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_Buckingham_FangKeltyHe_2014_LaO__SM_576027677976_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 16:20:23 -100.154144 13.1133 BFGS: 1 16:20:23 -101.472399 14.0545 BFGS: 2 16:20:23 -102.729490 14.5269 BFGS: 3 16:20:23 -103.479087 14.1356 BFGS: 4 16:20:23 -104.127430 14.1767 BFGS: 5 16:20:23 -104.438214 13.5986 BFGS: 6 16:20:23 -104.721073 13.2497 BFGS: 7 16:20:23 -104.857754 12.8681 BFGS: 8 16:20:23 -104.877118 12.4679 BFGS: 9 16:20:23 -104.800229 12.0583 BFGS: 10 16:20:23 -104.645103 11.8782 BFGS: 11 16:20:23 -104.357656 11.4607 BFGS: 12 16:20:23 -104.033354 11.0493 BFGS: 13 16:20:23 -103.676500 10.4276 BFGS: 14 16:20:23 -103.354346 10.0410 BFGS: 15 16:20:23 -102.997516 9.6642 BFGS: 16 16:20:23 -102.611578 9.2988 BFGS: 17 16:20:23 -102.202216 8.9448 BFGS: 18 16:20:23 -101.774143 8.6027 BFGS: 19 16:20:23 -101.330569 8.2726 BFGS: 20 16:20:23 -100.874129 7.9546 BFGS: 21 16:20:23 -100.408771 7.6484 BFGS: 22 16:20:23 -99.936367 7.3537 BFGS: 23 16:20:23 -99.457718 7.0710 BFGS: 24 16:20:23 -98.977092 6.7987 BFGS: 25 16:20:23 -98.494188 6.5376 BFGS: 26 16:20:23 -98.010994 6.2867 BFGS: 27 16:20:23 -97.527759 6.0459 BFGS: 28 16:20:23 -97.045023 5.8146 BFGS: 29 16:20:23 -96.567466 5.5916 BFGS: 30 16:20:23 -96.093157 5.3773 BFGS: 31 16:20:23 -95.622674 5.1713 BFGS: 32 16:20:23 -95.156504 4.9732 BFGS: 33 16:20:23 -94.695031 4.9344 BFGS: 34 16:20:23 -93.993815 4.6070 BFGS: 35 16:20:23 -93.668869 4.4237 BFGS: 36 16:20:23 -93.232795 4.2526 BFGS: 37 16:20:23 -92.779431 4.0888 BFGS: 38 16:20:23 -92.328480 4.0701 BFGS: 39 16:20:23 -92.062269 3.7714 BFGS: 40 16:20:23 -91.700749 3.6244 BFGS: 41 16:20:23 -91.367207 3.6144 BFGS: 42 16:20:23 -91.084174 3.3419 BFGS: 43 16:20:23 -90.786158 3.2100 BFGS: 44 16:20:23 -90.500355 3.0829 BFGS: 45 16:20:23 -90.226140 2.9605 BFGS: 46 16:20:23 -89.960944 2.8427 BFGS: 47 16:20:23 -89.702863 2.7294 BFGS: 48 16:20:23 -89.450001 2.6205 BFGS: 49 16:20:23 -89.199318 2.5163 BFGS: 50 16:20:23 -88.951586 2.4156 BFGS: 51 16:20:23 -88.703734 2.3187 BFGS: 52 16:20:23 -88.453466 2.2258 BFGS: 53 16:20:23 -88.200329 2.1360 BFGS: 54 16:20:23 -87.941952 2.0495 BFGS: 55 16:20:23 -87.676542 2.0720 BFGS: 56 16:20:23 -87.426072 1.8446 BFGS: 57 16:20:23 -87.131841 1.7688 BFGS: 58 16:20:23 -86.822684 1.5180 BFGS: 59 16:20:23 -86.461347 1.4523 BFGS: 60 16:20:23 -86.073643 1.3878 BFGS: 61 16:20:23 -85.660776 1.3241 BFGS: 62 16:20:23 -85.226711 1.2609 BFGS: 63 16:20:23 -84.778092 1.1979 BFGS: 64 16:20:23 -84.322491 1.1348 BFGS: 65 16:20:23 -83.869283 1.0718 BFGS: 66 16:20:23 -83.424620 1.0090 BFGS: 67 16:20:23 -82.992324 0.9477 BFGS: 68 16:20:23 -82.578389 0.9505 BFGS: 69 16:20:23 -82.183668 0.9322 BFGS: 70 16:20:23 -81.808666 0.8955 BFGS: 71 16:20:23 -81.454950 0.8440 BFGS: 72 16:20:23 -81.121554 0.7806 BFGS: 73 16:20:23 -80.807690 0.7083 BFGS: 74 16:20:23 -80.512280 0.6301 BFGS: 75 16:20:23 -80.232825 0.5486 BFGS: 76 16:20:23 -79.970369 0.4668 BFGS: 77 16:20:23 -79.722492 0.4000 BFGS: 78 16:20:23 -79.488008 0.3573 BFGS: 79 16:20:23 -79.265883 0.3176 BFGS: 80 16:20:23 -79.054616 0.2814 BFGS: 81 16:20:23 -78.854796 0.2493 BFGS: 82 16:20:23 -78.665255 0.2234 BFGS: 83 16:20:23 -78.485707 0.2246 BFGS: 84 16:20:23 -78.315493 0.2314 BFGS: 85 16:20:23 -78.156012 0.2618 BFGS: 86 16:20:23 -78.007361 0.2860 BFGS: 87 16:20:23 -77.870818 0.3001 BFGS: 88 16:20:23 -77.748730 0.3000 BFGS: 89 16:20:23 -77.645418 0.2810 BFGS: 90 16:20:23 -77.569242 0.2363 BFGS: 91 16:20:23 -77.538172 0.2407 BFGS: 92 16:20:23 -77.599786 0.2514 BFGS: 93 16:20:23 -77.880212 0.2449 BFGS: 94 16:20:24 -78.263927 0.3847 BFGS: 95 16:20:24 -78.579122 0.4293 BFGS: 96 16:20:24 -78.868074 0.4313 BFGS: 97 16:20:24 -79.156524 0.4055 BFGS: 98 16:20:24 -79.456548 0.3549 BFGS: 99 16:20:24 -79.778804 0.2722 BFGS: 100 16:20:24 -80.080747 0.1480 BFGS: 101 16:20:24 -80.123704 0.1366 BFGS: 102 16:20:24 -80.031934 0.1449 BFGS: 103 16:20:24 -79.919254 0.1410 BFGS: 104 16:20:24 -79.801255 0.1360 BFGS: 105 16:20:24 -79.728126 0.1319 BFGS: 106 16:20:24 -79.611529 0.1232 BFGS: 107 16:20:24 -79.532714 0.1124 BFGS: 108 16:20:24 -79.488062 0.1015 BFGS: 109 16:20:24 -79.465106 0.0917 BFGS: 110 16:20:24 -79.451108 0.0832 BFGS: 111 16:20:24 -79.438576 0.0758 BFGS: 112 16:20:24 -79.426061 0.0692 BFGS: 113 16:20:24 -79.414967 0.0717 BFGS: 114 16:20:24 -79.404572 0.0721 BFGS: 115 16:20:24 -79.392553 0.0698 BFGS: 116 16:20:24 -79.374638 0.0647 BFGS: 117 16:20:24 -79.340499 0.0570 BFGS: 118 16:20:24 -79.294106 0.0550 BFGS: 119 16:20:24 -79.253418 0.0565 BFGS: 120 16:20:24 -79.118907 0.0607 BFGS: 121 16:20:24 -79.058422 0.0567 BFGS: 122 16:20:24 -79.060428 0.0392 BFGS: 123 16:20:24 -79.169418 0.0143 BFGS: 124 16:20:24 -79.260931 0.0110 BFGS: 125 16:20:24 -79.286696 0.0114 BFGS: 126 16:20:24 -79.293756 0.0116 BFGS: 127 16:20:24 -79.311861 0.0121 BFGS: 128 16:20:24 -79.323184 0.0160 BFGS: 129 16:20:24 -79.328353 0.0222 BFGS: 130 16:20:24 -79.317811 0.0260 BFGS: 131 16:20:24 -79.300397 0.0245 BFGS: 132 16:20:24 -79.296132 0.0217 BFGS: 133 16:20:24 -79.300197 0.0208 BFGS: 134 16:20:24 -79.310067 0.0205 BFGS: 135 16:20:24 -79.318277 0.0208 BFGS: 136 16:20:24 -79.338572 0.0222 BFGS: 137 16:20:24 -79.363209 0.0240 BFGS: 138 16:20:24 -79.403192 0.0273 BFGS: 139 16:20:24 -79.448260 0.0306 BFGS: 140 16:20:24 -79.468532 0.0307 BFGS: 141 16:20:24 -79.428592 0.0238 BFGS: 142 16:20:24 -79.300423 0.0090 BFGS: 143 16:20:24 -79.231126 0.0034 BFGS: 144 16:20:24 -79.216416 0.0008 BFGS: 145 16:20:24 -79.220706 0.0002 BFGS: 146 16:20:24 -79.222513 0.0000 BFGS: 147 16:20:24 -79.222576 0.0000 BFGS: 148 16:20:24 -79.222556 0.0000 BFGS: 149 16:20:24 -79.222568 0.0000 BFGS: 150 16:20:24 -79.222771 0.0000 BFGS: 151 16:20:24 -79.222599 0.0000 BFGS: 152 16:20:24 -79.222597 0.0000 BFGS: 153 16:20:24 -79.222589 0.0000 BFGS: 154 16:20:24 -79.222594 0.0000 BFGS: 155 16:20:24 -79.222594 0.0000 BFGS: 156 16:20:24 -79.222594 0.0000 BFGS: 157 16:20:24 -79.222594 0.0000 BFGS: 158 16:20:24 -79.222595 0.0000 BFGS: 159 16:20:24 -79.222595 0.0000 BFGS: 160 16:20:24 -79.222593 0.0000 BFGS: 161 16:20:24 -79.222594 0.0000 BFGS: 162 16:20:24 -79.222594 0.0000 BFGS: 163 16:20:24 -79.222595 0.0000 BFGS: 164 16:20:24 -79.222594 0.0000 BFGS: 165 16:20:24 -79.222594 0.0000 BFGS: 166 16:20:24 -79.222594 0.0000 BFGS: 167 16:20:24 -79.222596 0.0000 BFGS: 