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_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== 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 15:28:33 -11.290396 0.000339 BFGS: 68 15:28:33 -11.290396 0.000908 BFGS: 69 15:28:33 -11.290396 0.001661 BFGS: 70 15:28:33 -11.290396 0.002685 BFGS: 71 15:28:33 -11.290396 0.003682 BFGS: 72 15:28:33 -11.290397 0.004640 BFGS: 73 15:28:33 -11.290397 0.005173 BFGS: 74 15:28:33 -11.290398 0.004277 BFGS: 75 15:28:33 -11.290398 0.000406 BFGS: 76 15:28:33 -11.290398 0.000113 BFGS: 77 15:28:33 -11.290398 0.000102 BFGS: 78 15:28:33 -11.290398 0.000009 BFGS: 79 15:28:33 -11.290398 0.000001 BFGS: 80 15:28:33 -11.290398 0.000000 BFGS: 81 15:28:33 -11.290398 0.000000 Minimization converged after 81 steps. Maximum force component: 3.877988396327044e-09 eV/Angstrom Maximum stress component: 6.92797970824401e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[8.92124687e-02 0.00000000e+00 1.33818703e-01] [9.10787531e-01 1.69615096e-33 8.66181297e-01] [5.89212469e-01 5.00000000e-01 1.33818703e-01] [4.10787531e-01 5.00000000e-01 8.66181297e-01]] cellpar = Cell([[7.864845849809253, 5.150268715097328e-18, -0.1741045571558025], [3.624623229217503e-18, 4.5418833444530815, -1.2540193274140196e-17], [-5.140339675416216, -1.572671000385038e-17, 4.763971402698746]]) forces = [[ 4.16540105e-12 1.03105080e-26 -3.87798840e-09] [-4.16540105e-12 -1.03105080e-26 3.87798840e-09] [ 4.16540105e-12 1.03105080e-26 -3.87798840e-09] [-4.16540105e-12 -1.03105080e-26 3.87798840e-09]] stress = [-2.73007258e-12 5.28880786e-12 6.92797971e-11 5.07436447e-30 6.27495373e-12 4.22162203e-30] energy per atom = -2.713957018864892 =============================================== ==== 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 15:28:35 -11.248500 0.010167 BFGS: 51 15:28:35 -11.248510 0.010280 BFGS: 52 15:28:35 -11.248532 0.010426 BFGS: 53 15:28:35 -11.248612 0.010692 BFGS: 54 15:28:35 -11.248830 0.017894 BFGS: 55 15:28:35 -11.249219 0.011312 BFGS: 56 15:28:35 -11.249741 0.035687 BFGS: 57 15:28:35 -11.250296 0.083015 BFGS: 58 15:28:35 -11.250832 0.126427 BFGS: 59 15:28:35 -11.251365 0.163440 BFGS: 60 15:28:35 -11.251904 0.193681 BFGS: 61 15:28:35 -11.252454 0.216962 BFGS: 62 15:28:35 -11.253013 0.233223 BFGS: 63 15:28:35 -11.253580 0.242555 BFGS: 64 15:28:35 -11.254146 0.245285 BFGS: 65 15:28:35 -11.254705 0.242042 BFGS: 66 15:28:35 -11.255244 0.233705 BFGS: 67 15:28:35 -11.255755 0.221218 BFGS: 68 15:28:35 -11.256225 0.205369 BFGS: 69 15:28:35 -11.256647 0.186678 BFGS: 70 15:28:35 -11.257012 0.165407 BFGS: 71 15:28:35 -11.257317 0.141641 BFGS: 72 15:28:35 -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 0.081908 BFGS: 116 15:28:36 -11.281619 0.088777 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 0.119757 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 0.052742 BFGS: 147 15:28:36 -11.283125 0.048582 BFGS: 148 15:28:36 -11.283148 0.113791 BFGS: 149 15:28:36 -11.283288 0.029443 BFGS: 150 15:28:36 -11.283243 0.097899 BFGS: 151 15:28:36 -11.283302 0.007144 BFGS: 152 15:28:36 -11.283305 0.005801 BFGS: 153 15:28:36 -11.283307 0.015426 BFGS: 154 15:28:36 -11.283308 0.014004 BFGS: 155 15:28:36 -11.283313 0.004705 BFGS: 156 15:28:36 -11.283313 0.005161 BFGS: 157 15:28:36 -11.283314 0.006555 BFGS: 158 15:28:36 -11.283315 0.008496 BFGS: 159 15:28:36 -11.283319 0.012093 BFGS: 160 15:28:36 -11.283329 0.016269 BFGS: 161 15:28:36 -11.283354 0.022397 BFGS: 162 15:28:36 -11.283414 0.020918 BFGS: 163 15:28:36 -11.283497 0.052596 BFGS: 164 15:28:36 -11.283560 0.007005 BFGS: 165 15:28:36 -11.283646 0.017244 BFGS: 166 15:28:36 -11.283770 0.020100 BFGS: 167 15:28:36 -11.283919 0.015967 BFGS: 168 15:28:36 -11.284084 0.010085 BFGS: 169 15:28:36 -11.284259 0.006942 BFGS: 170 15:28:36 -11.284441 0.010284 BFGS: 171 15:28:36 -11.284628 0.016929 BFGS: 172 15:28:36 -11.284817 0.024782 BFGS: 173 15:28:36 -11.285007 0.032968 BFGS: 174 15:28:36 -11.285195 0.042494 BFGS: 175 15:28:36 -11.285377 0.050045 BFGS: 176 15:28:36 -11.285532 0.065593 BFGS: 177 15:28:36 -11.285644 0.049644 BFGS: 178 15:28:37 -11.285743 0.113750 BFGS: 179 15:28:37 -11.285819 0.086647 BFGS: 180 15:28:37 -11.285902 0.069148 BFGS: 181 15:28:37 -11.286020 0.037798 BFGS: 182 15:28:37 -11.286200 0.026639 BFGS: 183 15:28:37 -11.286328 0.069663 BFGS: 184 15:28:37 -11.286446 0.084416 BFGS: 185 15:28:37 -11.286570 0.074535 BFGS: 186 15:28:37 -11.286672 0.042576 BFGS: 187 15:28:37 -11.286707 0.009578 BFGS: 188 15:28:37 -11.286713 0.016399 BFGS: 189 15:28:37 -11.286721 0.004987 BFGS: 190 15:28:37 -11.286722 0.005744 BFGS: 191 15:28:37 -11.286723 0.001960 BFGS: 192 15:28:37 -11.286723 0.002187 BFGS: 193 15:28:37 -11.286723 0.002258 BFGS: 194 15:28:37 -11.286723 0.002729 BFGS: 195 15:28:37 -11.286723 0.003307 BFGS: 196 15:28:37 -11.286724 0.004409 BFGS: 197 15:28:37 -11.286725 0.005931 BFGS: 198 15:28:37 -11.286730 0.006409 BFGS: 199 15:28:37 -11.286740 0.019010 BFGS: 200 15:28:37 -11.286760 0.013018 BFGS: 201 15:28:37 -11.286766 0.099728 BFGS: 202 15:28:37 -11.286852 0.018186 BFGS: 203 15:28:37 -11.286874 0.015955 BFGS: 204 15:28:37 -11.286893 0.033840 BFGS: 205 15:28:37 -11.286895 0.002140 BFGS: 206 15:28:37 -11.286906 0.017614 BFGS: 207 15:28:37 -11.286922 0.068014 BFGS: 208 15:28:37 -11.286943 0.030747 BFGS: 209 15:28:37 -11.286963 0.023520 BFGS: 210 15:28:37 -11.286959 0.116750 BFGS: 211 15:28:37 -11.287016 0.005895 BFGS: 212 15:28:37 -11.287043 0.007145 BFGS: 213 15:28:37 -11.286881 0.191782 BFGS: 214 15:28:37 -11.287061 0.006316 BFGS: 215 15:28:37 -11.287076 0.010499 BFGS: 216 15:28:37 -11.286973 0.169150 BFGS: 217 15:28:37 -11.287096 0.010429 BFGS: 218 15:28:37 -11.287111 0.015510 BFGS: 219 15:28:37 -11.287007 0.168554 BFGS: 220 15:28:37 -11.287131 0.016151 BFGS: 221 15:28:37 -11.287144 0.020544 BFGS: 222 15:28:37 -11.287051 0.163887 BFGS: 223 15:28:37 -11.287165 0.020203 BFGS: 224 15:28:37 -11.287179 0.023772 BFGS: 225 15:28:37 -11.287095 0.160359 BFGS: 226 15:28:37 -11.287202 0.021793 BFGS: 227 15:28:37 -11.287217 0.024598 BFGS: 228 15:28:37 -11.287138 0.158209 BFGS: 229 15:28:37 -11.287242 0.020949 BFGS: 230 15:28:37 -11.287257 0.023339 BFGS: 231 15:28:37 -11.287179 0.157659 BFGS: 232 15:28:37 -11.287283 0.018759 BFGS: 233 