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 15:04:52 -47.732807 24.1581 BFGS: 1 15:04:52 -54.086761 19.4490 BFGS: 2 15:04:52 -60.133264 17.0150 BFGS: 3 15:04:52 -65.412485 12.3240 BFGS: 4 15:04:52 -69.164753 10.1371 BFGS: 5 15:04:52 -72.078710 8.2497 BFGS: 6 15:04:52 -74.317078 6.3827 BFGS: 7 15:04:52 -75.981857 4.5583 BFGS: 8 15:04:52 -77.151750 2.8279 BFGS: 9 15:04:52 -77.908477 1.6429 BFGS: 10 15:04:52 -78.360817 2.9916 BFGS: 11 15:04:52 -78.655102 4.0205 BFGS: 12 15:04:52 -78.899667 4.6379 BFGS: 13 15:04:52 -79.154574 5.1089 BFGS: 14 15:04:52 -79.422925 5.5233 BFGS: 15 15:04:52 -79.699807 5.9325 BFGS: 16 15:04:52 -79.993609 6.3313 BFGS: 17 15:04:53 -80.312334 6.7148 BFGS: 18 15:04:53 -80.663765 7.0684 BFGS: 19 15:04:53 -81.051358 7.4068 BFGS: 20 15:04:53 -81.479949 7.7322 BFGS: 21 15:04:53 -81.953361 8.0471 BFGS: 22 15:04:53 -82.474717 8.3546 BFGS: 23 15:04:53 -83.046748 8.6575 BFGS: 24 15:04:53 -83.672045 8.9587 BFGS: 25 15:04:53 -84.353263 9.2609 BFGS: 26 15:04:54 -85.093284 9.5669 BFGS: 27 15:04:54 -85.895363 9.8793 BFGS: 28 15:04:54 -86.763264 10.2007 BFGS: 29 15:04:54 -87.701408 10.5339 BFGS: 30 15:04:54 -88.715040 10.8817 BFGS: 31 15:04:54 -89.813083 11.2806 BFGS: 32 15:04:54 -91.001026 11.6753 BFGS: 33 15:04:54 -92.289491 12.0863 BFGS: 34 15:04:54 -93.689152 12.5384 BFGS: 35 15:04:54 -95.211729 13.0087 BFGS: 36 15:04:54 -96.873798 13.5136 BFGS: 37 15:04:54 -98.695754 14.0661 BFGS: 38 15:04:54 -100.701158 14.6456 BFGS: 39 15:04:54 -102.916772 15.2591 BFGS: 40 15:04:55 -105.370032 15.8940 BFGS: 41 15:04:55 -108.081649 16.5345 BFGS: 42 15:04:55 -111.043337 17.1101 BFGS: 43 15:04:55 -114.185231 17.4877 BFGS: 44 15:04:55 -117.309585 17.5192 BFGS: 45 15:04:55 -120.065218 16.9615 BFGS: 46 15:04:55 -122.090901 15.7694 BFGS: 47 15:04:55 -123.416492 14.3237 BFGS: 48 15:04:55 -124.517515 13.1584 BFGS: 49 15:04:55 -125.658384 13.9492 BFGS: 50 15:04:55 -126.865735 16.0449 BFGS: 51 15:04:55 -128.122216 17.4486 BFGS: 52 15:04:55 -129.410848 18.3384 BFGS: 53 15:04:55 -130.712746 18.8269 BFGS: 54 15:04:55 -132.014196 18.9758 BFGS: 55 15:04:56 -133.300264 18.8178 BFGS: 56 15:04:56 -134.556843 18.3794 BFGS: 57 15:04:56 -135.770567 17.6705 BFGS: 58 15:04:56 -136.928753 16.6875 BFGS: 59 15:04:56 -138.019548 15.4137 BFGS: 60 15:04:56 -139.032436 13.8193 BFGS: 61 15:04:56 -139.959444 11.8582 BFGS: 62 15:04:56 -140.798114 9.4613 BFGS: 63 15:04:56 -141.534457 6.6345 BFGS: 64 15:04:56 -142.004705 6.0244 BFGS: 65 15:04:56 -142.364825 5.7892 BFGS: 66 15:04:56 -142.671900 5.4886 