element(s): ['Si'] AFLOW prototype label: A_hP2_194_c 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: ['2.6864', '1.708383'] model name: MEAM_LAMMPS_LenoskySadighAlonso_2000_Si__MO_533426548156_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.6864, 0, 0], [-1.3432, 2.3264906447265, 0], [0, 0, 4.5894]] ========================================= Step Time Energy fmax BFGS: 0 14:10:33 -3.908917 22.400416 BFGS: 1 14:10:33 -6.519750 19.952511 BFGS: 2 14:10:33 -7.664421 2.179112 BFGS: 3 14:10:33 -7.703775 3.639944 BFGS: 4 14:10:33 -7.838471 0.472621 BFGS: 5 14:10:33 -7.834383 2.212172 BFGS: 6 14:10:33 -7.838822 0.065400 BFGS: 7 14:10:33 -7.838891 0.045098 BFGS: 8 14:10:33 -7.845443 1.428697 BFGS: 9 14:10:33 -7.858201 1.206264 BFGS: 10 14:10:33 -7.871472 0.384827 BFGS: 11 14:10:33 -7.872392 2.241716 BFGS: 12 14:10:33 -7.874284 1.260704 BFGS: 13 14:10:33 -7.874346 1.380809 BFGS: 14 14:10:33 -7.874375 1.422244 BFGS: 15 14:10:33 -7.874478 1.506885 BFGS: 16 14:10:33 -7.874711 1.600356 BFGS: 17 14:10:33 -7.875295 1.682648 BFGS: 18 14:10:33 -7.876537 1.642266 BFGS: 19 14:10:33 -7.878715 1.254957 BFGS: 20 14:10:33 -7.880674 0.389829 BFGS: 21 14:10:33 -7.880870 0.015244 BFGS: 22 14:10:33 -7.880871 0.001492 BFGS: 23 14:10:33 -7.880871 0.001293 BFGS: 24 14:10:33 -7.880871 0.000843 BFGS: 25 14:10:33 -7.880871 0.000141 BFGS: 26 14:10:33 -7.880871 0.000003 BFGS: 27 14:10:33 -7.880871 0.000000 BFGS: 28 14:10:33 -7.880871 0.000000 Minimization converged after 28 steps. Maximum force component: 3.7238660660822435e-32 eV/Angstrom Maximum stress component: 8.98486042762806e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.589564920962939, -5.9525947077382e-17, 2.3631029520053478e-35], [-1.2947824604814695, 2.2426290063029497, 3.214150505952018e-36], [6.497316467962371e-37, 5.900034200473225e-35, 5.290923443193671]]) forces = [[-1.86193303e-32 2.30354472e-32 -1.55312681e-68] [ 3.72386607e-32 -1.84283578e-32 3.39664930e-33]] stress = [-5.42913242e-11 -5.42913242e-11 -8.98486043e-11 -6.05966117e-34 1.49937729e-34 -1.03350017e-26] energy per atom = -3.9404354673044497 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0