element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP12_182_cg_f Parameter names: ['a', 'c/a', 'z2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1119', '1.6888046', '0.43713398', '0.4208352'] 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 ] [0.4208352 0. 0. ] [0.33333333 0.66666667 0.43713398]] spacegroup = 182 cell = [[5.1119, 0, 0], [-2.55595, 4.4270352616057, 0], [0, 0, 8.633]] ========================================= Step Time Energy fmax BFGS: 0 16:26:20 -47.732807 24.158125 BFGS: 1 16:26:21 -54.086761 19.448999 BFGS: 2 16:26:21 -60.133264 17.015025 BFGS: 3 16:26:21 -65.412485 12.323990 BFGS: 4 16:26:21 -69.164753 10.137120 BFGS: 5 16:26:21 -72.078710 8.249662 BFGS: 6 16:26:21 -74.317078 6.382692 BFGS: 7 16:26:21 -75.981857 4.558325 BFGS: 8 16:26:21 -77.151750 2.827905 BFGS: 9 16:26:21 -77.908477 1.642915 BFGS: 10 16:26:21 -78.360817 2.991573 BFGS: 11 16:26:21 -78.655102 4.020513 BFGS: 12 16:26:21 -78.899667 4.637934 BFGS: 13 16:26:21 -79.154574 5.108917 BFGS: 14 16:26:21 -79.422925 5.523296 BFGS: 15 16:26:21 -79.699807 5.932532 BFGS: 16 16:26:21 -79.993609 6.331313 BFGS: 17 16:26:21 -80.312334 6.714821 BFGS: 18 16:26:21 -80.663765 7.068427 BFGS: 19 16:26:21 -81.051358 7.406839 BFGS: 20 16:26:21 -81.479949 7.732177 BFGS: 21 16:26:21 -81.953361 8.047127 BFGS: 22 16:26:21 -82.474717 8.354592 BFGS: 23 16:26:21 -83.046748 8.657494 BFGS: 24 16:26:21 -83.672045 8.958683 BFGS: 25 16:26:21 -84.353263 9.260919 BFGS: 26 16:26:21 -85.093284 9.566890 BFGS: 27 16:26:21 -85.895363 9.879252 BFGS: 28 16:26:21 -86.763264 10.200671 BFGS: 29 16:26:21 -87.701408 10.533876 BFGS: 30 16:26:21 -88.715040 10.881705 BFGS: 31 16:26:21 -89.813083 11.280614 BFGS: 32 16:26:21 -91.001026 11.675261 BFGS: 33 16:26:21 -92.289491 12.086263 BFGS: 34 16:26:22 -93.689152 12.538432 BFGS: 35 16:26:22 -95.211729 13.008717 BFGS: 36 16:26:22 -96.873798 13.513576 BFGS: 37 16:26:22 -98.695754 14.066050 BFGS: 38 16:26:22 -100.701158 14.645642 BFGS: 39 16:26:22 -102.916772 15.259097 BFGS: 40 16:26:22 -105.370032 15.893954 BFGS: 41 16:26:22 -108.081649 16.534536 BFGS: 42 16:26:22 -111.043337 17.110061 BFGS: 43 16:26:22 -114.185231 17.487689 BFGS: 44 16:26:22 -117.309585 17.519178 BFGS: 45 16:26:22 -120.065218 16.961523 BFGS: 46 16:26:22 -122.090901 15.769405 BFGS: 47 16:26:22 -123.416492 14.323675 BFGS: 48 16:26:23 -124.517515 13.158415 BFGS: 49 16:26:23 -125.658384 13.949170 BFGS: 50 16:26:23 -126.865735 16.044939 BFGS: 51 16:26:23 -128.122216 17.448580 BFGS: 52 16:26:23 -129.410848 18.338432 BFGS: 53 16:26:23 -130.712746 18.826930 BFGS: 54 16:26:23 -132.014196 18.975776 BFGS: 55 16:26:23 -133.300264 18.817829 BFGS: 56 16:26:23 -134.556843 18.379361 BFGS: 57 16:26:23 -135.770567 17.670462 BFGS: 58 16:26:23 -136.928753 16.687459 BFGS: 59 16:26:23 -138.019548 15.413737 BFGS: 60 16:26:23 -139.032436 13.819299 BFGS: 61 16:26:23 -139.959444 11.858161 BFGS: 62 16:26:23 -140.798114 9.461295 