15:28:37 -11.287299 0.021162 BFGS: 234 15:28:37 -11.287218 0.158439 BFGS: 235 15:28:37 -11.287324 0.016618 BFGS: 236 15:28:37 -11.287340 0.019260 BFGS: 237 15:28:37 -11.287254 0.160051 BFGS: 238 15:28:37 -11.287364 0.015245 BFGS: 239 15:28:37 -11.287379 0.018079 BFGS: 240 15:28:37 -11.287287 0.161875 BFGS: 241 15:28:37 -11.287402 0.014594 BFGS: 242 15:28:37 -11.287417 0.017471 BFGS: 243 15:28:37 -11.287319 0.163512 BFGS: 244 15:28:37 -11.287438 0.014339 BFGS: 245 15:28:37 -11.287452 0.017137 BFGS: 246 15:28:37 -11.287349 0.164832 BFGS: 247 15:28:37 -11.287472 0.014198 BFGS: 248 15:28:37 -11.287486 0.016851 BFGS: 249 15:28:37 -11.287378 0.165866 BFGS: 250 15:28:37 -11.287505 0.014016 BFGS: 251 15:28:37 -11.287518 0.016500 BFGS: 252 15:28:37 -11.287405 0.166705 BFGS: 253 15:28:37 -11.287535 0.013739 BFGS: 254 15:28:37 -11.287548 0.016054 BFGS: 255 15:28:37 -11.287431 0.167432 BFGS: 256 15:28:37 -11.287564 0.013370 BFGS: 257 15:28:37 -11.287576 0.015524 BFGS: 258 15:28:37 -11.287455 0.168096 BFGS: 259 15:28:37 -11.287591 0.012935 BFGS: 260 15:28:37 -11.287602 0.014937 BFGS: 261 15:28:37 -11.287477 0.168718 BFGS: 262 15:28:37 -11.287617 0.012461 BFGS: 263 15:28:37 -11.287627 0.014321 BFGS: 264 15:28:37 -11.287498 0.169299 BFGS: 265 15:28:37 -11.287640 0.011970 BFGS: 266 15:28:37 -11.287650 0.013694 BFGS: 267 15:28:37 -11.287517 0.169830 BFGS: 268 15:28:37 -11.287662 0.011475 BFGS: 269 15:28:37 -11.287671 0.013068 BFGS: 270 15:28:37 -11.287534 0.170302 BFGS: 271 15:28:37 -11.287682 0.010983 BFGS: 272 15:28:37 -11.287690 0.012450 BFGS: 273 15:28:37 -11.287550 0.170709 BFGS: 274 15:28:37 -11.287700 0.010495 BFGS: 275 15:28:37 -11.287708 0.011841 BFGS: 276 15:28:37 -11.287564 0.171045 BFGS: 277 15:28:37 -11.287717 0.010013 BFGS: 278 15:28:37 -11.287724 0.011244 BFGS: 279 15:28:37 -11.287577 0.171312 BFGS: 280 15:28:37 -11.287733 0.009538 BFGS: 281 15:28:37 -11.287739 0.010659 BFGS: 282 15:28:37 -11.287589 0.171509 BFGS: 283 15:28:37 -11.287747 0.009068 BFGS: 284 15:28:38 -11.287753 0.010085 BFGS: 285 15:28:38 -11.287600 0.171641 BFGS: 286 15:28:38 -11.287760 0.008604 BFGS: 287 15:28:38 -11.287765 0.009524 BFGS: 288 15:28:38 -11.287610 0.171711 BFGS: 289 15:28:38 -11.287772 0.008146 BFGS: 290 15:28:38 -11.287777 0.008975 BFGS: 291 15:28:38 -11.287619 0.171725 BFGS: 292 15:28:38 -11.287782 0.007696 BFGS: 293 15:28:38 -11.287787 0.008440 BFGS: 294 15:28:38 -11.287627 0.171686 BFGS: 295 15:28:38 -11.287792 0.007253 BFGS: 296 15:28:38 -11.287796 0.007919 BFGS: 297 15:28:38 -11.287634 0.171601 BFGS: 298 15:28:38 -11.287801 0.006820 BFGS: 299 15:28:38 -11.287804 0.007413 BFGS: 300 15:28:38 -11.287641 0.171472 BFGS: 301 15:28:38 -11.287809 0.006396 BFGS: 302 15:28:38 -11.287812 0.006923 BFGS: 303 15:28:38 -11.287650 0.169826 BFGS: 304 15:28:38 -11.287816 0.005998 BFGS: 305 15:28:38 -11.287819 0.006491 BFGS: 306 15:28:38 -11.287670 0.163081 BFGS: 307 15:28:38 -11.287822 0.005716 BFGS: 308 15:28:38 -11.287825 0.006277 BFGS: 309 15:28:38 -11.287700 0.150546 BFGS: 310 15:28:38 -11.287828 0.005759 BFGS: 311 15:28:38 -11.287831 0.006516 BFGS: 312 15:28:38 -11.287747 0.127225 