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 09:38:26 -100.154144 13.113264 BFGS: 1 09:38:27 -101.472399 14.054540 BFGS: 2 09:38:27 -102.729490 14.526880 BFGS: 3 09:38:27 -103.479087 14.135641 BFGS: 4 09:38:27 -104.127430 14.176676 BFGS: 5 09:38:27 -104.438214 13.598583 BFGS: 6 09:38:27 -104.721073 13.249665 BFGS: 7 09:38:27 -104.857754 12.868107 BFGS: 8 09:38:27 -104.877118 12.467853 BFGS: 9 09:38:27 -104.800229 12.058324 BFGS: 10 09:38:27 -104.645103 11.878181 BFGS: 11 09:38:27 -104.357656 11.460690 BFGS: 12 09:38:27 -104.033354 11.049277 BFGS: 13 09:38:27 -103.676500 10.427564 BFGS: 14 09:38:27 -103.354346 10.040996 BFGS: 15 09:38:27 -102.997516 9.664248 BFGS: 16 09:38:27 -102.611578 9.298787 BFGS: 17 09:38:27 -102.202216 8.944791 BFGS: 18 09:38:27 -101.774143 8.602667 BFGS: 19 09:38:27 -101.330569 8.272594 BFGS: 20 09:38:27 -100.874129 7.954575 BFGS: 21 09:38:27 -100.408771 7.648350 BFGS: 22 09:38:27 -99.936367 7.353745 BFGS: 23 09:38:27 -99.457718 7.070958 BFGS: 24 09:38:27 -98.977092 6.798672 BFGS: 25 09:38:27 -98.494188 6.537561 BFGS: 26 09:38:27 -98.010994 6.286721 BFGS: 27 09:38:27 -97.527759 6.045912 BFGS: 28 09:38:27 -97.045023 5.814628 BFGS: 29 09:38:27 -96.567466 5.591618 BFGS: 30 09:38:27 -96.093157 5.377302 BFGS: 31 09:38:27 -95.622674 5.171299 BFGS: 32 09:38:27 -95.156504 4.973240 BFGS: 33 09:38:27 -94.695031 4.934368 BFGS: 34 09:38:27 -93.993815 4.607046 BFGS: 35 09:38:27 -93.668869 4.423748 BFGS: 36 09:38:27 -93.232795 4.252553 BFGS: 37 09:38:27 -92.779431 4.088766 BFGS: 38 09:38:27 -92.328480 4.070095 BFGS: 39 09:38:27 -92.062269 3.771419 BFGS: 40 09:38:27 -91.700749 3.624382 BFGS: 41 09:38:27 -91.367207 3.614409 BFGS: 42 09:38:27 -91.084174 3.341867 BFGS: 43 09:38:27 -90.786158 3.209957 BFGS: 44 09:38:27 -90.500355 3.082899 BFGS: 45 09:38:27 -90.226140 2.960492 BFGS: 46 09:38:27 -89.960944 2.842708 BFGS: 47 09:38:27 -89.702863 2.729430 BFGS: 48 09:38:27 -89.450001 2.620515 BFGS: 49 09:38:27 -89.199318 2.516311 BFGS: 50 09:38:27 -88.951586 2.415607 BFGS: 51 09:38:27 -88.703734 2.318734 BFGS: 52 09:38:27 -88.453466 2.225799 BFGS: 53 09:38:27 -88.200329 2.136001 BFGS: 54 09:38:27 -87.941952 2.049451 BFGS: 55 09:38:27 -87.676542 2.071957 BFGS: 56 09:38:27 -87.426072 1.844614 BFGS: 57 09:38:27 -87.131841 1.768843 BFGS: 58 09:38:27 -86.822684 1.518022 BFGS: 59 09:38:27 -86.461347 1.452276 BFGS: 60 09:38:27 -86.073643 1.387768 BFGS: 61 09:38:27 -85.660776 1.324107 BFGS: 62 09:38:27 -85.226711 1.260907 BFGS: 63 09:38:27 -84.778092 1.197861 BFGS: 64 09:38:27 -84.322491 1.134840 BFGS: 65 09:38:27 -83.869283 1.071817 BFGS: 66 09:38:27 -83.424620 1.008987 BFGS: 67 09:38:27 -82.992324 0.947746 BFGS: 68 09:38:27 -82.578389 0.950518 BFGS: 69 09:38:27 -82.183668 0.932182 BFGS: 70 09:38:27 -81.808666 0.895504 BFGS: 71 09:38:27 -81.454950 0.843999 BFGS: 72 09:38:27 -81.121554 0.780583 BFGS: 73 09:38:27 -80.807690 0.708308 BFGS: 74 09:38:27 -80.512280 0.630075 BFGS: 75 09:38:27 -80.232825 0.548623 BFGS: 76 09:38:27 -79.970369 0.466762 BFGS: 77 09:38:28 -79.722492 0.400026 BFGS: 78 09:38:28 -79.488008 0.357253 BFGS: 79 09:38:28 -79.265883 0.317552 BFGS: 80 09:38:28 -79.054616 0.281386 BFGS: 81 09:38:28 -78.854796 0.249269 BFGS: 82 09:38:28 -78.665255 0.223377 