element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP24_95_bcd_d Parameter names: ['a', 'c/a', 'y1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.6107', '3.3077841', '0.15738782', '0.25956662', '0.84976749', '0.25861779', '0.13154259', '0.58560526', '0.03185818', '0.097049837'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0.15738782 0. ] [0.25956662 0.25956662 0.625 ] [0.84976749 0.25861779 0.13154259] [0.58560526 0.03185818 0.09704984]] spacegroup = 95 cell = [[4.6107, 0, 0], [0, 4.6107, 0], [0, 0, 15.2512]] ========================================= Step Time Energy fmax BFGS: 0 17:19:37 -196.105485 2.254755 BFGS: 1 17:19:38 -196.448769 0.716004 BFGS: 2 17:19:38 -196.525407 0.634326 BFGS: 3 17:19:38 -196.668122 0.770748 BFGS: 4 17:19:38 -196.754009 0.864639 BFGS: 5 17:19:38 -196.839074 0.905538 BFGS: 6 17:19:38 -196.909275 0.894681 BFGS: 7 17:19:38 -196.970562 0.856080 BFGS: 8 17:19:39 -197.025664 0.802965 BFGS: 9 17:19:39 -197.076134 0.739197 BFGS: 10 17:19:39 -197.123418 0.669531 BFGS: 11 17:19:39 -197.168238 0.595545 BFGS: 12 17:19:40 -197.211174 0.520692 BFGS: 13 17:19:40 -197.252284 0.445273 BFGS: 14 17:19:40 -197.291419 0.370877 BFGS: 15 17:19:40 -197.328321 0.344637 BFGS: 16 17:19:40 -197.362894 0.349189 BFGS: 17 17:19:40 -197.395165 0.350891 BFGS: 18 17:19:41 -197.425459 0.353559 BFGS: 19 17:19:41 -197.454792 0.361143 BFGS: 20 17:19:41 -197.483981 0.375433 BFGS: 21 17:19:41 -197.513729 0.394761 BFGS: 22 17:19:41 -197.544322 0.416017 BFGS: 23 17:19:41 -197.575182 0.437257 BFGS: 24 17:19:41 -197.607418 0.455919 BFGS: 25 17:19:41 -197.641294 0.469696 BFGS: 26 17:19:41 -197.676388 0.477430 BFGS: 27 17:19:41 -197.712142 0.478864 BFGS: 28 17:19:42 -197.748277 0.474014 BFGS: 29 17:19:42 -197.784512 0.463400 BFGS: 30 17:19:42 -197.820514 0.447827 BFGS: 31 17:19:42 -197.855765 0.429059 BFGS: 32 17:19:42 -197.890005 0.409302 BFGS: 33 17:19:42 -197.923389 0.388674 BFGS: 34 17:19:43 -197.955433 0.371116 BFGS: 35 17:19:43 -197.987257 0.351811 BFGS: 36 17:19:43 -198.020589 0.318420 BFGS: 37 17:19:43 -198.050691 0.314944 BFGS: 38 17:19:44 -198.080598 0.312304 BFGS: 39 17:19:44 -198.109456 0.318058 BFGS: 40 17:19:44 -198.138015 0.464123 BFGS: 41 17:19:44 -198.169779 0.475075 BFGS: 42 17:19:45 -198.200817 0.482890 BFGS: 43 17:19:45 -198.231678 0.487362 BFGS: 44 17:19:45 -198.262521 0.492934 BFGS: 45 17:19:45 -198.293530 0.497330 BFGS: 46 17:19:45 -198.324777 0.500158 BFGS: 47 17:19:46 -198.356329 0.501422 BFGS: 48 17:19:46 -198.387935 0.501967 BFGS: 49 17:19:46 -198.419321 0.502558 BFGS: 50 17:19:47 -198.450523 0.501064 BFGS: 51 17:19:47 -198.481383 0.497685 BFGS: 52 17:19:47 -198.511801 0.490008 BFGS: 53 17:19:47 -198.541561 0.480716 BFGS: 54 17:19:47 -198.570586 0.469745 BFGS: 55 17:19:47 -198.598766 0.457536 BFGS: 56 17:19:47 -198.626018 0.441956 BFGS: 57 17:19:47 -198.652163 0.424413 BFGS: 58 17:19:47 -198.676924 0.403210 BFGS: 59 17:19:48 -198.700175 0.376844 BFGS: 60 17:19:48 -198.721681 0.349216 BFGS: 61 17:19:48 -198.741385 0.318827 BFGS: 62 17:19:48 -198.759143 0.287490 BFGS: 63 17:19:48 -198.774906 0.252037 BFGS: 64 17:19:48 -198.788516 0.215457 BFGS: 65 17:19:48 -198.799911 0.175478 BFGS: 66 17:19:48 -198.808981 0.132944 BFGS: 67 17:19:48 -198.815712 0.089515 BFGS: 68 17:19:49 -198.820198 0.076442 BFGS: 69 17:19:49 -198.822880 0.092921 BFGS: 70 17:19:49 -198.824648 0.102107 BFGS: 71 17:19:49 -198.832802 0.148120 BFGS: 72 17:19:49 -198.847211 0.226587 BFGS: 73 17:19:49 -198.868693 0.339744 BFGS: 74 17:19:50 -198.893501 0.418034 BFGS: 75 17:19:50 -198.910636 0.415836 BFGS: 76 17:19:50 -198.925722 0.380835 BFGS: 77 17:19:50 -198.940017 0.344323 BFGS: 78 17:19:51 -198.953665 0.293059 BFGS: 79 17:19:51 -198.962202 0.266256 BFGS: 80 17:19:51 -198.972579 0.232163 BFGS: 81 17:19:51 -198.980243 0.218170 BFGS: 82 17:19:51 -198.985484 0.192778 BFGS: 83 17:19:51 -198.990751 0.182963 BFGS: 