BFGS: 67 15:04:56 -142.945605 5.1640 BFGS: 68 15:04:56 -143.193809 4.8480 BFGS: 69 15:04:56 -143.421169 4.5109 BFGS: 70 15:04:56 -143.631461 4.1898 BFGS: 71 15:04:56 -143.828716 3.8780 BFGS: 72 15:04:56 -144.016629 3.5853 BFGS: 73 15:04:56 -144.198371 3.3120 BFGS: 74 15:04:56 -144.376400 3.0563 BFGS: 75 15:04:56 -144.552489 2.9850 BFGS: 76 15:04:56 -144.727843 3.2363 BFGS: 77 15:04:56 -144.903234 3.4726 BFGS: 78 15:04:56 -145.079120 3.6966 BFGS: 79 15:04:56 -145.255742 3.9104 BFGS: 80 15:04:56 -145.433198 4.1157 BFGS: 81 15:04:56 -145.611491 4.3137 BFGS: 82 15:04:57 -145.790570 4.5054 BFGS: 83 15:04:57 -145.970356 4.7846 BFGS: 84 15:04:57 -146.150755 5.2094 BFGS: 85 15:04:57 -146.331669 5.6411 BFGS: 86 15:04:57 -146.513120 6.0861 BFGS: 87 15:04:57 -146.695003 6.5349 BFGS: 88 15:04:57 -146.877065 6.9934 BFGS: 89 15:04:57 -147.059375 7.4678 BFGS: 90 15:04:57 -147.241319 7.9475 BFGS: 91 15:04:57 -147.423203 8.4379 BFGS: 92 15:04:57 -147.604869 8.9394 BFGS: 93 15:04:57 -147.786192 9.4521 BFGS: 94 15:04:57 -147.967074 9.9761 BFGS: 95 15:04:57 -148.147434 10.5118 BFGS: 96 15:04:57 -148.327245 11.0541 BFGS: 97 15:04:57 -148.506140 11.6148 BFGS: 98 15:04:57 -148.684539 12.1867 BFGS: 99 15:04:57 -148.862365 12.7699 BFGS: 100 15:04:57 -149.039593 13.3644 BFGS: 101 15:04:57 -149.217799 13.9702 BFGS: 102 15:04:57 -149.395505 14.5968 BFGS: 103 15:04:57 -149.571415 15.2347 BFGS: 104 15:04:57 -149.747535 15.8812 BFGS: 105 15:04:57 -149.923770 16.5368 BFGS: 106 15:04:57 -150.100163 17.2015 BFGS: 107 15:04:57 -150.276863 17.8752 BFGS: 108 15:04:57 -150.454225 18.5619 BFGS: 109 15:04:58 -150.632573 19.2688 BFGS: 110 15:04:58 -150.811453 19.9832 BFGS: 111 15:04:58 -150.992409 20.6995 BFGS: 112 15:04:58 -151.175931 21.4153 BFGS: 113 15:04:58 -151.361782 22.1430 BFGS: 114 15:04:58 -151.551219 22.8729 BFGS: 115 15:04:58 -151.744749 23.6049 BFGS: 116 15:04:58 -151.943082 24.3345 BFGS: 117 15:04:58 -152.146567 25.0716 BFGS: 118 15:04:58 -152.355298 25.8158 BFGS: 119 15:04:58 -152.572259 26.5644 BFGS: 120 15:04:58 -152.795052 27.3125 BFGS: 121 15:04:58 -153.026785 28.0543 BFGS: 122 15:04:58 -153.268069 28.7899 BFGS: 123 15:04:58 -153.519637 29.5187 BFGS: 124 15:04:58 -153.782302 30.2392 BFGS: 125 15:04:58 -154.058346 30.9490 BFGS: 126 15:04:58 -154.342386 31.6695 BFGS: 127 15:04:58 -154.641392 32.3655 BFGS: 128 15:04:58 -154.957286 33.0353 BFGS: 129 15:04:59 -155.285788 33.6909 BFGS: 130 15:04:59 -155.633205 34.3023 BFGS: 131 15:04:59 -156.000959 34.8613 BFGS: 132 15:04:59 -156.388349 35.3864 