BFGS: 83 09:38:28 -78.485707 0.224602 BFGS: 84 09:38:28 -78.315493 0.231443 BFGS: 85 09:38:28 -78.156012 0.261810 BFGS: 86 09:38:28 -78.007361 0.286012 BFGS: 87 09:38:28 -77.870818 0.300051 BFGS: 88 09:38:28 -77.748730 0.299998 BFGS: 89 09:38:28 -77.645418 0.281025 BFGS: 90 09:38:28 -77.569242 0.236264 BFGS: 91 09:38:28 -77.538172 0.240673 BFGS: 92 09:38:28 -77.599786 0.251408 BFGS: 93 09:38:28 -77.880212 0.244882 BFGS: 94 09:38:28 -78.263927 0.384668 BFGS: 95 09:38:28 -78.579122 0.429331 BFGS: 96 09:38:28 -78.868074 0.431344 BFGS: 97 09:38:28 -79.156524 0.405523 BFGS: 98 09:38:28 -79.456548 0.354879 BFGS: 99 09:38:28 -79.778804 0.272169 BFGS: 100 09:38:28 -80.080747 0.147997 BFGS: 101 09:38:28 -80.123704 0.136561 BFGS: 102 09:38:28 -80.031934 0.144878 BFGS: 103 09:38:28 -79.919254 0.140962 BFGS: 104 09:38:28 -79.801255 0.135993 BFGS: 105 09:38:28 -79.728126 0.131913 BFGS: 106 09:38:28 -79.611529 0.123174 BFGS: 107 09:38:28 -79.532714 0.112429 BFGS: 108 09:38:28 -79.488062 0.101542 BFGS: 109 09:38:28 -79.465106 0.091678 BFGS: 110 09:38:28 -79.451108 0.083155 BFGS: 111 09:38:28 -79.438576 0.075780 BFGS: 112 09:38:28 -79.426061 0.069216 BFGS: 113 09:38:28 -79.414967 0.071729 BFGS: 114 09:38:28 -79.404572 0.072091 BFGS: 115 09:38:28 -79.392553 0.069830 BFGS: 116 09:38:28 -79.374638 0.064692 BFGS: 117 09:38:28 -79.340499 0.056959 BFGS: 118 09:38:28 -79.294106 0.054975 BFGS: 119 09:38:28 -79.253418 0.056466 BFGS: 120 09:38:28 -79.118907 0.060711 BFGS: 121 09:38:28 -79.058422 0.056728 BFGS: 122 09:38:28 -79.060428 0.039193 BFGS: 123 09:38:28 -79.169418 0.014271 BFGS: 124 09:38:28 -79.260931 0.010974 BFGS: 125 09:38:28 -79.286696 0.011428 BFGS: 126 09:38:28 -79.293756 0.011646 BFGS: 127 09:38:28 -79.311861 0.012109 BFGS: 128 09:38:28 -79.323184 0.016022 BFGS: 129 09:38:28 -79.328353 0.022236 BFGS: 130 09:38:28 -79.317811 0.026004 BFGS: 131 09:38:28 -79.300397 0.024475 BFGS: 132 09:38:28 -79.296132 0.021666 BFGS: 133 09:38:28 -79.300197 0.020753 BFGS: 134 09:38:28 -79.310067 0.020507 BFGS: 135 09:38:28 -79.318277 0.020845 BFGS: 136 09:38:28 -79.338572 0.022150 BFGS: 137 09:38:28 -79.363209 0.024038 BFGS: 138 09:38:28 -79.403192 0.027261 BFGS: 139 09:38:28 -79.448260 0.030646 BFGS: 140 09:38:28 -79.468532 0.030679 BFGS: 141 09:38:28 -79.428592 0.023825 BFGS: 142 09:38:28 -79.300423 0.008966 BFGS: 143 09:38:28 -79.231126 0.003408 BFGS: 144 09:38:28 -79.216416 0.000835 BFGS: 145 09:38:28 -79.220706 0.000191 BFGS: 146 09:38:28 -79.222513 0.000041 BFGS: 147 09:38:28 -79.222576 0.000018 BFGS: 148 09:38:28 -79.222556 0.000005 BFGS: 149 09:38:28 -79.222568 0.000006 BFGS: 150 09:38:28 -79.222771 0.000025 BFGS: 151 09:38:28 -79.222599 0.000005 BFGS: 152 09:38:28 -79.222597 0.000004 BFGS: 153 09:38:28 -79.222589 0.000001 BFGS: 154 09:38:28 -79.222594 0.000000 BFGS: 155 09:38:28 -79.222594 0.000000 BFGS: 156 09:38:28 -79.222594 0.000000 BFGS: 157 09:38:28 -79.222594 0.000000 BFGS: 158 09:38:28 -79.222595 0.000000 BFGS: 159 09:38:28 -79.222595 0.000000 BFGS: 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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 09:42:19 -126.187170 21.506079 BFGS: 1 09:42:19 -125.000524 21.067285 BFGS: 2 09:42:19 -124.178892 20.492921 BFGS: 3 09:42:19 -123.536457 19.801126 BFGS: 4 09:42:19 -122.949131 19.037508 BFGS: 5 09:42:19 -122.354669 18.225537 BFGS: 6 09:42:19 -121.716956 17.381335 BFGS: 7 09:42:19 -121.018872 16.052516 BFGS: 8 09:42:19 -120.300895 15.170245 BFGS: 9 09:42:19 -119.540906 14.322881 BFGS: 10 09:42:20 -118.774427 13.545655 BFGS: 11 09:42:20 -118.010988 12.836205 BFGS: 12 09:42:20 -117.259252 11.851506 BFGS: 13 09:42:20 -116.541918 11.257156 BFGS: 14 09:42:20 -115.841378 10.712970 BFGS: 15 09:42:20 -115.159598 10.214226 BFGS: 16 09:42:20 -114.497030 9.755744 BFGS: 17 09:42:20 -113.851932 9.381962 BFGS: 18 09:42:20 -113.222726 9.110779 BFGS: 19 09:42:20 -112.611238 8.843645 BFGS: 20 09:42:20 -112.013874 8.581122 BFGS: 21 09:42:20 -111.428932 8.322724 BFGS: 22 09:42:20 -110.854018 8.068624 BFGS: 23 09:42:20 -110.287498 7.818474 BFGS: 24 09:42:20 -109.729658 7.570290 BFGS: 25 09:42:20 -109.177193 7.325064 BFGS: 26 09:42:20 -108.628599 7.082654 BFGS: 27 09:42:20 -108.083459 6.843019 BFGS: 28 09:42:20 -107.538750 6.606691 BFGS: 29 09:42:20 -106.993751 6.373212 BFGS: 30 09:42:20 -106.448830 5.880003 BFGS: 31 09:42:20 -105.920081 5.651635 BFGS: 32 09:42:20 -105.389368 5.426566 BFGS: 33 09:42:20 -104.856203 5.205025 BFGS: 34 09:42:20 -104.320228 4.987268 BFGS: 35 09:42:20 -103.781219 4.773565 BFGS: 36 09:42:20 -103.239060 4.564197 BFGS: 37 09:42:20 -102.693701 4.359464 BFGS: 38 09:42:20 -102.143992 4.159778 BFGS: 39 09:42:20 -101.591888 3.965190 BFGS: 40 09:42:20 -101.037559 3.775983 BFGS: 41 09:42:20 -100.480055 3.592721 BFGS: 42 09:42:20 -99.920870 3.428325 BFGS: 43 09:42:20 -99.359009 3.279871 BFGS: 44 09:42:20 -98.795991 3.134059 BFGS: 45 09:42:20 -98.231467 3.007222 BFGS: 46 09:42:20 -97.665101 2.913642 BFGS: 47 09:42:20 -97.098387 2.820578 BFGS: 48 09:42:20 -96.530993 2.728364 BFGS: 49 09:42:20 -95.963466 2.636666 BFGS: 50 09:42:20 -95.395464 2.545658 BFGS: 51 09:42:20 -94.827481 2.455084 BFGS: 52 09:42:20 -94.259730 2.364887 BFGS: 53 09:42:20 -93.691802 2.275057 BFGS: 54 09:42:20 -93.125110 2.185589 BFGS: 55 09:42:20 -92.559213 2.096525 BFGS: 56 09:42:20 -91.994272 2.007935 BFGS: 57 09:42:20 -91.429832 1.919917 BFGS: 58 09:42:20 -90.866687 1.832535 BFGS: 59 09:42:20 -90.305617 1.745873 BFGS: 60 09:42:20 -89.744887 1.660319 BFGS: 61 09:42:20 -89.187128 1.575459 BFGS: 62 09:42:20 -88.631184 1.491655 BFGS: 63 09:42:20 -88.076271 1.409221 BFGS: 64 09:42:20 -87.523162 1.327958 BFGS: 65 09:42:20 -86.972983 1.248069 BFGS: 66 09:42:20 -86.425182 1.169778 BFGS: 67 09:42:20 -85.880371 0.984104 BFGS: 68 09:42:20 -85.337331 0.910744 BFGS: 69 09:42:20 -84.797246 0.839169 BFGS: 70 09:42:20 -84.260274 0.769477 BFGS: 71 09:42:20 -83.725967 0.702107 BFGS: 72 09:42:20 -83.195813 0.572340 BFGS: 73 09:42:20 -82.689152 0.583983 BFGS: 74 09:42:20 -82.180773 0.590951 BFGS: 75 09:42:20 -81.683843 0.592363 BFGS: 76 09:42:20 -81.199266 0.587527 BFGS: 77 09:42:20 -80.727782 0.575764 BFGS: 78 09:42:21 -80.270939 0.555744 BFGS: 79 09:42:21 -79.830545 0.526387 BFGS: 80 09:42:21 -79.408293 0.485667 BFGS: 81 09:42:21 -79.006593 0.430562 BFGS: 82 09:42:21 -78.632241 0.354576 BFGS: 83 09:42:21 -78.299136 0.289913 BFGS: 84 09:42:21 -78.176074 0.313603 BFGS: 85 09:42:21 -78.477096 0.295238 BFGS: 86 09:42:21 -78.932613 0.262917 BFGS: 87 