168 16:20:24 -79.222595 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9983 16:21:27 -79.222594 0.0000 BFGS: 9984 16:21:27 -79.222594 0.0000 BFGS: 9985 16:21:27 -79.222594 0.0000 BFGS: 9986 16:21:27 -79.222594 0.0000 BFGS: 9987 16:21:27 -79.222594 0.0000 BFGS: 9988 16:21:27 -79.222594 0.0000 BFGS: 9989 16:21:27 -79.222594 0.0000 BFGS: 9990 16:21:27 -79.222594 0.0000 BFGS: 9991 16:21:27 -79.222594 0.0000 BFGS: 9992 16:21:27 -79.222594 0.0000 BFGS: 9993 16:21:27 -79.222594 0.0000 BFGS: 9994 16:21:27 -79.222594 0.0000 BFGS: 9995 16:21:27 -79.222594 0.0000 BFGS: 9996 16:21:27 -79.222594 0.0000 BFGS: 9997 16:21:27 -79.222594 0.0000 BFGS: 9998 16:21:27 -79.222594 0.0000 BFGS: 9999 16:21:27 -79.222594 0.0000 BFGS: 10000 16:21:27 -79.222594 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.0992777054880057e-09 eV/Angstrom Maximum stress component: 6.749451165079133e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[3.83021238e-10 2.04713040e-31 2.50000000e-01] [1.00000000e+00 6.51359674e-32 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[7.245025594641189, -8.64557846976782e-17, -1.913776012879897], [-3.052658188357447e-17, 5.298557152513402, 1.391846312589985e-16], [-5.331166738408702, 2.1786418803459737e-16, 9.158778624513337]]) forces = [[ 5.97905026e-10 1.78854449e-26 1.09927771e-09] [-5.97905026e-10 -1.78854449e-26 -1.09927771e-09] [ 5.97905026e-10 1.78854449e-26 1.09927771e-09] [-5.97905026e-10 -1.78854449e-26 -1.09927771e-09]] stress = [ 2.66820019e-10 -6.74945117e-10 -6.34047503e-10 2.18576735e-27 -7.82135059e-11 3.62746882e-27] energy per atom = -19.805648509628437 =============================================== ==== 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 16:21:28 -126.187170 21.5061 BFGS: 1 16:21:28 -125.000524 21.0673 BFGS: 2 16:21:28 -124.178892 20.4929 BFGS: 3 16:21:28 -123.536457 19.8011 BFGS: 4 16:21:28 -122.949131 19.0375 BFGS: 5 16:21:28 -122.354669 18.2255 BFGS: 6 16:21:28 -121.716956 17.3813 BFGS: 7 16:21:28 -121.018872 16.0525 BFGS: 8 16:21:28 -120.300895 15.1702 BFGS: 9 16:21:28 -119.540906 14.3229 BFGS: 10 16:21:28 -118.774427 13.5457 BFGS: 11 16:21:28 -118.010988 12.8362 BFGS: 12 16:21:28 -117.259252 11.8515 BFGS: 13 16:21:28 -116.541918 11.2572 BFGS: 14 16:21:28 -115.841378 10.7130 BFGS: 15 16:21:28 -115.159598 10.2142 BFGS: 16 16:21:28 -114.497030 9.7557 BFGS: 17 16:21:28 -113.851932 9.3820 BFGS: 18 16:21:28 -113.222726 9.1108 BFGS: 19 16:21:28 -112.611238 8.8436 BFGS: 20 16:21:28 -112.013874 8.5811 BFGS: 21 16:21:28 -111.428932 8.3227 BFGS: 22 16:21:28 -110.854018 8.0686 BFGS: 23 16:21:28 -110.287498 7.8185 BFGS: 24 16:21:28 -109.729658 7.5703 BFGS: 25 16:21:28 -109.177193 7.3251 BFGS: 26 16:21:28 -108.628599 7.0827 BFGS: 27 16:21:28 -108.083459 6.8430 BFGS: 28 16:21:28 -107.538750 6.6067 BFGS: 29 16:21:28 -106.993751 6.3732 BFGS: 30 16:21:28 -106.448830 5.8800 BFGS: 31 16:21:28 -105.920081 5.6516 BFGS: 32 16:21:28 -105.389368 5.4266 BFGS: 33 16:21:28 -104.856203 5.2050 BFGS: 34 16:21:29 -104.320228 4.9873 BFGS: 35 16:21:29 -103.781219 4.7736 BFGS: 36 16:21:29 -103.239060 4.5642 BFGS: 37 16:21:29 -102.693701 4.3595 BFGS: 38 16:21:29 -102.143992 4.1598 BFGS: 39 16:21:29 -101.591888 3.9652 BFGS: 40 16:21:29 -101.037559 3.7760 BFGS: 41 16:21:29 -100.480055 3.5927 BFGS: 42 16:21:29 -99.920870 3.4283 BFGS: 43 16:21:29 -99.359009 3.2799 BFGS: 44 16:21:29 -98.795991 3.1341 BFGS: 45 16:21:29 -98.231467 3.0072 BFGS: 46 16:21:29 -97.665101 2.9136 BFGS: 47 16:21:29 -97.098387 2.8206 BFGS: 48 16:21:29 -96.530993 2.7284 BFGS: 49 16:21:29 -95.963466 2.6367 BFGS: 50 16:21:29 -95.395464 2.5457 BFGS: 51 16:21:29 -94.827481 2.4551 BFGS: 52 16:21:29 -94.259730 2.3649 BFGS: 53 16:21:29 -93.691802 2.2751 BFGS: 54 16:21:29 -93.125110 2.1856 BFGS: 55 16:21:29 -92.559213 2.0965 BFGS: 56 16:21:29 -91.994272 2.0079 BFGS: 57 16:21:29 -91.429832 1.9199 BFGS: 58 16:21:29 -90.866687 1.8325 BFGS: 59 16:21:29 -90.305617 1.7459 BFGS: 60 16:21:29 -89.744887 1.6603 BFGS: 61 16:21:29 -89.187128 1.5755 BFGS: 62 16:21:29 -88.631184 1.4917 BFGS: 63 16:21:29 -88.076271 1.4092 BFGS: 64 16:21:29 -87.523162 1.3280 BFGS: 65 16:21:29 -86.972983 1.2481 BFGS: 66 16:21:29 -86.425182 1.1698 BFGS: 67 16:21:29 -85.880371 0.9841 BFGS: 68 16:21:29 -85.337331 0.9107 BFGS: 69 16:21:29 -84.797246 0.8392 BFGS: 70 16:21:29 -84.260274 0.7695 BFGS: 71 16:21:29 -83.725967 0.7021 BFGS: 72 16:21:29 -83.195813 0.5723 BFGS: 73 16:21:29 -82.689152 0.5840 BFGS: 74 16:21:29 -82.180773 0.5910 BFGS: 75 16:21:29 -81.683843 0.5924 BFGS: 76 16:21:29 -81.199266 0.5875 BFGS: 77 16:21:29 -80.727782 0.5758 BFGS: 78 16:21:29 -80.270939 0.5557 BFGS: 79 16:21:29 -79.830545 0.5264 BFGS: 80 16:21:29 -79.408293 0.4857 BFGS: 81 16:21:29 -79.006593 0.4306 BFGS: 82 16:21:29 -78.632241 0.3546 BFGS: 83 16:21:29 -78.299136 0.2899 BFGS: 84 16:21:29 -78.176074 0.3136 BFGS: 85 16:21:29 -78.477096 0.2952 BFGS: 86 16:21:29 -78.932613 0.2629 BFGS: 87 16:21:29 -79.420422 0.2272 BFGS: 88 16:21:29 -79.710542 0.2049 BFGS: 89 16:21:29 -79.865594 0.1912 BFGS: 90 16:21:29 -80.230534 0.1627 BFGS: 91 16:21:29 -80.468535 0.1686 BFGS: 92 16:21:29 -80.598114 0.1632 BFGS: 93 16:21:29 -80.637683 0.1486 BFGS: 94 16:21:29 -80.602643 0.1317 BFGS: 95 16:21:29 -80.518877 0.1338 BFGS: 96 16:21:29 -80.400184 0.1265 BFGS: 97 16:21:29 -80.253697 0.1090 BFGS: 98 16:21:29 -80.090448 0.0775 BFGS: 99 16:21:29 -80.052296 0.0708 BFGS: 100 16:21:29 -80.041163 0.0693 BFGS: 101 16:21:29 -80.095654 0.0635 BFGS: 102 16:21:29 -80.182518 0.0591 BFGS: 103 16:21:29 -80.275333 0.0647 BFGS: 104 16:21:29 -80.415270 0.0714 BFGS: 105 16:21:29 -80.559975 0.0737 BFGS: 106 16:21:29 -80.606995 0.0741 BFGS: 107 16:21:29 -80.659843 0.0779 BFGS: 108 16:21:29 -80.714757 0.0848 BFGS: 109 16:21:29 -80.774090 0.2142 BFGS: 110 16:21:29 -80.730501 0.0845 BFGS: 111 16:21:29 -80.740123 0.2198 BFGS: 112 16:21:29 -80.733273 0.0841 BFGS: 113 16:21:29 -80.734769 0.2210 BFGS: 114 16:21:29 -80.733958 0.2215 BFGS: 115 16:21:29 -80.680192 0.2378 BFGS: 116 16:21:29 -80.625968 0.2407 BFGS: 117 16:21:29 -80.603668 0.2386 BFGS: 118 16:21:29 -80.589924 0.2350 BFGS: 119 16:21:29 -80.570793 0.2283 BFGS: 120 16:21:29 -80.535353 0.3056 BFGS: 121 16:21:29 -80.467704 0.2731 BFGS: 122 16:21:29 -80.303157 0.2390 BFGS: 123 16:21:29 -80.149285 0.2174 BFGS: 124 16:21:29 -80.005699 0.2141 BFGS: 125 