element(s): ['O', 'Si'] AFLOW prototype label: A2B_cF24_227_c_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.4593'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125] [0. 0. 0. ]] spacegroup = 227 cell = [[7.4593, 0, 0], [0, 7.4593, 0], [0, 0, 7.4593]] ========================================= Step Time Energy fmax BFGS: 0 17:12:49 -85.096832 25.075096 BFGS: 1 17:12:49 -88.771012 23.920763 BFGS: 2 17:12:49 -92.275067 22.806538 BFGS: 3 17:12:50 -95.614911 21.731074 BFGS: 4 17:12:50 -98.796262 20.693072 BFGS: 5 17:12:50 -101.824643 19.691279 BFGS: 6 17:12:50 -104.705395 18.724482 BFGS: 7 17:12:50 -107.443679 17.791510 BFGS: 8 17:12:50 -110.044483 16.891232 BFGS: 9 17:12:50 -112.512629 16.022557 BFGS: 10 17:12:50 -114.852777 15.184429 BFGS: 11 17:12:51 -117.069434 14.375829 BFGS: 12 17:12:51 -119.166953 13.595772 BFGS: 13 17:12:52 -121.149545 12.843306 BFGS: 14 17:12:52 -123.021279 12.117511 BFGS: 15 17:12:53 -124.790152 11.455991 BFGS: 16 17:12:53 -126.457572 10.780365 BFGS: 17 17:12:54 -128.025466 10.128843 BFGS: 18 17:12:54 -129.497390 9.500622 BFGS: 19 17:12:55 -130.876779 8.894929 BFGS: 20 17:12:55 -132.166957 8.311014 BFGS: 21 17:12:56 -133.371136 7.748153 BFGS: 22 17:12:56 -134.492421 7.205647 BFGS: 23 17:12:56 -135.533814 6.682818 BFGS: 24 17:12:57 -136.498218 6.179014 BFGS: 25 17:12:57 -137.388438 5.693603 BFGS: 26 17:12:57 -138.207188 5.225973 BFGS: 27 17:12:59 -138.957089 4.775534 BFGS: 28 17:13:00 -139.640679 4.341715 BFGS: 29 17:13:00 -140.260407 3.923965 BFGS: 30 17:13:00 -140.819448 3.527518 BFGS: 31 17:13:01 -141.319345 3.140242 BFGS: 32 17:13:02 -141.762246 2.767486 BFGS: 33 17:13:02 -142.150293 2.408769 BFGS: 34 17:13:03 -142.485555 2.063623 BFGS: 35 17:13:03 -142.770036 1.731599 BFGS: 36 17:13:04 -143.005669 1.412258 BFGS: 37 17:13:04 -143.194326 1.105180 BFGS: 38 17:13:05 -143.337816 0.809957 BFGS: 39 17:13:05 -143.437886 0.526194 BFGS: 40 17:13:06 -143.496228 0.253509 BFGS: 41 17:13:06 -143.514469 0.009614 BFGS: 42 17:13:06 -143.514496 0.000186 BFGS: 43 17:13:07 -143.514496 0.000000 BFGS: 44 17:13:07 -143.514496 0.000000 Minimization converged after 44 steps. Maximum force component: 1.1708707489393737e-29 eV/Angstrom Maximum stress component: 1.0062224321302234e-13 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 = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [1.00000000e+00 9.69372501e-33 1.00000000e+00] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [5.00000000e-01 2.28372934e-33 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([[8.095936405541856, -4.588057969329918e-33, 1.3254063595112968e-32], [-2.1374605022148327e-32, 8.095936405541856, 4.7121949204378836e-17], [2.338590677927984e-32, 4.7121949204378836e-17, 8.095936405541856]]) forces = [[ 2.16211928e-31 -1.03116458e-30 4.65687230e-31] [ 2.87728181e-30 -6.65267471e-30 3.54254928e-30] [ 9.97901206e-31 7.51752242e-30 5.45519326e-30] [-1.09769133e-30 2.66106988e-30 7.48425905e-30] [-2.66106988e-31 5.38866652e-30 -4.12465832e-30] [-5.58824676e-30 6.65267471e-32 -5.32213977e-31] [-5.58824676e-30 3.19328386e-30 7.98320965e-31] [-2.66106988e-31 5.32213977e-31 1.33053494e-31] [ 1.23906066e-30 1.88769645e-30 7.74256993e-30] [-4.25771181e-30 7.98320965e-31 -3.99160483e-31] [-1.59664193e-30 -3.19328386e-30 -7.71710266e-30] [ 4.25771181e-30 3.59244434e-30 6.25351423e-30] [-3.65897109e-31 1.49685181e-30 2.66106988e-31] [ 3.32633735e-30 1.17087075e-29 6.51962122e-30] [-2.89391350e-30 5.65477350e-31 5.65477350e-31] [-6.71975568e-63 7.98320965e-31 -1.59664193e-30] [-4.92297929e-30 1.46358844e-30 -5.32213977e-31] [ 3.59244434e-30 -1.03116458e-30 -2.66106988e-31] [-4.32423856e-30 3.45939085e-30 2.26190940e-30] [ 4.85645254e-30 -8.31584339e-31 5.32213977e-31] [ 1.33053494e-30 1.33053494e-30 1.13095470e-30] [-1.39706169e-30 -2.66106988e-30 7.98320965e-31] [ 2.92717687e-30 5.88761712e-30 2.52801639e-30] [ 1.62261111e-62 -4.69013567e-30 1.33053494e-30]] stress = [-1.00622243e-13 -1.00622243e-13 -1.00622243e-13 -1.41490879e-29 1.00296323e-33 7.76233776e-50] energy per atom = -5.979770646288906 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0