09:42:21 -79.420422 0.227171 BFGS: 88 09:42:21 -79.710542 0.204918 BFGS: 89 09:42:21 -79.865594 0.191173 BFGS: 90 09:42:21 -80.230534 0.162691 BFGS: 91 09:42:21 -80.468535 0.168588 BFGS: 92 09:42:21 -80.598114 0.163151 BFGS: 93 09:42:21 -80.637683 0.148570 BFGS: 94 09:42:21 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-79.954190 0.143917 BFGS: 3463 09:43:16 -80.131708 0.128639 BFGS: 3464 09:43:16 -80.673973 0.310849 BFGS: 3465 09:43:16 -80.289743 0.114900 BFGS: 3466 09:43:16 -80.393106 0.105840 BFGS: 3467 09:43:16 -80.939168 0.338946 BFGS: 3468 09:43:16 -80.522158 0.294956 BFGS: 3469 09:43:16 -79.982447 0.141499 BFGS: 3470 09:43:16 -80.156744 0.126472 BFGS: 3471 09:43:16 -80.698935 0.313482 BFGS: 3472 09:43:16 -80.311919 0.112961 BFGS: 3473 09:43:16 -80.413902 0.283698 BFGS: 3474 09:43:16 -80.340989 0.110416 BFGS: 3475 09:43:16 -80.361462 0.108623 BFGS: 3476 09:43:16 -80.906761 0.335490 BFGS: 3477 09:43:16 -80.493943 0.292015 BFGS: 3478 09:43:16 -79.954152 0.143921 BFGS: 3479 09:43:16 -80.131684 0.128642 BFGS: 3480 09:43:16 -80.673981 0.310850 BFGS: 3481 09:43:16 -80.289730 0.114901 BFGS: 3482 09:43:16 -80.393099 0.105841 BFGS: 3483 09:43:16 -80.939158 0.338945 BFGS: 3484 09:43:16 -80.522151 0.294955 BFGS: 3485 09:43:16 -79.982412 0.141502 BFGS: 3486 09:43:16 -80.156721 0.126474 BFGS: 3487 09:43:16 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-80.935821 0.338695 BFGS: 8588 09:44:46 -80.520371 0.294821 BFGS: 8589 09:44:46 -79.979593 0.141767 BFGS: 8590 09:44:46 -80.154522 0.126675 BFGS: 8591 09:44:46 -80.697273 0.313392 BFGS: 8592 09:44:46 -80.310101 0.113127 BFGS: 8593 09:44:46 -80.412277 0.283567 BFGS: 8594 09:44:47 -80.339265 0.110576 BFGS: 8595 09:44:47 -80.359794 0.108781 BFGS: 8596 09:44:47 -80.902362 0.335100 BFGS: 8597 09:44:47 -80.491915 0.291847 BFGS: 8598 09:44:47 -79.952362 0.144091 BFGS: 8599 09:44:47 -80.130037 0.128793 BFGS: 8600 09:44:47 -80.671676 0.310683 BFGS: 8601 09:44:47 -80.288114 0.115048 BFGS: 8602 09:44:47 -80.391456 0.105992 BFGS: 8603 09:44:47 -80.935807 0.338693 BFGS: 8604 09:44:47 -80.520366 0.294821 BFGS: 8605 09:44:47 -79.979589 0.141768 BFGS: 8606 09:44:47 -80.154519 0.126676 BFGS: 8607 09:44:47 -80.697265 0.313392 BFGS: 8608 09:44:47 -80.310096 0.113127 BFGS: 8609 09:44:47 -80.412272 0.283566 BFGS: 8610 09:44:47 -80.339261 0.110577 BFGS: 8611 09:44:47 -80.359789 0.108781 BFGS: 8612 09:44:47 -80.902352 0.335099 BFGS: 8613 09:44:47 -80.491910 0.291846 BFGS: 8614 09:44:47 -79.952358 0.144091 BFGS: 8615 09:44:47 -80.130033 0.128793 BFGS: 8616 09:44:47 -80.671669 0.310682 BFGS: 8617 09:44:47 -80.288110 0.115049 BFGS: 8618 09:44:47 -80.391451 0.105992 BFGS: 8619 09:44:47 -80.935796 0.338693 BFGS: 8620 09:44:47 -80.520361 0.294820 BFGS: 8621 09:44:47 -79.979584 0.141768 BFGS: 8622 09:44:47 -80.154514 0.126676 BFGS: 8623 09:44:47 -80.697259 0.313391 BFGS: 8624 09:44:47 -80.310092 0.113127 BFGS: 8625 09:44:47 -80.412267 0.283566 BFGS: 8626 09:44:47 -80.339256 0.110577 BFGS: 8627 09:44:47 -80.359785 0.108782 BFGS: 8628 09:44:47 -80.902323 0.335097 BFGS: 8629 09:44:47 -80.491901 0.291846 BFGS: 8630 09:44:47 -79.952359 0.144091 BFGS: 8631 09:44:47 -80.130031 0.128793 BFGS: 8632 09:44:47 -80.671658 0.310682 BFGS: 8633 09:44:47 -80.288106 