16:21:29 -79.856722 0.1367 BFGS: 126 16:21:29 -79.776054 0.1256 BFGS: 127 16:21:29 -79.590074 0.1065 BFGS: 128 16:21:29 -79.268776 0.0875 BFGS: 129 16:21:29 -78.904569 0.0619 BFGS: 130 16:21:29 -78.657659 0.2580 BFGS: 131 16:21:29 -78.785518 0.2536 BFGS: 132 16:21:29 -78.962588 0.2411 BFGS: 133 16:21:29 -79.192182 0.2216 BFGS: 134 16:21:29 -79.482692 0.1951 BFGS: 135 16:21:29 -79.846836 0.1605 BFGS: 136 16:21:29 -80.304479 0.2711 BFGS: 137 16:21:29 -80.012274 0.1566 BFGS: 138 16:21:29 -79.625919 0.1721 BFGS: 139 16:21:29 -79.831546 0.1544 BFGS: 140 16:21:29 -80.305395 0.2757 BFGS: 141 16:21:29 -80.005542 0.1592 BFGS: 142 16:21:29 -79.613553 0.1717 BFGS: 143 16:21:29 -79.823205 0.1534 BFGS: 144 16:21:29 -80.313697 0.2777 BFGS: 145 16:21:29 -80.004011 0.1596 BFGS: 146 16:21:29 -79.603063 0.1721 BFGS: 147 16:21:29 -79.818024 0.1534 BFGS: 148 16:21:29 -80.321613 0.2784 BFGS: 149 16:21:29 -80.003746 0.1596 BFGS: 150 16:21:29 -79.594938 0.1725 BFGS: 151 16:21:29 -79.814432 0.1535 BFGS: 152 16:21:29 -80.328246 0.2788 BFGS: 153 16:21:29 -80.003841 0.1596 BFGS: 154 16:21:29 -79.588590 0.1728 BFGS: 155 16:21:29 -79.811740 0.1537 BFGS: 156 16:21:29 -80.333312 0.2790 BFGS: 157 16:21:29 -80.003892 0.1595 BFGS: 158 16:21:29 -79.583644 0.1731 BFGS: 159 16:21:29 -79.809606 0.1538 BFGS: 160 16:21:29 -80.336797 0.2791 BFGS: 161 16:21:29 -80.003728 0.1595 BFGS: 162 16:21:29 -79.579832 0.1733 BFGS: 163 16:21:29 -79.807842 0.1540 BFGS: 164 16:21:29 -80.338961 0.2792 BFGS: 165 16:21:29 -80.003457 0.1372 BFGS: 166 16:21:29 -80.118583 0.1709 BFGS: 167 16:21:29 -80.056889 0.1647 BFGS: 168 16:21:29 -79.528599 0.1777 BFGS: 169 16:21:29 -79.810866 0.1538 BFGS: 170 16:21:29 -80.345981 0.2797 BFGS: 171 16:21:29 -80.007178 0.1370 BFGS: 172 16:21:29 -80.122950 0.1713 BFGS: 173 16:21:29 -80.060717 0.1650 BFGS: 174 16:21:29 -79.533050 0.1774 BFGS: 175 16:21:29 -79.814207 0.1536 BFGS: 176 16:21:29 -80.349117 0.2800 BFGS: 177 16:21:29 -80.009942 0.1368 BFGS: 178 16:21:29 -80.125537 0.1715 BFGS: 179 16:21:29 -80.063262 0.1652 BFGS: 180 16:21:29 -79.535030 0.1773 BFGS: 181 16:21:29 -79.815990 0.1535 BFGS: 182 16:21:29 -80.351407 0.2802 BFGS: 183 16:21:29 -80.011561 0.1367 BFGS: 184 16:21:29 -80.127161 0.1716 BFGS: 185 16:21:29 -80.064784 0.1653 BFGS: 186 16:21:29 -79.536101 0.1773 BFGS: 187 16:21:29 -79.816947 0.1535 BFGS: 188 16:21:29 -80.352690 0.2802 BFGS: 189 16:21:29 -80.012394 0.1367 BFGS: 190 16:21:29 -80.127991 0.1716 BFGS: 191 16:21:29 -80.065546 0.1653 BFGS: 192 16:21:29 -79.536521 0.1773 BFGS: 193 16:21:29 -79.817302 0.1535 BFGS: 194 16:21:29 -80.353225 0.2802 BFGS: 195 16:21:29 -80.012651 0.1367 BFGS: 196 16:21:29 -80.128239 0.1716 BFGS: 197 16:21:29 -80.065865 0.1322 BFGS: 198 16:21:29 -80.093987 0.1681 BFGS: 199 16:21:29 -80.078642 0.1666 BFGS: 200 16:21:29 -79.572449 0.1745 BFGS: 201 16:21:29 -79.837318 0.1520 BFGS: 202 16:21:29 -80.352950 0.2801 BFGS: 203 16:21:29 -80.023256 0.1358 BFGS: 204 16:21:29 -80.134516 0.1721 BFGS: 205 16:21:29 -80.074084 0.1315 BFGS: 206 16:21:29 -80.101162 0.1688 BFGS: 207 16:21:29 -80.086419 0.1305 BFGS: 208 16:21:30 -80.093162 0.1300 BFGS: 209 16:21:30 -80.490934 0.2940 BFGS: 210 