element(s): ['Mg', 'Si'] AFLOW prototype label: A2B_hP6_194_ac_d Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.6422', '1.3036707'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Mg', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.75 ]] spacegroup = 194 cell = [[4.6422, 0, 0], [-2.3211, 4.0202631294481, 0], [0, 0, 6.0519]] ========================================= Step Time Energy fmax BFGS: 0 15:35:49 -10.319618 2.700823 BFGS: 1 15:35:49 -10.623890 2.782761 BFGS: 2 15:35:50 -11.022017 2.890946 BFGS: 3 15:35:50 -11.423957 2.995717 BFGS: 4 15:35:50 -11.828152 3.098919 BFGS: 5 15:35:50 -12.231997 3.209684 BFGS: 6 15:35:50 -12.632881 3.306559 BFGS: 7 15:35:51 -13.028135 3.397164 BFGS: 8 15:35:51 -13.414755 3.480239 BFGS: 9 15:35:51 -13.750200 3.544998 BFGS: 10 15:35:51 -14.142546 3.612306 BFGS: 11 15:35:51 -14.530768 3.672062 BFGS: 12 15:35:51 -14.922803 3.716681 BFGS: 13 15:35:51 -15.310556 3.742482 BFGS: 14 15:35:51 -15.623547 3.731865 BFGS: 15 15:35:51 -15.922943 3.693454 BFGS: 16 15:35:51 -16.180752 3.627587 BFGS: 17 15:35:51 -16.414172 3.511207 BFGS: 18 15:35:52 -16.618256 3.345723 BFGS: 19 15:35:52 -16.798275 3.132149 BFGS: 20 15:35:52 -16.954438 2.847653 BFGS: 21 15:35:52 -17.088061 2.508208 BFGS: 22 15:35:53 -17.199241 2.060405 BFGS: 23 15:35:53 -17.286749 1.515557 BFGS: 24 15:35:54 -17.347040 0.841269 BFGS: 25 15:35:54 -17.373699 0.202861 BFGS: 26 15:35:55 -17.375435 0.113576 BFGS: 27 15:35:55 -17.376221 0.045582 BFGS: 28 15:35:56 -17.376285 0.017857 BFGS: 29 15:35:56 -17.376294 0.001180 BFGS: 30 15:35:57 -17.376294 0.000104 BFGS: 31 15:35:58 -17.376294 0.000003 BFGS: 32 15:35:58 -17.376294 0.000000 BFGS: 33 15:35:59 -17.376294 0.000000 Minimization converged after 33 steps. Maximum force component: 7.996564485249461e-31 eV/Angstrom Maximum stress component: 3.177773375239598e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.77539364e-52 1.90286117e-52 5.00000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01] [3.33333333e-01 6.66666667e-01 7.50000000e-01] [6.66666667e-01 3.33333333e-01 2.50000000e-01]] cellpar = Cell([[4.054739907796089, -4.4116862985167055e-18, -1.7385961800561984e-36], [-2.0273699538980443, 3.511507765889983, 1.5188969983233684e-36], [-5.597287028224113e-36, 6.637092802884667e-36, 4.811479967620695]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.83978371e-67 2.18155960e-67 1.58149518e-31] [-1.33276075e-31 1.45008619e-49 -1.58149518e-31] [-6.66380374e-31 4.61681866e-31 3.71138563e-67] [ 7.99656449e-31 -4.61681866e-31 -4.28284836e-67]] stress = [-2.13545904e-11 -2.13545904e-11 3.17777338e-11 7.29538380e-34 4.21199180e-34 -9.96934773e-27] energy per atom = -2.896048970762505 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0