0.115049 BFGS: 8634 09:44:47 -80.391446 0.105993 BFGS: 8635 09:44:47 -80.935783 0.338692 BFGS: 8636 09:44:47 -80.520354 0.294820 BFGS: 8637 09:44:47 -79.979579 0.141769 BFGS: 8638 09:44:47 -80.154510 0.126677 BFGS: 8639 09:44:47 -80.697252 0.313391 BFGS: 8640 09:44:47 -80.310088 0.113128 BFGS: 8641 09:44:47 -80.412263 0.283566 BFGS: 8642 09:44:47 -80.339252 0.110578 BFGS: 8643 09:44:47 -80.359781 0.108782 BFGS: 8644 09:44:47 -80.902318 0.335096 BFGS: 8645 09:44:47 -80.491897 0.291845 BFGS: 8646 09:44:47 -79.952354 0.144092 BFGS: 8647 09:44:47 -80.130027 0.128794 BFGS: 8648 09:44:47 -80.671651 0.310681 BFGS: 8649 09:44:47 -80.288102 0.115050 BFGS: 8650 09:44:47 -80.391441 0.105993 BFGS: 8651 09:44:47 -80.935771 0.338691 BFGS: 8652 09:44:48 -80.520349 0.294819 BFGS: 8653 09:44:48 -79.979575 0.141769 BFGS: 8654 09:44:48 -80.154506 0.126677 BFGS: 8655 09:44:48 -80.697244 0.313390 BFGS: 8656 09:44:48 -80.310083 0.113128 BFGS: 8657 09:44:48 -80.412258 0.283565 BFGS: 8658 09:44:48 -80.339247 0.110578 BFGS: 8659 09:44:48 -80.359776 0.108782 BFGS: 8660 09:44:48 -80.902313 0.335097 BFGS: 8661 09:44:48 -80.491893 0.291845 BFGS: 8662 09:44:48 -79.952345 0.144093 BFGS: 8663 09:44:48 -80.130021 0.128794 BFGS: 8664 09:44:48 -80.671650 0.310682 BFGS: 8665 09:44:48 -80.288098 0.115050 BFGS: 8666 09:44:48 -80.391439 0.105994 BFGS: 8667 09:44:48 -80.935767 0.338691 BFGS: 8668 09:44:48 -80.520346 0.294819 BFGS: 8669 09:44:48 -79.979568 0.141770 BFGS: 8670 09:44:48 -80.154501 0.126678 BFGS: 8671 09:44:48 -80.697243 0.313391 BFGS: 8672 09:44:48 -80.310080 0.113129 BFGS: 8673 09:44:48 -80.412255 0.283565 BFGS: 8674 09:44:48 -80.339244 0.110578 BFGS: 8675 09:44:48 -80.359773 0.108783 BFGS: 8676 09:44:48 -80.902282 0.335093 BFGS: 8677 09:44:48 -80.491885 0.291845 BFGS: 8678 09:44:48 -79.952347 0.144093 BFGS: 8679 09:44:48 -80.130020 0.128794 BFGS: 8680 09:44:48 -80.671637 0.310680 BFGS: 8681 09:44:48 -80.288094 0.115050 BFGS: 8682 09:44:48 -80.391433 0.105994 BFGS: 8683 09:44:48 -80.935748 0.338689 BFGS: 8684 09:44:48 -80.520338 0.294819 BFGS: 8685 09:44:48 -79.979563 0.141771 BFGS: 8686 09:44:48 -80.154496 0.126678 BFGS: 8687 09:44:48 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-80.671622 0.310680 BFGS: 8713 09:44:49 -80.288086 0.115051 BFGS: 8714 09:44:49 -80.391424 0.105995 BFGS: 8715 09:44:49 -80.935727 0.338688 BFGS: 8716 09:44:49 -80.520329 0.294818 BFGS: 8717 09:44:49 -79.979553 0.141772 BFGS: 8718 09:44:49 -80.154487 0.126679 BFGS: 8719 09:44:49 -80.697224 0.313390 BFGS: 8720 09:44:49 -80.310066 0.113130 BFGS: 8721 09:44:49 -80.412242 0.283564 BFGS: 8722 09:44:49 -80.339231 0.110580 BFGS: 8723 09:44:49 -80.359760 0.108784 BFGS: 8724 09:44:49 -80.902247 0.335091 BFGS: 8725 09:44:49 -80.491869 0.291843 BFGS: 8726 09:44:49 -79.952338 0.144094 BFGS: 8727 09:44:49 -80.130010 0.128795 BFGS: 8728 09:44:49 -80.671618 0.310679 BFGS: 8729 09:44:49 -80.288083 0.115051 BFGS: 8730 09:44:49 -80.391421 0.105995 BFGS: 8731 09:44:49 -80.935718 0.338688 BFGS: 8732 09:44:49 -80.520325 0.294818 BFGS: 8733 09:44:49 -79.979552 0.141772 BFGS: 8734 09:44:49 -80.154486 0.126679 BFGS: 8735 09:44:49 -80.697216 0.313389 BFGS: 8736 09:44:49 -80.310064 0.113130 BFGS: 8737 09:44:49 