BFGS: 63 16:26:23 -141.534457 6.634498 BFGS: 64 16:26:23 -142.004705 6.024356 BFGS: 65 16:26:23 -142.364825 5.789182 BFGS: 66 16:26:23 -142.671900 5.488643 BFGS: 67 16:26:23 -142.945605 5.164027 BFGS: 68 16:26:23 -143.193809 4.847969 BFGS: 69 16:26:23 -143.421169 4.510901 BFGS: 70 16:26:24 -143.631461 4.189793 BFGS: 71 16:26:24 -143.828716 3.878050 BFGS: 72 16:26:24 -144.016629 3.585345 BFGS: 73 16:26:24 -144.198371 3.311998 BFGS: 74 16:26:24 -144.376400 3.056337 BFGS: 75 16:26:24 -144.552489 2.984998 BFGS: 76 16:26:24 -144.727843 3.236276 BFGS: 77 16:26:24 -144.903234 3.472555 BFGS: 78 16:26:24 -145.079120 3.696587 BFGS: 79 16:26:24 -145.255742 3.910448 BFGS: 80 16:26:24 -145.433198 4.115740 BFGS: 81 16:26:24 -145.611491 4.313716 BFGS: 82 16:26:24 -145.790570 4.505376 BFGS: 83 16:26:24 -145.970356 4.784561 BFGS: 84 16:26:24 -146.150755 5.209426 BFGS: 85 16:26:24 -146.331669 5.641050 BFGS: 86 16:26:24 -146.513120 6.086053 BFGS: 87 16:26:24 -146.695003 6.534867 BFGS: 88 16:26:24 -146.877065 6.993406 BFGS: 89 16:26:24 -147.059375 7.467755 BFGS: 90 16:26:24 -147.241319 7.947489 BFGS: 91 16:26:24 -147.423203 8.437940 BFGS: 92 16:26:24 -147.604869 8.939387 BFGS: 93 16:26:24 -147.786192 9.452062 BFGS: 94 16:26:24 -147.967074 9.976145 BFGS: 95 16:26:24 -148.147434 10.511770 BFGS: 96 16:26:25 -148.327245 11.054098 BFGS: 97 16:26:25 -148.506140 11.614799 BFGS: 98 16:26:25 -148.684539 12.186693 BFGS: 99 16:26:25 -148.862365 12.769906 BFGS: 100 16:26:25 -149.039593 13.364450 BFGS: 101 16:26:25 -149.217799 13.970236 BFGS: 102 16:26:25 -149.395505 14.596788 BFGS: 103 16:26:25 -149.571415 15.234722 BFGS: 104 16:26:25 -149.747535 15.881225 BFGS: 105 16:26:25 -149.923770 16.536796 BFGS: 106 16:26:25 -150.100163 17.201528 BFGS: 107 16:26:25 -150.276863 17.875227 BFGS: 108 16:26:25 -150.454225 18.561889 BFGS: 109 16:26:25 -150.632573 19.268791 BFGS: 110 16:26:25 -150.811453 19.983209 BFGS: 111 16:26:25 -150.992409 20.699502 BFGS: 112 16:26:25 -151.175931 21.415277 BFGS: 113 16:26:25 -151.361782 22.142964 BFGS: 114 16:26:25 -151.551219 22.872868 BFGS: 115 16:26:25 -151.744749 23.604905 BFGS: 116 16:26:25 -151.943082 24.334491 BFGS: 117 16:26:25 -152.146567 25.071559 BFGS: 118 16:26:25 -152.355298 25.815822 BFGS: 119 16:26:25 -152.572259 26.564431 BFGS: 120 16:26:25 -152.795052 27.312522 BFGS: 121 16:26:25 -153.026785 28.054276 BFGS: 122 16:26:26 -153.268069 28.789884 BFGS: 123 16:26:26 -153.519637 29.518662 BFGS: 124 16:26:26 -153.782302 30.239207 BFGS: 125 16:26:26 -154.058346 30.949045 BFGS: 126 16:26:26 -154.342386 31.669463 BFGS: 127 16:26:26 -154.641392 32.365458 BFGS: 128 16:26:26 -154.957286 33.035281 BFGS: 129 16:26:26 -155.285788 33.690912 BFGS: 130 16:26:26 -155.633205 34.302335 BFGS: 131 16:26:26 -156.000959 34.861316 BFGS: 132 16:26:26 -156.388349 35.386415 BFGS: 133 16:26:26 -156.798669 35.826155 BFGS: 134 16:26:26 -157.240946 36.136317 BFGS: 135 16:26:26 -157.716062 