element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP12_194_cg_f Parameter names: ['a', 'c/a', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.2773', '1.629337', '0.43768244'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ] [0.5 0. 0. ] [0.33333333 0.66666667 0.43768244]] spacegroup = 194 cell = [[5.2773, 0, 0], [-2.63865, 4.5702758633916, 0], [0, 0, 8.5985]] ========================================= Step Time Energy fmax BFGS: 0 16:29:15 -42.375567 25.288485 BFGS: 1 16:29:15 -45.968533 23.052500 BFGS: 2 16:29:15 -49.001674 23.039467 BFGS: 3 16:29:15 -51.945994 19.387661 BFGS: 4 16:29:15 -54.640477 17.634506 BFGS: 5 16:29:15 -57.077071 15.863141 BFGS: 6 16:29:15 -59.263383 14.215053 BFGS: 7 16:29:15 -61.217234 12.682788 BFGS: 8 16:29:15 -62.958737 11.271284 BFGS: 9 16:29:15 -64.497291 9.951243 BFGS: 10 16:29:15 -65.850432 8.724359 BFGS: 11 16:29:15 -67.031645 7.585111 BFGS: 12 16:29:15 -68.053517 6.527814 BFGS: 13 16:29:15 -68.928247 5.555910 BFGS: 14 16:29:15 -69.667284 4.647921 BFGS: 15 16:29:15 -70.279781 3.811127 BFGS: 16 16:29:15 -70.775699 3.030190 BFGS: 17 16:29:15 -71.163112 2.307121 BFGS: 18 16:29:15 -71.450235 1.638287 BFGS: 19 16:29:15 -71.644753 1.033589 BFGS: 20 16:29:15 -71.753900 0.481242 BFGS: 21 16:29:15 -71.784740 0.046678 BFGS: 22 16:29:15 -71.784916 0.030954 BFGS: 23 16:29:15 -71.784939 0.034768 BFGS: 24 16:29:15 -71.785198 0.064789 BFGS: 25 16:29:15 -71.785805 0.114577 BFGS: 26 16:29:15 -71.787692 0.226616 BFGS: 27 16:29:15 -71.789672 0.324773 BFGS: 28 16:29:15 -71.791703 0.415459 BFGS: 29 16:29:15 -71.793749 0.500123 BFGS: 30 16:29:15 -71.795817 0.579199 BFGS: 31 16:29:15 -71.797976 0.652729 BFGS: 32 16:29:15 -71.800349 0.720605 BFGS: 33 16:29:15 -71.803092 0.782735 BFGS: 34 16:29:15 -71.806347 0.839125 BFGS: 35 16:29:15 -71.810230 0.889887 BFGS: 36 16:29:15 -71.814822 0.935194 BFGS: 37 16:29:15 -71.820180 0.975237 BFGS: 38 16:29:15 -71.826346 1.010196 BFGS: 39 16:29:15 -71.833353 1.040236 BFGS: 40 16:29:15 -71.841232 1.065493 BFGS: 41 16:29:15 -71.850218 1.110214 BFGS: 42 16:29:15 -71.859317 1.171974 BFGS: 43 16:29:15 -71.868848 1.234399 BFGS: 44 16:29:15 -71.878890 1.296968 BFGS: 45 16:29:15 -71.889544 1.359190 BFGS: 46 16:29:15 -71.900919 1.420612 BFGS: 47 16:29:15 -71.913135 1.480829 BFGS: 48 16:29:15 -71.926313 1.539481 BFGS: 49 16:29:15 -71.940574 1.596266 BFGS: 50 16:29:15 -71.956028 1.650935 BFGS: 51 16:29:15 -71.972816 1.682758 BFGS: 52 16:29:15 -71.989915 1.718145 BFGS: 53 16:29:15 -72.007088 1.773677 BFGS: 54 16:29:15 -72.026145 1.825498 BFGS: 55 16:29:15 -72.047114 1.873655 BFGS: 56 16:29:15 -72.070017 1.918212 BFGS: 57 