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-80.309796 0.113155 BFGS: 9713 09:45:05 -80.411964 0.283546 BFGS: 9714 09:45:05 -80.338964 0.110606 BFGS: 9715 09:45:05 -80.359495 0.108810 BFGS: 9716 09:45:05 -80.901236 0.335005 BFGS: 9717 09:45:05 -80.491486 0.291816 BFGS: 9718 09:45:05 -79.952151 0.144115 BFGS: 9719 09:45:05 -80.129793 0.128817 BFGS: 9720 09:45:05 -80.671129 0.310649 BFGS: 9721 09:45:05 -80.287828 0.115075 BFGS: 9722 09:45:05 -80.391133 0.106023 BFGS: 9723 09:45:05 -80.934960 0.338636 BFGS: 9724 09:45:05 -80.519981 0.294797 BFGS: 9725 09:45:05 -79.979243 0.141805 BFGS: 9726 09:45:05 -80.154208 0.126706 BFGS: 9727 09:45:05 -80.696808 0.313370 BFGS: 9728 09:45:05 -80.309791 0.113156 BFGS: 9729 09:45:05 -80.411959 0.283545 BFGS: 9730 09:45:05 -80.338960 0.110606 BFGS: 9731 09:45:05 -80.359490 0.108811 BFGS: 9732 09:45:05 -80.901216 0.335003 BFGS: 9733 09:45:05 -80.491479 0.291815 BFGS: 9734 09:45:05 -79.952147 0.144115 BFGS: 9735 09:45:05 -80.129789 0.128817 BFGS: 9736 09:45:05 -80.671123 0.310649 BFGS: 9737 09:45:05 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-80.934913 0.338633 BFGS: 9788 09:45:06 -80.519959 0.294795 BFGS: 9789 09:45:06 -79.979225 0.141807 BFGS: 9790 09:45:06 -80.154190 0.126708 BFGS: 9791 09:45:06 -80.696780 0.313369 BFGS: 9792 09:45:06 -80.309774 0.113157 BFGS: 9793 09:45:06 -80.411940 0.283544 BFGS: 9794 09:45:06 -80.338943 0.110608 BFGS: 9795 09:45:06 -80.359473 0.108812 BFGS: 9796 09:45:06 -80.901153 0.334998 BFGS: 9797 09:45:06 -80.491454 0.291814 BFGS: 9798 09:45:06 -79.952133 0.144117 BFGS: 9799 09:45:07 -80.129773 0.128819 BFGS: 9800 09:45:07 -80.671094 0.310647 BFGS: 9801 09:45:07 -80.287807 0.115077 BFGS: 9802 09:45:07 -80.391111 0.106025 BFGS: 9803 09:45:07 -80.934900 0.338632 BFGS: 9804 09:45:07 -80.519955 0.294795 BFGS: 9805 09:45:07 -79.979219 0.141808 BFGS: 9806 09:45:07 -80.154186 0.126708 BFGS: 9807 09:45:07 -80.696775 0.313369 BFGS: 9808 09:45:07 -80.309769 0.113158 BFGS: 9809 09:45:07 -80.411937 0.283544 BFGS: 9810 09:45:07 -80.338939 0.110608 BFGS: 9811 09:45:07 -80.359469 0.108813 BFGS: 9812 09:45:07 -80.901121 0.334995 BFGS: 9813 09:45:07 -80.491445 0.291813 BFGS: 9814 09:45:07 -79.952134 0.144117 BFGS: 9815 09:45:07 -80.129772 0.128819 BFGS: 9816 09:45:07 -80.671077 0.310646 BFGS: 9817 09:45:07 -80.287802 0.115078 BFGS: 9818 09:45:07 -80.391103 0.106025 BFGS: 9819 09:45:07 -80.934881 0.338630 BFGS: 9820 09:45:07 -80.519946 0.294794 BFGS: 9821 09:45:07 -79.979213 0.141808 BFGS: 9822 09:45:07 -80.154180 0.126709 BFGS: 9823 09:45:07 -80.696766 0.313368 BFGS: 9824 09:45:07 -80.309764 0.113158 BFGS: 9825 09:45:07 -80.411930 0.283544 BFGS: 9826 09:45:07 -80.338933 0.110609 BFGS: 9827 09:45:07 -80.359463 0.108813 BFGS: 9828 09:45:07 -80.901108 0.334993 BFGS: 9829 09:45:07 -80.491439 0.291812 BFGS: 9830 09:45:07 -79.952130 0.144117 BFGS: 9831 09:45:07 -80.129768 0.128819 BFGS: 9832 09:45:07 -80.671070 0.310645 BFGS: 9833 09:45:07 -80.287798 0.115078 BFGS: 9834 09:45:07 -80.391099 0.106026 BFGS: 9835 09:45:07 -80.934861 0.338628 BFGS: 9836 09:45:07 -80.519938 0.294794 BFGS: 9837 09:45:07 -79.979209 0.141809 BFGS: 9838 09:45:07 -80.154175 0.126709 BFGS: 9839 09:45:07 -80.696758 0.313368 BFGS: 9840 09:45:07 -80.309759 0.113159 