84 17:19:51 -198.995604 0.168566 BFGS: 85 17:19:51 -199.005187 0.163318 BFGS: 86 17:19:51 -199.021908 0.156224 BFGS: 87 17:19:51 -199.033886 0.148439 BFGS: 88 17:19:51 -199.042866 0.125239 BFGS: 89 17:19:51 -199.049354 0.100664 BFGS: 90 17:19:52 -199.053183 0.062842 BFGS: 91 17:19:52 -199.053998 0.075779 BFGS: 92 17:19:52 -199.054277 0.081901 BFGS: 93 17:19:52 -199.054666 0.086538 BFGS: 94 17:19:52 -199.055146 0.084158 BFGS: 95 17:19:52 -199.056321 0.094349 BFGS: 96 17:19:52 -199.058796 0.149624 BFGS: 97 17:19:52 -199.061750 0.173110 BFGS: 98 17:19:52 -199.064953 0.184634 BFGS: 99 17:19:52 -199.068272 0.180121 BFGS: 100 17:19:52 -199.071564 0.160746 BFGS: 101 17:19:52 -199.074564 0.131811 BFGS: 102 17:19:52 -199.076968 0.090837 BFGS: 103 17:19:52 -199.078375 0.032943 BFGS: 104 17:19:52 -199.078530 0.006463 BFGS: 105 17:19:52 -199.078556 0.003000 BFGS: 106 17:19:52 -199.078560 0.001576 BFGS: 107 17:19:52 -199.078561 0.000371 BFGS: 108 17:19:52 -199.078561 0.000109 BFGS: 109 17:19:52 -199.078561 0.000007 BFGS: 110 17:19:52 -199.078561 0.000004 BFGS: 111 17:19:52 -199.078561 0.000001 BFGS: 112 17:19:52 -199.078561 0.000000 BFGS: 113 17:19:52 -199.078561 0.000000 BFGS: 114 17:19:53 -199.078561 0.000000 BFGS: 115 17:19:53 -199.078561 0.000000 BFGS: 116 17:19:53 -199.078561 0.000000 Minimization converged after 116 steps. Maximum force component: 3.1784580501424703e-09 eV/Angstrom Maximum stress component: 4.0940702093175086e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.5 0.0470055 0. ] [0.5 0.9529945 0.5 ] [0.9529945 0.5 0.75 ] [0.0470055 0.5 0.25 ] [0.29628975 0.29628975 0.625 ] [0.70371025 0.70371025 0.125 ] [0.70371025 0.29628975 0.375 ] [0.29628975 0.70371025 0.875 ] [0.73276227 0.18790393 0.14711808] [0.26723773 0.81209607 0.64711808] [0.81209607 0.73276227 0.89711808] [0.18790393 0.26723773 0.39711808] [0.26723773 0.18790393 0.85288192] [0.73276227 0.81209607 0.35288192] [0.18790393 0.73276227 0.10288192] [0.81209607 0.26723773 0.60288192] [0.58589105 0.96761538 0.09696135] [0.41410895 0.03238462 0.59696135] [0.03238462 0.58589105 0.84696135] [0.96761538 0.41410895 0.34696135] [0.41410895 0.96761538 0.90303865] [0.58589105 0.03238462 0.40303865] [0.96761538 0.58589105 0.15303865] [0.03238462 0.41410895 0.65303865]] cellpar = Cell([[5.222795311613776, 3.38039958390696e-36, -1.6009740873443577e-37], [-1.285704332647312e-35, 5.222795311613772, -4.3542987106218026e-18], [1.6554100400193138e-36, -1.5294947414208037e-17, 14.938351580996276]]) forces = [[ 1.80252583e-30 -1.47228084e-10 1.28821853e-28] [-3.62433858e-46 1.47228084e-10 -1.28637724e-28] [ 1.47228084e-10 2.06002952e-30 5.89214078e-30] [-1.47228084e-10 -1.07357422e-46 1.17842816e-29] [-2.61509087e-09 -2.61509087e-09 2.18022843e-27] [ 2.61509087e-09 2.61509087e-09 -2.17912365e-27] [ 2.61509087e-09 -2.61509087e-09 2.18022843e-27] [-2.61509087e-09 2.61509087e-09 -2.17728236e-27] [-4.19087482e-11 -3.17845805e-09 -1.47259491e-10] [ 4.19087482e-11 3.17845805e-09 -1.47259491e-10] [ 3.17845805e-09 -4.19087482e-11 -1.47259491e-10] [-3.17845805e-09 4.19087482e-11 -1.47259491e-10] [ 4.19087482e-11 -3.17845805e-09 1.47259491e-10] [-4.19087482e-11 3.17845805e-09 1.47259491e-10] [-3.17845805e-09 -4.19087482e-11 1.47259491e-10] [ 3.17845805e-09 4.19087482e-11 1.47259491e-10] [-1.05343077e-09 1.62242005e-09 -1.31297005e-11] [ 1.05343077e-09 -1.62242005e-09 -1.31297005e-11] [-1.62242005e-09 -1.05343077e-09 -1.31297005e-11] [ 1.62242005e-09 1.05343077e-09 -1.31297005e-11] [ 1.05343077e-09 1.62242005e-09 1.31297005e-11] [-1.05343077e-09 -1.62242005e-09 1.31297005e-11] [ 1.62242005e-09 -1.05343077e-09 1.31297005e-11] [-1.62242005e-09 1.05343077e-09 1.31297005e-11]] stress = [ 4.09407021e-11 4.09407021e-11 -1.05392894e-11 6.98400752e-27 2.02220299e-32 -3.36764447e-48] energy per atom = -8.294940045623665 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0