16:21:30 -80.217328 0.1798 BFGS: 211 16:21:30 -79.800679 0.1547 BFGS: 212 16:21:30 -79.999486 0.1378 BFGS: 213 16:21:30 -80.462454 0.2905 BFGS: 214 16:21:30 -80.152284 0.1734 BFGS: 215 16:21:30 -79.710063 0.1621 BFGS: 216 16:21:30 -79.929581 0.1439 BFGS: 217 16:21:30 -80.434634 0.2873 BFGS: 218 16:21:30 -80.102392 0.1296 BFGS: 219 16:21:30 -80.208389 0.1791 BFGS: 220 16:21:30 -80.148231 0.1256 BFGS: 221 16:21:30 -80.173708 0.1757 BFGS: 222 16:21:30 -80.159107 0.1742 BFGS: 223 16:21:30 -79.662908 0.1665 BFGS: 224 16:21:30 -79.910173 0.1459 BFGS: 225 16:21:30 -80.412790 0.2851 BFGS: 226 16:21:30 -80.083666 0.1311 BFGS: 227 16:21:30 -80.189867 0.1772 BFGS: 228 16:21:30 -80.130094 0.1272 BFGS: 229 16:21:30 -80.155833 0.1250 BFGS: 230 16:21:30 -80.679749 0.3135 BFGS: 231 16:21:30 -80.308808 0.1892 BFGS: 232 16:21:30 -79.781372 0.1571 BFGS: 233 16:21:30 -80.025462 0.1362 BFGS: 234 16:21:30 -80.550323 0.2998 BFGS: 235 16:21:30 -80.193029 0.1774 BFGS: 236 16:21:30 -79.690015 0.1647 BFGS: 237 16:21:30 -79.936776 0.1438 BFGS: 238 16:21:30 -80.467894 0.2910 BFGS: 239 16:21:30 -80.116084 0.1285 BFGS: 240 16:21:30 -80.226356 0.1808 BFGS: 241 16:21:30 -80.163131 0.1244 BFGS: 242 16:21:30 -80.189527 0.1771 BFGS: 243 16:21:30 -80.174361 0.1235 BFGS: 244 16:21:30 -80.180818 0.1229 BFGS: 245 16:21:30 -80.614541 0.3059 BFGS: 246 16:21:30 -80.306968 0.1885 BFGS: 247 16:21:30 -79.827356 0.1528 BFGS: 248 16:21:30 -80.046695 0.1342 BFGS: 249 16:21:30 -80.528809 0.2968 BFGS: 250 16:21:30 -80.199712 0.1216 BFGS: 251 16:21:30 -80.297239 0.1877 BFGS: 252 16:21:30 -80.238811 0.1818 BFGS: 253 16:21:30 -79.716644 0.1621 BFGS: 254 16:21:30 -79.966850 0.1413 BFGS: 255 16:21:30 -80.490524 0.2926 BFGS: 256 16:21:30 -80.140133 0.1267 BFGS: 257 16:21:30 -80.247820 0.1826 BFGS: 258 16:21:30 -80.185188 0.1228 BFGS: 259 16:21:30 -80.210952 0.1206 BFGS: 260 16:21:30 -80.738199 0.3187 BFGS: 261 16:21:30 -80.357919 0.2791 BFGS: 262 16:21:30 -79.830430 0.1532 BFGS: 263 16:21:30 -80.020052 0.1370 BFGS: 264 16:21:30 -80.549451 0.2990 BFGS: 265 16:21:30 -80.188984 0.1226 BFGS: 266 16:21:30 -80.295568 0.1874 BFGS: 267 16:21:30 -80.232007 0.1188 BFGS: 268 16:21:30 -80.257108 0.1836 BFGS: 269 16:21:30 -80.242119 0.1179 BFGS: 270 16:21:30 -80.248043 0.1827 BFGS: 271 16:21:30 -80.244527 0.1177 BFGS: 272 16:21:30 -80.245993 0.1176 BFGS: 273 16:21:30 -80.515118 0.2947 BFGS: 274 16:21:30 -80.315316 0.1129 BFGS: 275 16:21:30 -80.372497 0.1069 BFGS: 276 16:21:30 -80.721475 0.3162 BFGS: 277 16:21:30 -80.458305 0.2877 BFGS: 278 16:21:30 -80.034193 0.1359 BFGS: 279 16:21:30 -80.171852 0.1240 BFGS: 280 16:21:30 -80.612492 0.3035 BFGS: 281 16:21:30 -80.299425 0.1140 BFGS: 282 16:21:30 -80.384549 0.1068 BFGS: 283 16:21:30 -80.890781 0.3316 BFGS: 284 16:21:30 -80.506082 0.2926 BFGS: 285 16:21:30 -79.985041 0.1402 BFGS: 286 16:21:30 -80.154076 0.1262 BFGS: 287 16:21:30 -80.679570 0.3103 BFGS: 288 16:21:30 -80.305454 0.1135 BFGS: 289 16:21:30 -80.404913 0.2826 BFGS: 290 16:21:30 -80.333992 0.1111 BFGS: 291 16:21:30 -80.354049 0.1093 BFGS: 292 16:21:30 -80.888627 0.3333 BFGS: 293 16:21:30 -80.485147 0.2910 BFGS: 294 16:21:30 -79.949052 0.1441 BFGS: 295 