BFGS: 9841 09:45:07 -80.411925 0.283543 BFGS: 9842 09:45:07 -80.338928 0.110609 BFGS: 9843 09:45:07 -80.359458 0.108814 BFGS: 9844 09:45:07 -80.901076 0.334989 BFGS: 9845 09:45:07 -80.491429 0.291811 BFGS: 9846 09:45:07 -79.952131 0.144116 BFGS: 9847 09:45:07 -80.129766 0.128819 BFGS: 9848 09:45:07 -80.671056 0.310644 BFGS: 9849 09:45:07 -80.287793 0.115079 BFGS: 9850 09:45:07 -80.391092 0.106026 BFGS: 9851 09:45:07 -80.934850 0.338628 BFGS: 9852 09:45:07 -80.519932 0.294793 BFGS: 9853 09:45:07 -79.979203 0.141809 BFGS: 9854 09:45:08 -80.154170 0.126710 BFGS: 9855 09:45:08 -80.696749 0.313367 BFGS: 9856 09:45:08 -80.309754 0.113159 BFGS: 9857 09:45:08 -80.411920 0.283543 BFGS: 9858 09:45:08 -80.338923 0.110610 BFGS: 9859 09:45:08 -80.359453 0.108814 BFGS: 9860 09:45:08 -80.901073 0.334990 BFGS: 9861 09:45:08 -80.491425 0.291811 BFGS: 9862 09:45:08 -79.952120 0.144118 BFGS: 9863 09:45:08 -80.129758 0.128820 BFGS: 9864 09:45:08 -80.671054 0.310644 BFGS: 9865 09:45:08 -80.287787 0.115079 BFGS: 9866 09:45:08 -80.391088 0.106027 BFGS: 9867 09:45:08 -80.934842 0.338627 BFGS: 9868 09:45:08 -80.519928 0.294793 BFGS: 9869 09:45:08 -79.979196 0.141810 BFGS: 9870 09:45:08 -80.154165 0.126710 BFGS: 9871 09:45:08 -80.696748 0.313368 BFGS: 9872 09:45:08 -80.309750 0.113160 BFGS: 9873 09:45:08 -80.411917 0.283543 BFGS: 9874 09:45:08 -80.338920 0.110610 BFGS: 9875 09:45:08 -80.359450 0.108815 BFGS: 9876 09:45:08 -80.901044 0.334988 BFGS: 9877 09:45:08 -80.491417 0.291811 BFGS: 9878 09:45:08 -79.952124 0.144118 BFGS: 9879 09:45:08 -80.129758 0.128820 BFGS: 9880 09:45:08 -80.671039 0.310643 BFGS: 9881 09:45:08 -80.287784 0.115080 BFGS: 9882 09:45:08 -80.391082 0.106027 BFGS: 9883 09:45:08 -80.934825 0.338626 BFGS: 9884 09:45:08 -80.519920 0.294793 BFGS: 9885 09:45:08 -79.979191 0.141811 BFGS: 9886 09:45:08 -80.154160 0.126711 BFGS: 9887 09:45:08 -80.696737 0.313367 BFGS: 9888 09:45:08 -80.309744 0.113160 BFGS: 9889 09:45:08 -80.411911 0.283542 BFGS: 9890 09:45:08 -80.338914 0.110611 BFGS: 9891 09:45:08 -80.359444 0.108815 BFGS: 9892 09:45:08 -80.901052 0.334990 BFGS: 9893 09:45:08 -80.491415 0.291811 BFGS: 9894 09:45:08 -79.952114 0.144119 BFGS: 9895 09:45:08 -80.129752 0.128821 BFGS: 9896 09:45:08 -80.671039 0.310644 BFGS: 9897 09:45:08 -80.287780 0.115080 BFGS: 9898 09:45:08 -80.391080 0.106028 BFGS: 9899 09:45:08 -80.934818 0.338626 BFGS: 9900 09:45:08 -80.519917 0.294793 BFGS: 9901 09:45:08 -79.979188 0.141811 BFGS: 9902 09:45:08 -80.154157 0.126711 BFGS: 9903 09:45:08 -80.696733 0.313367 BFGS: 9904 09:45:08 -80.309742 0.113160 BFGS: 9905 09:45:08 -80.411908 0.283542 BFGS: 9906 09:45:08 -80.338911 0.110611 BFGS: 9907 09:45:08 -80.359441 0.108816 BFGS: 9908 09:45:08 -80.901027 0.334987 BFGS: 9909 09:45:08 -80.491408 0.291810 BFGS: 9910 09:45:08 -79.952114 0.144119 BFGS: 9911 09:45:09 -80.129750 0.128821 BFGS: 9912 09:45:09 -80.671031 0.310643 BFGS: 9913 09:45:09 -80.287777 0.115080 BFGS: 9914 09:45:09 -80.391075 0.106028 BFGS: 9915 09:45:09 -80.934803 0.338625 BFGS: 9916 09:45:09 -80.519912 0.294792 BFGS: 9917 09:45:09 -79.979183 0.141811 BFGS: 9918 09:45:09 -80.154153 0.126712 BFGS: 9919 09:45:09 -80.696725 0.313366 BFGS: 9920 09:45:09 -80.309737 0.113161 BFGS: 9921 09:45:09 -80.411903 