36.318453 BFGS: 136 16:26:26 -158.234313 36.301548 BFGS: 137 16:26:26 -158.809329 36.003375 BFGS: 138 16:26:26 -159.461267 35.312184 BFGS: 139 16:26:26 -160.223642 34.046654 BFGS: 140 16:26:26 -161.161746 31.869165 BFGS: 141 16:26:26 -162.427103 29.934415 BFGS: 142 16:26:26 -164.512223 27.832137 BFGS: 143 16:26:26 -167.486539 20.652325 BFGS: 144 16:26:26 -169.259979 15.253481 BFGS: 145 16:26:26 -170.944806 12.293211 BFGS: 146 16:26:26 -172.295095 12.986798 BFGS: 147 16:26:26 -173.488978 14.850695 BFGS: 148 16:26:26 -174.579876 15.682980 BFGS: 149 16:26:27 -175.574805 15.488218 BFGS: 150 16:26:27 -176.458000 14.238334 BFGS: 151 16:26:27 -177.197802 11.859791 BFGS: 152 16:26:27 -177.750143 8.020039 BFGS: 153 16:26:27 -178.023474 2.806192 BFGS: 154 16:26:27 -178.095616 1.307707 BFGS: 155 16:26:27 -178.135633 0.104347 BFGS: 156 16:26:27 -178.135931 0.078192 BFGS: 157 16:26:27 -178.135959 0.041814 BFGS: 158 16:26:27 -178.135978 0.009827 BFGS: 159 16:26:27 -178.135980 0.002643 BFGS: 160 16:26:27 -178.135980 0.000543 BFGS: 161 16:26:27 -178.135980 0.000037 BFGS: 162 16:26:27 -178.135980 0.000001 BFGS: 163 16:26:27 -178.135980 0.000000 BFGS: 164 16:26:27 -178.135980 0.000000 BFGS: 165 16:26:27 -178.135980 0.000000 Minimization converged after 165 steps. Maximum force component: 1.541376873482809e-09 eV/Angstrom Maximum stress component: 1.2024187606856367e-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] [1.89825420e-01 3.33333344e-09 6.46518109e-33] [9.99999997e-01 1.89825427e-01 0.00000000e+00] [8.10174573e-01 8.10174580e-01 0.00000000e+00] [8.10174573e-01 3.33333344e-09 5.00000000e-01] [9.99999997e-01 8.10174580e-01 5.00000000e-01] [1.89825420e-01 1.89825427e-01 5.00000000e-01] [3.33333330e-01 6.66666670e-01 5.61886779e-01] [6.66666663e-01 3.33333337e-01 6.18867788e-02] [6.66666663e-01 3.33333337e-01 4.38113221e-01] [3.33333330e-01 6.66666670e-01 9.38113221e-01]] cellpar = Cell([[3.897161247705013, 1.2885534850460538e-18, -3.387662613435207e-35], [-1.9485806238525065, 3.375040643156801, -7.747211899975758e-35], [2.6801697790236564e-35, -2.8365749820727144e-34, 5.496290336922743]]) forces = [[-1.12761662e-64 1.19342032e-63 -2.31243124e-29] [-1.53715907e-30 8.87479206e-31 -2.31243124e-29] [-1.09643037e-10 -5.04519309e-29 -5.78107809e-30] [ 5.48215183e-11 -9.49536551e-11 -5.78107809e-30] [ 5.48215183e-11 9.49536551e-11 -4.33580857e-30] [ 1.09643037e-10 2.56025132e-29 8.67161714e-30] [-5.48215183e-11 9.49536551e-11 -2.17960660e-45] [-5.48215183e-11 -9.49536551e-11 2.89053905e-30] [-7.52826351e-45 1.41996673e-29 -1.54137687e-09] [-7.51625453e-45 7.95487649e-44 -1.54137687e-09] [ 7.51625453e-45 -7.95487649e-44 1.54137687e-09] [-2.56193179e-30 -5.32487523e-30 1.54137687e-09]] stress = [-2.83565293e-11 -2.83565293e-11 -1.20241876e-10 2.83504856e-32 4.91044814e-32 -6.11420444e-27] energy per atom = -14.844665016573025 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0