16:21:30 -80.126174 0.1290 BFGS: 296 16:21:30 -80.664184 0.3096 BFGS: 297 16:21:30 -80.283815 0.1154 BFGS: 298 16:21:30 -80.386778 0.1064 BFGS: 299 16:21:30 -80.929311 0.3377 BFGS: 300 16:21:30 -80.515880 0.2943 BFGS: 301 16:21:30 -79.978009 0.1418 BFGS: 302 16:21:30 -80.152348 0.1268 BFGS: 303 16:21:30 -80.692587 0.3127 BFGS: 304 16:21:30 -80.307599 0.1133 BFGS: 305 16:21:30 -80.409496 0.2833 BFGS: 306 16:21:30 -80.336763 0.1107 BFGS: 307 16:21:30 -80.357270 0.1090 BFGS: 308 16:21:30 -80.897781 0.3345 BFGS: 309 16:21:30 -80.489258 0.2915 BFGS: 310 16:21:30 -79.954455 0.1439 BFGS: 311 16:21:30 -80.130594 0.1287 BFGS: 312 16:21:30 -80.667583 0.3102 BFGS: 313 16:21:30 -80.287478 0.1151 BFGS: 314 16:21:30 -80.390067 0.1061 BFGS: 315 16:21:30 -80.930308 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0.2835 BFGS: 9890 16:22:25 -80.338914 0.1106 BFGS: 9891 16:22:25 -80.359444 0.1088 BFGS: 9892 16:22:25 -80.901052 0.3350 BFGS: 9893 16:22:25 -80.491415 0.2918 BFGS: 9894 16:22:25 -79.952114 0.1441 BFGS: 9895 16:22:25 -80.129752 0.1288 BFGS: 9896 16:22:25 -80.671039 0.3106 BFGS: 9897 16:22:25 -80.287780 0.1151 BFGS: 9898 16:22:25 -80.391080 0.1060 BFGS: 9899 16:22:25 -80.934818 0.3386 BFGS: 9900 16:22:25 -80.519917 0.2948 BFGS: 9901 16:22:25 -79.979188 0.1418 BFGS: 9902 16:22:25 -80.154157 0.1267 BFGS: 9903 16:22:25 -80.696733 0.3134 BFGS: 9904 16:22:25 -80.309742 0.1132 BFGS: 9905 16:22:25 -80.411908 0.2835 BFGS: 9906 16:22:25 -80.338911 0.1106 BFGS: 9907 16:22:25 -80.359441 0.1088 BFGS: 9908 16:22:25 -80.901027 0.3350 BFGS: 9909 16:22:25 -80.491408 0.2918 BFGS: 9910 16:22:25 -79.952114 0.1441 BFGS: 9911 16:22:25 -80.129750 0.1288 BFGS: 9912 16:22:25 -80.671031 0.3106 BFGS: 9913 16:22:25 -80.287777 0.1151 BFGS: 9914 16:22:25 -80.391075 0.1060 BFGS: 9915 16:22:25 -80.934803 0.3386 BFGS: 9916 16:22:25 -80.519912 0.2948 BFGS: 9917 16:22:25 -79.979183 0.1418 BFGS: 9918 16:22:25 -80.154153 0.1267 BFGS: 9919 16:22:25 -80.696725 0.3134 BFGS: 9920 16:22:25 -80.309737 0.1132 BFGS: 9921 16:22:25 -80.411903 0.2835 BFGS: 9922 16:22:25 -80.338906 0.1106 BFGS: 9923 16:22:25 -80.359436 0.1088 BFGS: 9924 16:22:25 -80.901020 0.3350 BFGS: 9925 16:22:25 -80.491403 0.2918 BFGS: 9926 16:22:25 -79.952108 0.1441 BFGS: 9927 16:22:25 -80.129745 0.1288 BFGS: 9928 16:22:25 -80.671026 0.3106 BFGS: 9929 16:22:25 -80.287773 0.1151 BFGS: 9930 16:22:25 -80.391071 0.1060 BFGS: 9931 16:22:25 -80.934793 0.3386 BFGS: 9932 16:22:25 -80.519907 0.2948 BFGS: 9933 16:22:25 -79.979178 0.1418 BFGS: 9934 16:22:25 -80.154149 0.1267 BFGS: 9935 16:22:25 -80.696720 0.3134 BFGS: 9936 16:22:25 -80.309733 0.1132 BFGS: 9937 16:22:25 -80.411899 0.2835 BFGS: 9938 16:22:25 -80.338903 0.1106 BFGS: 9939 16:22:25 -80.359433 0.1088 BFGS: 9940 16:22:25 -80.900990 0.3350 BFGS: 9941 16:22:25 -80.491395 0.2918 BFGS: 9942 16:22:25 -79.952108 0.1441 BFGS: 9943 16:22:25 -80.129743 0.1288 BFGS: 9944 16:22:25 -80.671013 0.3106 BFGS: 9945 16:22:25 -80.287768 0.1151 BFGS: 9946 16:22:25 -80.391065 0.1060 BFGS: 9947 16:22:25 -80.934774 0.3386 BFGS: 9948 16:22:25 -80.519899 0.2948 BFGS: 9949 16:22:25 -79.979174 0.1418 BFGS: 9950 16:22:25 -80.154144 0.1267 BFGS: 9951 