BFGS: 133 15:04:59 -156.798669 35.8262 BFGS: 134 15:04:59 -157.240946 36.1363 BFGS: 135 15:04:59 -157.716062 36.3185 BFGS: 136 15:04:59 -158.234313 36.3015 BFGS: 137 15:04:59 -158.809329 36.0034 BFGS: 138 15:04:59 -159.461267 35.3122 BFGS: 139 15:04:59 -160.223642 34.0467 BFGS: 140 15:04:59 -161.161746 31.8692 BFGS: 141 15:04:59 -162.427103 29.9344 BFGS: 142 15:04:59 -164.512223 27.8321 BFGS: 143 15:04:59 -167.486539 20.6523 BFGS: 144 15:04:59 -169.259979 15.2535 BFGS: 145 15:04:59 -170.944806 12.2932 BFGS: 146 15:04:59 -172.295095 12.9868 BFGS: 147 15:04:59 -173.488978 14.8507 BFGS: 148 15:04:59 -174.579876 15.6830 BFGS: 149 15:04:59 -175.574805 15.4882 BFGS: 150 15:04:59 -176.458000 14.2383 BFGS: 151 15:04:59 -177.197802 11.8598 BFGS: 152 15:04:59 -177.750143 8.0200 BFGS: 153 15:04:59 -178.023474 2.8062 BFGS: 154 15:04:59 -178.095616 1.3077 BFGS: 155 15:04:59 -178.135633 0.1043 BFGS: 156 15:05:00 -178.135931 0.0782 BFGS: 157 15:05:00 -178.135959 0.0418 BFGS: 158 15:05:00 -178.135978 0.0098 BFGS: 159 15:05:00 -178.135980 0.0026 BFGS: 160 15:05:00 -178.135980 0.0005 BFGS: 161 15:05:00 -178.135980 0.0000 BFGS: 162 15:05:00 -178.135980 0.0000 BFGS: 163 15:05:00 -178.135980 0.0000 BFGS: 164 15:05:00 -178.135980 0.0000 BFGS: 165 15:05:00 -178.135980 0.0000 Minimization converged after 165 steps. Maximum force component: 1.5417903105415655e-09 eV/Angstrom Maximum stress component: 1.2025127642735013e-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 2.80926863e-32] [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([[3.897161247705014, 3.287536577480609e-19, -9.553132025929972e-36], [-1.948580623852507, 3.3750406431568036, -1.3127191222452229e-35], [-8.442950079947726e-36, -1.2849633693171173e-34, 5.496290336922743]]) forces = [[ 3.55216706e-65 5.40617262e-64 -2.31243124e-29] [ 1.33206265e-65 2.02731473e-64 -8.67161714e-30] [-1.09998876e-10 4.92046881e-30 -2.89053905e-30] [ 5.49994378e-11 -9.52618207e-11 -7.22634762e-31] [ 5.49994378e-11 9.52618207e-11 -6.40160850e-46] [ 1.09998876e-10 9.27919848e-30 -2.69640827e-46] [-5.49994378e-11 9.52618207e-11 -1.44526952e-30] [-5.49994378e-11 -9.52618207e-11 -1.44526952e-30] [ 1.63963635e-29 -1.41996673e-29 -1.54179031e-09] [ 2.45945452e-29 -1.41996673e-29 -1.54179031e-09] [ 6.14863630e-30 7.09983365e-30 1.54179031e-09] [ 1.63963635e-29 -3.60437300e-44 1.54179031e-09]] stress = [-2.83187719e-11 -2.83187719e-11 -1.20251276e-10 6.41224461e-45 2.33331265e-45 -5.08245848e-28] 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