 16:30:31 -11.287820 0.009283 BFGS: 276 16:30:31 -11.287812 0.068982 BFGS: 277 16:30:31 -11.287830 0.005414 BFGS: 278 16:30:31 -11.287835 0.007547 BFGS: 279 16:30:31 -11.287824 0.067284 BFGS: 280 16:30:31 -11.287842 0.004626 BFGS: 281 16:30:31 -11.287845 0.006543 BFGS: 282 16:30:31 -11.287833 0.065276 BFGS: 283 16:30:31 -11.287851 0.004272 BFGS: 284 16:30:31 -11.287853 0.005839 BFGS: 285 16:30:31 -11.287840 0.063057 BFGS: 286 16:30:31 -11.287857 0.003928 BFGS: 287 16:30:31 -11.287859 0.005140 BFGS: 288 16:30:31 -11.287845 0.060741 BFGS: 289 16:30:31 -11.287862 0.003479 BFGS: 290 16:30:32 -11.287864 0.004381 BFGS: 291 16:30:32 -11.287854 0.051303 BFGS: 292 16:30:32 -11.287866 0.003302 BFGS: 293 16:30:32 -11.287867 0.004291 BFGS: 294 16:30:32 -11.287864 0.036197 BFGS: 295 16:30:32 -11.287869 0.004129 BFGS: 296 16:30:32 -11.287870 0.005212 BFGS: 297 16:30:32 -11.287870 0.020339 BFGS: 298 16:30:32 -11.287872 0.005856 BFGS: 299 16:30:32 -11.287872 0.005473 BFGS: 300 16:30:32 -11.287873 0.008523 BFGS: 301 16:30:32 -11.287874 0.002982 BFGS: 302 16:30:32 -11.287874 0.002054 BFGS: 303 16:30:32 -11.287874 0.000720 BFGS: 304 16:30:32 -11.287874 0.000467 BFGS: 305 16:30:32 -11.287874 0.000351 BFGS: 306 16:30:32 -11.287874 0.000023 BFGS: 307 16:30:32 -11.287874 0.000000 BFGS: 308 16:30:32 -11.287874 0.000000 BFGS: 309 16:30:32 -11.287874 0.000000 Minimization converged after 309 steps. Maximum force component: 2.2803731887409885e-10 eV/Angstrom Maximum stress component: 3.2466753796598475e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[1.13281706e-10 4.56146954e-34 8.86280007e-01] [1.00000000e+00 0.00000000e+00 1.13719993e-01] [5.00000000e-01 5.00000000e-01 8.86280007e-01] [5.00000000e-01 5.00000000e-01 1.13719993e-01]] cellpar = Cell([[7.0921734064458715, -4.420187945648998e-17, 0.36407324203142327], [-4.536406373414661e-17, 6.755471864097031, -1.0374632814804118e-16], [-4.387490288098011, -6.474014069118298e-17, 3.267587746280343]]) forces = [[-2.28037319e-10 -1.88493947e-27 1.13698228e-10] [ 2.28037319e-10 1.88493947e-27 -1.13698228e-10] [-2.28037319e-10 -1.88493947e-27 1.13698228e-10] [ 2.28037319e-10 1.88493947e-27 -1.13698228e-10]] stress = [-2.65345429e-12 -3.24667538e-12 -3.64233477e-13 1.44318395e-29 4.23896373e-13 -1.77526052e-30] energy per atom = -2.713326021439944 =============================================== 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.