BFGS: 313 15:28:38 -11.287834 0.006464 BFGS: 314 15:28:38 -11.287837 0.007676 BFGS: 315 15:28:38 -11.287802 0.090641 BFGS: 316 15:28:38 -11.287840 0.008716 BFGS: 317 15:28:38 -11.287843 0.010862 BFGS: 318 15:28:38 -11.287839 0.050343 BFGS: 319 15:28:38 -11.287846 0.014456 BFGS: 320 15:28:38 -11.287848 0.016632 BFGS: 321 15:28:38 -11.287850 0.030182 BFGS: 322 15:28:38 -11.287853 0.020616 BFGS: 323 15:28:38 -11.287857 0.007338 BFGS: 324 15:28:38 -11.287862 0.002470 BFGS: 325 15:28:38 -11.287852 0.052142 BFGS: 326 15:28:38 -11.287865 0.001708 BFGS: 327 15:28:38 -11.287866 0.000266 BFGS: 328 15:28:38 -11.287739 0.142229 BFGS: 329 15:28:38 -11.287867 0.001525 BFGS: 330 15:28:38 -11.287868 0.001905 BFGS: 331 15:28:38 -11.287762 0.129619 BFGS: 332 15:28:38 -11.287868 0.002817 BFGS: 333 15:28:38 -11.287869 0.002981 BFGS: 334 15:28:38 -11.287760 0.130991 BFGS: 335 15:28:38 -11.287869 0.003188 BFGS: 336 15:28:38 -11.287870 0.003055 BFGS: 337 15:28:38 -11.287750 0.136084 BFGS: 338 15:28:38 -11.287870 0.002987 BFGS: 339 15:28:38 -11.287870 0.002741 BFGS: 340 15:28:38 -11.287745 0.139177 BFGS: 341 15:28:38 -11.287871 0.002620 BFGS: 342 15:28:38 -11.287871 0.002371 BFGS: 343 15:28:38 -11.287743 0.139897 BFGS: 344 15:28:38 -11.287871 0.002275 BFGS: 345 15:28:38 -11.287871 0.002065 BFGS: 346 15:28:38 -11.287787 0.113794 BFGS: 347 15:28:38 -11.287872 0.002003 BFGS: 348 15:28:38 -11.287872 0.001782 BFGS: 349 15:28:38 -11.287829 0.082225 BFGS: 350 15:28:38 -11.287872 0.001683 BFGS: 351 15:28:38 -11.287872 0.001357 BFGS: 352 15:28:38 -11.287856 0.051848 BFGS: 353 15:28:38 -11.287873 0.001046 BFGS: 354 15:28:38 -11.287873 0.000437 BFGS: 355 15:28:38 -11.287871 0.024003 BFGS: 356 15:28:38 -11.287873 0.000641 BFGS: 357 15:28:38 -11.287874 0.001806 BFGS: 358 15:28:38 -11.287874 0.007768 BFGS: 359 15:28:38 -11.287874 0.003805 BFGS: 360 15:28:38 -11.287874 0.003557 BFGS: 361 15:28:38 -11.287874 0.001861 BFGS: 362 15:28:38 -11.287874 0.000639 BFGS: 363 15:28:38 -11.287874 0.000299 BFGS: 364 15:28:38 -11.287874 0.000083 BFGS: 365 15:28:38 -11.287874 0.000017 BFGS: 366 15:28:38 -11.287874 0.000000 BFGS: 367 15:28:38 -11.287874 0.000000 Minimization converged after 367 steps. Maximum force component: 2.3738896596011257e-09 eV/Angstrom Maximum stress component: 2.7116532915792213e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[1.00000000e+00 1.14036738e-34 8.86280007e-01] [1.13206555e-10 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([[7.033732171681805, 1.3849013366325521e-17, 0.9788180854739156], [6.259035765668992e-18, 6.75547187050307, 4.109217341927052e-17], [-4.654769251684474, 2.916136579131496e-17, 2.8740779308965423]]) forces = [[ 2.37388966e-09 -1.41804263e-26 -1.40220144e-09] [-2.37388966e-09 1.41804263e-26 1.40220144e-09] [ 2.37388966e-09 -1.41804263e-26 -1.40220144e-09] [-2.37388966e-09 1.41804263e-26 1.40220144e-09]] stress = [-2.71165329e-11 4.02982026e-12 -1.23827945e-11 -1.39171646e-29 1.74223650e-11 2.74898677e-29] energy per atom = -2.7133260214398827 =============================================== 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.