16:29:15 -72.094869 1.959247 BFGS: 58 16:29:15 -72.121679 1.997958 BFGS: 59 16:29:15 -72.150455 2.142804 BFGS: 60 16:29:15 -72.181396 2.295471 BFGS: 61 16:29:15 -72.213066 2.443588 BFGS: 62 16:29:15 -72.246891 2.596587 BFGS: 63 16:29:15 -72.283965 2.767788 BFGS: 64 16:29:16 -72.319956 2.928632 BFGS: 65 16:29:16 -72.357624 3.100824 BFGS: 66 16:29:16 -72.397823 3.287405 BFGS: 67 16:29:16 -72.440382 3.487900 BFGS: 68 16:29:16 -72.485141 3.701829 BFGS: 69 16:29:16 -72.531958 3.928678 BFGS: 70 16:29:16 -72.580699 4.167866 BFGS: 71 16:29:16 -72.631249 4.418720 BFGS: 72 16:29:16 -72.683506 4.680451 BFGS: 73 16:29:16 -72.737388 4.952133 BFGS: 74 16:29:16 -72.792833 5.232693 BFGS: 75 16:29:16 -72.849799 5.520902 BFGS: 76 16:29:16 -72.908265 5.815383 BFGS: 77 16:29:16 -72.968234 6.114641 BFGS: 78 16:29:16 -73.029733 6.417104 BFGS: 79 16:29:16 -73.092807 6.721189 BFGS: 80 16:29:16 -73.157526 7.025376 BFGS: 81 16:29:16 -73.224122 7.322903 BFGS: 82 16:29:16 -73.291237 7.622806 BFGS: 83 16:29:16 -73.360942 7.920323 BFGS: 84 16:29:16 -73.433087 8.214476 BFGS: 85 16:29:16 -73.507638 8.504808 BFGS: 86 16:29:16 -73.585506 8.791277 BFGS: 87 16:29:16 -73.657300 9.084056 BFGS: 88 16:29:16 -73.736957 9.366506 BFGS: 89 16:29:16 -73.818424 9.658828 BFGS: 90 16:29:16 -73.905968 9.949984 BFGS: 91 16:29:16 -73.998420 10.245542 BFGS: 92 16:29:16 -74.089986 10.542017 BFGS: 93 16:29:16 -74.187421 10.837745 BFGS: 94 16:29:16 -74.288981 11.135196 BFGS: 95 16:29:16 -74.394071 11.435989 BFGS: 96 16:29:16 -74.502576 11.741331 BFGS: 97 16:29:16 -74.614545 12.052271 BFGS: 98 16:29:16 -74.730075 12.369818 BFGS: 99 16:29:16 -74.849270 12.694985 BFGS: 100 16:29:16 -74.972229 13.028798 BFGS: 101 16:29:16 -75.099043 13.372299 BFGS: 102 16:29:16 -75.229794 13.726540 BFGS: 103 16:29:16 -75.364557 14.092581 BFGS: 104 16:29:16 -75.503398 14.471484 BFGS: 105 16:29:16 -75.646437 14.859863 BFGS: 106 16:29:16 -75.798055 15.261791 BFGS: 107 16:29:16 -75.947710 15.690159 BFGS: 108 16:29:16 -76.101863 16.135185 BFGS: 109 16:29:16 -76.260278 16.598158 BFGS: 110 16:29:16 -76.423559 17.079631 BFGS: 111 16:29:16 -76.588758 17.585335 BFGS: 112 16:29:16 -76.765389 18.100617 BFGS: 113 16:29:16 -76.941332 18.654681 BFGS: 114 16:29:16 -77.116373 19.231406 BFGS: 115 16:29:16 -77.301909 19.819004 BFGS: 116 16:29:16 -77.492138 20.426438 BFGS: 117 16:29:16 -77.687953 21.051526 BFGS: 118 16:29:16 -77.889461 21.692823 BFGS: 119 16:29:17 -78.096900 22.348005 BFGS: 120 16:29:17 -78.310968 23.006449 BFGS: 121 16:29:17 -78.521777 23.697125 BFGS: 122 16:29:17 -78.755094 24.361723 BFGS: 123 16:29:17 -78.972759 25.063468 BFGS: 124 16:29:17 -79.225530 