0.283542 BFGS: 9922 09:45:09 -80.338906 0.110611 BFGS: 9923 09:45:09 -80.359436 0.108816 BFGS: 9924 09:45:09 -80.901020 0.334987 BFGS: 9925 09:45:09 -80.491403 0.291810 BFGS: 9926 09:45:09 -79.952108 0.144120 BFGS: 9927 09:45:09 -80.129745 0.128821 BFGS: 9928 09:45:09 -80.671026 0.310643 BFGS: 9929 09:45:09 -80.287773 0.115081 BFGS: 9930 09:45:09 -80.391071 0.106028 BFGS: 9931 09:45:09 -80.934793 0.338624 BFGS: 9932 09:45:09 -80.519907 0.294792 BFGS: 9933 09:45:09 -79.979178 0.141812 BFGS: 9934 09:45:09 -80.154149 0.126712 BFGS: 9935 09:45:09 -80.696720 0.313366 BFGS: 9936 09:45:09 -80.309733 0.113161 BFGS: 9937 09:45:09 -80.411899 0.283542 BFGS: 9938 09:45:09 -80.338903 0.110612 BFGS: 9939 09:45:09 -80.359433 0.108816 BFGS: 9940 09:45:09 -80.900990 0.334984 BFGS: 9941 09:45:09 -80.491395 0.291809 BFGS: 9942 09:45:09 -79.952108 0.144120 BFGS: 9943 09:45:09 -80.129743 0.128822 BFGS: 9944 09:45:09 -80.671013 0.310642 BFGS: 9945 09:45:09 -80.287768 0.115081 BFGS: 9946 09:45:09 -80.391065 0.106029 BFGS: 9947 09:45:09 -80.934774 0.338623 BFGS: 9948 09:45:09 -80.519899 0.294791 BFGS: 9949 09:45:09 -79.979174 0.141812 BFGS: 9950 09:45:09 -80.154144 0.126712 BFGS: 9951 09:45:09 -80.696711 0.313366 BFGS: 9952 09:45:09 -80.309728 0.113162 BFGS: 9953 09:45:09 -80.411894 0.283541 BFGS: 9954 09:45:09 -80.338898 0.110612 BFGS: 9955 09:45:09 -80.359428 0.108817 BFGS: 9956 09:45:09 -80.900991 0.334985 BFGS: 9957 09:45:09 -80.491392 0.291809 BFGS: 9958 09:45:09 -79.952097 0.144121 BFGS: 9959 09:45:09 -80.129735 0.128822 BFGS: 9960 09:45:09 -80.671013 0.310642 BFGS: 9961 09:45:09 -80.287764 0.115082 BFGS: 9962 09:45:09 -80.391062 0.106029 BFGS: 9963 09:45:09 -80.934770 0.338623 BFGS: 9964 09:45:09 -80.519896 0.294791 BFGS: 9965 09:45:09 -79.979167 0.141813 BFGS: 9966 09:45:09 -80.154139 0.126713 BFGS: 9967 09:45:10 -80.696709 0.313366 BFGS: 9968 09:45:10 -80.309725 0.113162 BFGS: 9969 09:45:10 -80.411891 0.283541 BFGS: 9970 09:45:10 -80.338895 0.110613 BFGS: 9971 09:45:10 -80.359425 0.108817 BFGS: 9972 09:45:10 -80.900970 0.334983 BFGS: 9973 09:45:10 -80.491386 0.291809 BFGS: 9974 09:45:10 -79.952100 0.144121 BFGS: 9975 09:45:10 -80.129735 0.128822 BFGS: 9976 09:45:10 -80.671005 0.310642 BFGS: 9977 09:45:10 -80.287761 0.115082 BFGS: 9978 09:45:10 -80.391059 0.106030 BFGS: 9979 09:45:10 -80.934757 0.338622 BFGS: 9980 09:45:10 -80.519891 0.294791 BFGS: 9981 09:45:10 -79.979161 0.141814 BFGS: 9982 09:45:10 -80.154135 0.126713 BFGS: 9983 09:45:10 -80.696701 0.313366 BFGS: 9984 09:45:10 -80.309720 0.113163 BFGS: 9985 09:45:10 -80.411886 0.283541 BFGS: 9986 09:45:10 -80.338890 0.110613 BFGS: 9987 09:45:10 -80.359420 0.108818 BFGS: 9988 09:45:10 -80.900938 0.334979 BFGS: 9989 09:45:10 -80.491375 0.291808 BFGS: 9990 09:45:10 -79.952097 0.144121 BFGS: 9991 09:45:10 -80.129731 0.128823 BFGS: 9992 09:45:10 -80.670990 0.310640 BFGS: 9993 09:45:10 -80.287755 0.115082 BFGS: 9994 09:45:10 -80.391051 0.106030 BFGS: 9995 09:45:10 -80.934740 0.338621 BFGS: 9996 09:45:10 -80.519883 0.294790 BFGS: 9997 09:45:10 -79.979158 0.141814 BFGS: 9998 09:45:10 -80.154130 0.126714 BFGS: 9999 09:45:10 -80.696691 0.313365 BFGS: 10000 09:45:10 -80.309714 0.113163 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.