16:22:25 -80.696711 0.3134 BFGS: 9952 16:22:25 -80.309728 0.1132 BFGS: 9953 16:22:25 -80.411894 0.2835 BFGS: 9954 16:22:25 -80.338898 0.1106 BFGS: 9955 16:22:25 -80.359428 0.1088 BFGS: 9956 16:22:25 -80.900991 0.3350 BFGS: 9957 16:22:25 -80.491392 0.2918 BFGS: 9958 16:22:25 -79.952097 0.1441 BFGS: 9959 16:22:25 -80.129735 0.1288 BFGS: 9960 16:22:25 -80.671013 0.3106 BFGS: 9961 16:22:25 -80.287764 0.1151 BFGS: 9962 16:22:25 -80.391062 0.1060 BFGS: 9963 16:22:25 -80.934770 0.3386 BFGS: 9964 16:22:25 -80.519896 0.2948 BFGS: 9965 16:22:25 -79.979167 0.1418 BFGS: 9966 16:22:25 -80.154139 0.1267 BFGS: 9967 16:22:25 -80.696709 0.3134 BFGS: 9968 16:22:25 -80.309725 0.1132 BFGS: 9969 16:22:25 -80.411891 0.2835 BFGS: 9970 16:22:25 -80.338895 0.1106 BFGS: 9971 16:22:25 -80.359425 0.1088 BFGS: 9972 16:22:25 -80.900970 0.3350 BFGS: 9973 16:22:25 -80.491386 0.2918 BFGS: 9974 16:22:25 -79.952100 0.1441 BFGS: 9975 16:22:25 -80.129735 0.1288 BFGS: 9976 16:22:25 -80.671005 0.3106 BFGS: 9977 16:22:25 -80.287761 0.1151 BFGS: 9978 16:22:26 -80.391059 0.1060 BFGS: 9979 16:22:26 -80.934757 0.3386 BFGS: 9980 16:22:26 -80.519891 0.2948 BFGS: 9981 16:22:26 -79.979161 0.1418 BFGS: 9982 16:22:26 -80.154135 0.1267 BFGS: 9983 16:22:26 -80.696701 0.3134 BFGS: 9984 16:22:26 -80.309720 0.1132 BFGS: 9985 16:22:26 -80.411886 0.2835 BFGS: 9986 16:22:26 -80.338890 0.1106 BFGS: 9987 16:22:26 -80.359420 0.1088 BFGS: 9988 16:22:26 -80.900938 0.3350 BFGS: 9989 16:22:26 -80.491375 0.2918 BFGS: 9990 16:22:26 -79.952097 0.1441 BFGS: 9991 16:22:26 -80.129731 0.1288 BFGS: 9992 16:22:26 -80.670990 0.3106 BFGS: 9993 16:22:26 -80.287755 0.1151 BFGS: 9994 16:22:26 -80.391051 0.1060 BFGS: 9995 16:22:26 -80.934740 0.3386 BFGS: 9996 16:22:26 -80.519883 0.2948 BFGS: 9997 16:22:26 -79.979158 0.1418 BFGS: 9998 16:22:26 -80.154130 0.1267 BFGS: 9999 16:22:26 -80.696691 0.3134 BFGS: 10000 16:22:26 -80.309714 0.1132 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.604072196354788e-06 eV/Angstrom Maximum stress component: 0.00232335161617905 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[4.99999828e-01 0.00000000e+00 2.50000018e-01] [5.00000172e-01 1.86741289e-31 7.49999982e-01] [9.99999828e-01 5.00000000e-01 2.50000018e-01] [1.71739764e-07 5.00000000e-01 7.49999982e-01]] cellpar = Cell([[7.299912546374601, -1.405369700296216e-17, -1.167152766011088], [7.284528478784343e-18, 7.392615707244926, 1.9632266588676465e-16], [-6.474584299281195, 1.5810564913075677e-16, 6.329097655493549]]) forces = [[ 4.60407220e-06 -1.76134160e-23 -1.05416966e-06] [-4.60407220e-06 1.76134160e-23 1.05416966e-06] [ 4.60407220e-06 -1.76134160e-23 -1.05416966e-06] [-4.60407220e-06 1.76134160e-23 1.05416966e-06]] stress = [ 2.32309823e-03 2.32280092e-03 2.32335162e-03 2.06607514e-21 5.19727967e-08 -3.36551875e-22] energy per atom = -20.077428607463258 =============================================== Parameter sets [0, 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_cI2_229_a. Skipping parameter set 0. Prototype label changed during relaxation: test template prototype is A_mC4_12_i, while relaxed is A_cI2_229_a. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.