25.695155 BFGS: 125 16:29:17 -79.463314 26.338947 BFGS: 126 16:29:17 -79.724303 26.898086 BFGS: 127 16:29:17 -79.972570 27.425598 BFGS: 128 16:29:17 -80.249025 27.783147 BFGS: 129 16:29:17 -80.496033 28.080745 BFGS: 130 16:29:17 -80.760997 27.892118 BFGS: 131 16:29:17 -80.969820 27.957609 BFGS: 132 16:29:17 -81.228495 27.124089 BFGS: 133 16:29:17 -81.553319 26.353830 BFGS: 134 16:29:17 -82.062210 24.449821 BFGS: 135 16:29:17 -83.039695 20.779298 BFGS: 136 16:29:17 -84.819529 15.154264 BFGS: 137 16:29:17 -87.348460 9.681248 BFGS: 138 16:29:17 -87.975527 6.750881 BFGS: 139 16:29:17 -88.610482 5.268119 BFGS: 140 16:29:17 -89.080753 3.633494 BFGS: 141 16:29:17 -89.399899 2.450914 BFGS: 142 16:29:17 -89.609673 1.440890 BFGS: 143 16:29:17 -89.727313 0.676784 BFGS: 144 16:29:17 -89.769061 0.102578 BFGS: 145 16:29:17 -89.769748 0.091503 BFGS: 146 16:29:17 -89.769939 0.048854 BFGS: 147 16:29:17 -89.769986 0.008423 BFGS: 148 16:29:17 -89.769988 0.000738 BFGS: 149 16:29:17 -89.769988 0.000054 BFGS: 150 16:29:17 -89.769988 0.000003 BFGS: 151 16:29:17 -89.769988 0.000000 BFGS: 152 16:29:17 -89.769988 0.000000 Minimization converged after 152 steps. Maximum force component: 2.7600381082460313e-09 eV/Angstrom Maximum stress component: 1.3026713340502467e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 2.50000000e-01] [6.66666663e-01 3.33333337e-01 7.50000000e-01] [4.99999997e-01 3.33333335e-09 1.78766545e-52] [9.99999997e-01 5.00000003e-01 8.34243878e-52] [4.99999997e-01 5.00000003e-01 9.53421575e-52] [4.99999997e-01 3.33333335e-09 5.00000000e-01] [9.99999997e-01 5.00000003e-01 5.00000000e-01] [4.99999997e-01 5.00000003e-01 5.00000000e-01] [3.33333330e-01 6.66666670e-01 5.59777807e-01] [6.66666663e-01 3.33333337e-01 5.97778068e-02] [6.66666663e-01 3.33333337e-01 4.40222193e-01] [3.33333330e-01 6.66666670e-01 9.40222193e-01]] cellpar = Cell([[5.906597320906229, 8.053235789623598e-17, -2.0136423418730393e-36], [-2.9532986604531146, 5.115263329829888, -6.764870911559895e-36], [-6.684205544249277e-36, 2.256477868898824e-35, 5.606679734083922]]) forces = [[-9.70725773e-32 -1.68134636e-31 5.89718727e-30] [-9.70725773e-32 1.68134636e-31 -5.89718727e-30] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.10632247e-29 1.07606167e-29 -2.76003811e-09] [ 1.55316124e-30 -1.34507709e-29 -2.76003811e-09] [ 1.16487093e-29 1.34507709e-30 2.76003811e-09] [-9.31896742e-30 5.38030835e-30 2.76003811e-09]] stress = [-3.26855516e-12 -3.26855516e-12 -1.30267133e-10 6.30344745e-33 -2.97760670e-33 6.77345789e-28] energy per atom = -7.480832352506975 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0