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 15:05:35 -42.375567 25.2885 BFGS: 1 15:05:35 -45.968533 23.0525 BFGS: 2 15:05:35 -49.001674 23.0395 BFGS: 3 15:05:35 -51.945994 19.3877 BFGS: 4 15:05:35 -54.640477 17.6345 BFGS: 5 15:05:35 -57.077071 15.8631 BFGS: 6 15:05:35 -59.263383 14.2151 BFGS: 7 15:05:35 -61.217234 12.6828 BFGS: 8 15:05:35 -62.958737 11.2713 BFGS: 9 15:05:35 -64.497291 9.9512 BFGS: 10 15:05:35 -65.850432 8.7244 BFGS: 11 15:05:35 -67.031645 7.5851 BFGS: 12 15:05:35 -68.053517 6.5278 BFGS: 13 15:05:35 -68.928247 5.5559 BFGS: 14 15:05:36 -69.667284 4.6479 BFGS: 15 15:05:36 -70.279781 3.8111 BFGS: 16 15:05:36 -70.775699 3.0302 BFGS: 17 15:05:36 -71.163112 2.3071 BFGS: 18 15:05:36 -71.450235 1.6383 BFGS: 19 15:05:36 -71.644753 1.0336 BFGS: 20 15:05:36 -71.753900 0.4812 BFGS: 21 15:05:36 -71.784740 0.0467 BFGS: 22 15:05:36 -71.784916 0.0310 BFGS: 23 15:05:36 -71.784939 0.0348 BFGS: 24 15:05:36 -71.785198 0.0648 BFGS: 25 15:05:36 -71.785805 0.1146 BFGS: 26 15:05:36 -71.787692 0.2266 BFGS: 27 15:05:36 -71.789672 0.3248 BFGS: 28 15:05:36 -71.791703 0.4155 BFGS: 29 15:05:36 -71.793749 0.5001 BFGS: 30 15:05:36 -71.795817 0.5792 BFGS: 31 15:05:36 -71.797976 0.6527 BFGS: 32 15:05:36 -71.800349 0.7206 BFGS: 33 15:05:36 -71.803092 0.7827 BFGS: 34 15:05:36 -71.806347 0.8391 BFGS: 35 15:05:36 -71.810230 0.8899 BFGS: 36 15:05:36 -71.814822 0.9352 BFGS: 37 15:05:36 -71.820180 0.9752 BFGS: 38 15:05:36 -71.826346 1.0102 BFGS: 39 15:05:36 -71.833353 1.0402 BFGS: 40 15:05:36 -71.841232 1.0655 BFGS: 41 15:05:36 -71.850218 1.1102 BFGS: 42 15:05:36 -71.859317 1.1720 BFGS: 43 15:05:36 -71.868848 1.2344 BFGS: 44 15:05:36 -71.878890 1.2970 BFGS: 45 15:05:36 -71.889544 1.3592 BFGS: 46 15:05:36 -71.900919 1.4206 BFGS: 47 15:05:36 -71.913135 1.4808 BFGS: 48 15:05:36 -71.926313 1.5395 BFGS: 49 15:05:36 -71.940574 1.5963 BFGS: 50 15:05:36 -71.956028 1.6509 BFGS: 51 15:05:36 -71.972816 1.6828 BFGS: 52 15:05:36 -71.989915 1.7181 BFGS: 53 15:05:36 -72.007088 1.7737 BFGS: 54 15:05:36 -72.026145 1.8255 BFGS: 55 15:05:36 -72.047114 1.8737 BFGS: 56 15:05:36 -72.070017 1.9182 BFGS: 57 15:05:36 -72.094869 1.9592 BFGS: 58 15:05:36 -72.121679 1.9980 BFGS: 59 15:05:36 -72.150455 2.1428 BFGS: 60 15:05:36 -72.181396 2.2955 BFGS: 61 15:05:36 -72.213066 2.4436 BFGS: 62 15:05:36 -72.246891 2.5966 BFGS: 63 15:05:36 -72.283965 2.7678 BFGS: 64 15:05:36 -72.319956 2.9286 BFGS: 65 15:05:36 -72.357624 3.1008 BFGS: 66 15:05:36 -72.397823 3.2874 BFGS: 67 15:05:36 -72.440382 3.4879 BFGS: 68 15:05:36 -72.485141 3.7018 BFGS: 69 15:05:36 -72.531958 3.9287 BFGS: 70 15:05:36 -72.580699 4.1679 BFGS: 71 15:05:36 -72.631249 4.4187 BFGS: 72 15:05:36 -72.683506 4.6805 BFGS: 73 15:05:36 -72.737388 4.9521 BFGS: 74 15:05:36 -72.792833 5.2327 BFGS: 75 15:05:36 -72.849799 5.5209 BFGS: 76 15:05:36 -72.908265 5.8154 BFGS: 77 15:05:36 -72.968234 6.1146 BFGS: 78 15:05:36 -73.029733 6.4171 BFGS: 79 15:05:36 -73.092807 6.7212 BFGS: 80 15:05:36 -73.157526 7.0254 BFGS: 81 15:05:36 -73.224122 7.3229 BFGS: 82 15:05:36 -73.291237 7.6228 BFGS: 83 15:05:36 -73.360942 7.9203 BFGS: 84 15:05:36 -73.433087 8.2145 BFGS: 85 15:05:36 -73.507638 8.5048 BFGS: 86 15:05:37 -73.585506 8.7913 BFGS: 87 15:05:37 -73.657300 9.0841 BFGS: 88 15:05:37 -73.736957 9.3665 BFGS: 89 15:05:37 -73.818424 9.6588 BFGS: 90 15:05:37 -73.905968 9.9500 BFGS: 91 15:05:37 -73.998420 10.2455 BFGS: 92 15:05:37 -74.089986 10.5420 BFGS: 93 15:05:37 -74.187421 10.8377 BFGS: 94 15:05:37 -74.288981 11.1352 BFGS: 95 15:05:37 -74.394071 11.4360 BFGS: 96 15:05:37 -74.502576 11.7413 BFGS: 97 15:05:37 -74.614545 12.0523 BFGS: 98 15:05:37 -74.730075 12.3698 BFGS: 99 15:05:37 -74.849270 12.6950 BFGS: 100 15:05:37 -74.972229 13.0288 BFGS: 101 15:05:37 -75.099043 13.3723 BFGS: 102 15:05:37 -75.229794 13.7265 BFGS: 103 15:05:37 -75.364557 14.0926 BFGS: 104 15:05:37 -75.503398 14.4715 BFGS: 105 15:05:37 -75.646437 14.8599 BFGS: 106 15:05:37 -75.798055 15.2618 BFGS: 107 15:05:37 -75.947710 15.6902 BFGS: 108 15:05:37 -76.101863 16.1352 BFGS: 109 15:05:37 -76.260278 16.5982 BFGS: 110 15:05:37 -76.423559 17.0796 BFGS: 111 15:05:37 -76.588758 17.5853 BFGS: 112 15:05:37 -76.765389 18.1006 BFGS: 113 15:05:37 -76.941332 18.6547 BFGS: 114 15:05:37 -77.116373 19.2314 BFGS: 115 15:05:37 -77.301909 19.8190 BFGS: 116 15:05:37 -77.492138 20.4264 BFGS: 117 15:05:37 -77.687953 21.0515 BFGS: 118 15:05:37 -77.889461 21.6928 BFGS: 119 15:05:37 -78.096900 22.3480 BFGS: 120 15:05:37 -78.310968 23.0064 BFGS: 121 15:05:37 -78.521777 23.6971 BFGS: 122 15:05:37 -78.755094 24.3617 BFGS: 123 15:05:37 -78.972759 25.0635 BFGS: 124 15:05:37 -79.225530 25.6952 BFGS: 125 15:05:37 -79.463314 26.3389 BFGS: 126 15:05:37 -79.724303 26.8981 BFGS: 127 15:05:37 -79.972570 27.4256 BFGS: 128 15:05:37 -80.249025 27.7831 BFGS: 129 15:05:37 -80.496033 28.0807 BFGS: 130 15:05:37 -80.760997 27.8921 BFGS: 131 15:05:37 -80.969820 27.9576 BFGS: 132 15:05:37 -81.228495 27.1241 BFGS: 133 15:05:37 -81.553319 26.3538 BFGS: 134 15:05:37 -82.062210 24.4498 BFGS: 135 15:05:37 -83.039695 20.7793 BFGS: 136 15:05:37 -84.819529 15.1543 BFGS: 137 15:05:37 -87.348460 9.6812 BFGS: 138 15:05:37 -87.975527 6.7509 BFGS: 139 15:05:37 -88.610482 5.2681 BFGS: 140 15:05:37 -89.080753 3.6335 BFGS: 141 15:05:37 -89.399899 2.4509 BFGS: 142 15:05:37 -89.609673 1.4409 BFGS: 143 15:05:38 -89.727313 0.6768 BFGS: 144 15:05:38 -89.769061 0.1026 BFGS: 145 15:05:38 -89.769748 0.0915 BFGS: 146 15:05:38 -89.769939 0.0489 BFGS: 147 15:05:38 -89.769986 0.0084 BFGS: 148 15:05:38 -89.769988 0.0007 BFGS: 149 15:05:38 -89.769988 0.0001 BFGS: 150 15:05:38 -89.769988 0.0000 BFGS: 151 15:05:38 -89.769988 0.0000 BFGS: 152 15:05:38 -89.769988 0.0000 Minimization converged after 152 steps. Maximum force component: 2.7601317526579176e-09 eV/Angstrom Maximum stress component: 1.3026765771619217e-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 0.00000000e+00] [9.99999997e-01 5.00000003e-01 0.00000000e+00] [4.99999997e-01 5.00000003e-01 0.00000000e+00] [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, 2.3591637639087532e-17, -6.486300369029817e-36], [-2.9532986604531146, 5.115263329829889, 7.45803611278417e-37], [-3.5506222195587403e-35, -2.1622671600232862e-35, 5.606679734083922]]) forces = [[ 4.85362886e-31 -3.36269272e-31 2.21144523e-30] [ 1.94145155e-31 7.75438359e-49 -2.13199533e-67] [ 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] [ 1.74794809e-44 1.06446998e-44 -2.76013175e-09] [ 1.74794809e-44 1.06446998e-44 -2.76013175e-09] [-1.74794809e-44 -1.06446998e-44 2.76013175e-09] [-1.74794809e-44 -1.06446998e-44 2.76013175e-09]] stress = [-3.26715787e-12 -3.26715787e-12 -1.30267658e-10 -3.15172373e-33 -1.48880335e-33 2.01343416e-28] energy per atom = -7.480832352506965 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0