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 15:46:50 -85.096832 25.075096 BFGS: 1 15:46:50 -88.771012 23.920763 BFGS: 2 15:46:50 -92.275067 22.806538 BFGS: 3 15:46:50 -95.614911 21.731074 BFGS: 4 15:46:50 -98.796262 20.693072 BFGS: 5 15:46:50 -101.824643 19.691279 BFGS: 6 15:46:51 -104.705395 18.724482 BFGS: 7 15:46:51 -107.443679 17.791510 BFGS: 8 15:46:51 -110.044483 16.891232 BFGS: 9 15:46:51 -112.512629 16.022557 BFGS: 10 15:46:52 -114.852777 15.184429 BFGS: 11 15:46:52 -117.069434 14.375829 BFGS: 12 15:46:52 -119.166953 13.595772 BFGS: 13 15:46:52 -121.149545 12.843306 BFGS: 14 15:46:53 -123.021279 12.117511 BFGS: 15 15:46:53 -124.790152 11.455991 BFGS: 16 15:46:53 -126.457572 10.780365 BFGS: 17 15:46:54 -128.025466 10.128843 BFGS: 18 15:46:54 -129.497390 9.500622 BFGS: 19 15:46:54 -130.876779 8.894929 BFGS: 20 15:46:54 -132.166957 8.311014 BFGS: 21 15:46:55 -133.371136 7.748153 BFGS: 22 15:46:55 -134.492421 7.205647 BFGS: 23 15:46:55 -135.533814 6.682818 BFGS: 24 15:46:56 -136.498218 6.179014 BFGS: 25 15:46:56 -137.388438 5.693603 BFGS: 26 15:46:56 -138.207188 5.225973 BFGS: 27 15:46:56 -138.957089 4.775534 BFGS: 28 15:46:57 -139.640679 4.341715 BFGS: 29 15:46:57 -140.260407 3.923965 BFGS: 30 15:46:57 -140.819448 3.527518 BFGS: 31 15:46:58 -141.319345 3.140242 BFGS: 32 15:46:58 -141.762246 2.767486 BFGS: 33 15:46:58 -142.150293 2.408769 BFGS: 34 15:46:58 -142.485555 2.063623 BFGS: 35 15:46:59 -142.770036 1.731599 BFGS: 36 15:46:59 -143.005669 1.412258 BFGS: 37 15:46:59 -143.194326 1.105180 BFGS: 38 15:47:00 -143.337816 0.809957 BFGS: 39 15:47:00 -143.437886 0.526194 BFGS: 40 15:47:00 -143.496228 0.253509 BFGS: 41 15:47:00 -143.514469 0.009614 BFGS: 42 15:47:00 -143.514496 0.000186 BFGS: 43 15:47:01 -143.514496 0.000000 BFGS: 44 15:47:01 -143.514496 0.000000 Minimization converged after 44 steps. Maximum force component: 1.0378172547417177e-29 eV/Angstrom Maximum stress component: 1.0076242247471407e-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 9.28953453e-34 1.00000000e+00] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [5.00000000e-01 0.00000000e+00 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, -1.4307252083855405e-34, -8.844185333099828e-33], [9.801006905778816e-33, 8.095936405541856, 2.394491645399702e-17], [1.4105056604856833e-32, 2.394491645399701e-17, 8.095936405541856]]) forces = [[-5.32213977e-31 -6.65267471e-31 -5.32213977e-31] [-1.72969542e-30 -5.32213977e-31 4.39076531e-30] [-2.36169952e-30 -5.92088049e-30 -2.12885591e-30] [-2.32843615e-30 6.05393399e-30 -1.99580241e-30] [-1.06442795e-30 -5.32213977e-31 -7.98320965e-31] [-1.46358844e-30 -3.99160483e-31 -5.32213977e-31] [ 1.13095470e-30 -2.66106988e-31 1.19748145e-30] [-1.59664193e-30 -7.98320965e-31 -1.86274892e-30] [-3.06023037e-30 1.06442795e-30 -7.98320965e-31] [-7.98320965e-31 -1.19748145e-30 -7.98320965e-31] [ 4.74003073e-30 3.69223446e-30 5.82109037e-31] [-1.99580241e-30 -6.38656772e-30 -2.06232916e-30] [-2.79412338e-30 -1.46358844e-30 -1.19748145e-30] [-1.06442795e-30 2.92717687e-30 8.65755388e-48] [ 3.25981061e-30 5.25561302e-30 6.65267471e-32] [-1.77959048e-30 4.98950603e-31 -5.82109037e-31] [-2.66106988e-30 1.03781725e-29 3.32633735e-31] [-2.66106988e-30 -4.12465832e-30 -2.92717687e-30] [-2.52801639e-30 -1.39706169e-30 2.86065013e-30] [ 5.32213977e-31 -7.18488869e-30 -2.39496290e-30] [ 1.72969542e-30 6.51962122e-30 2.12885591e-30] [ 7.98320965e-31 -8.91458411e-30 -1.06442795e-30] [-1.06442795e-30 2.46148964e-30 3.45939085e-30] [ 1.33053494e-31 3.52591760e-30 -1.06442795e-30]] stress = [-1.00762422e-13 -1.00762422e-13 -1.00762422e-13 2.22548160e-29 1.00296323e-33 -1.02161917e-49] energy per atom = -5.979770646288905 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0