element(s): ['Ar'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.7835'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ar'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[5.7835, 0, 0], [0, 5.7835, 0], [0, 0, 5.7835]] ========================================= Step Time Energy fmax BFGS: 0 15:03:22 -0.011953 0.006427 BFGS: 1 15:03:22 -0.011955 0.006428 BFGS: 2 15:03:22 -0.012962 0.007010 BFGS: 3 15:03:22 -0.014061 0.007652 BFGS: 4 15:03:22 -0.015261 0.008361 BFGS: 5 15:03:23 -0.016573 0.009146 BFGS: 6 15:03:23 -0.018009 0.010015 BFGS: 7 15:03:23 -0.019582 0.010977 BFGS: 8 15:03:23 -0.021329 0.012216 BFGS: 9 15:03:23 -0.023250 0.013419 BFGS: 10 15:03:23 -0.025362 0.014756 BFGS: 11 15:03:23 -0.027685 0.016244 BFGS: 12 15:03:23 -0.030243 0.017902 BFGS: 13 15:03:23 -0.033065 0.019750 BFGS: 14 15:03:23 -0.036179 0.021812 BFGS: 15 15:03:23 -0.039625 0.024468 BFGS: 16 15:03:23 -0.043488 0.027081 BFGS: 17 15:03:23 -0.047765 0.030003 BFGS: 18 15:03:23 -0.052506 0.033272 BFGS: 19 15:03:23 -0.057766 0.036932 BFGS: 20 15:03:23 -0.063607 0.041028 BFGS: 21 15:03:23 -0.070105 0.045744 BFGS: 22 15:03:23 -0.077346 0.050889 BFGS: 23 15:03:23 -0.085402 0.056637 BFGS: 24 15:03:23 -0.094370 0.063052 BFGS: 25 15:03:23 -0.104354 0.070195 BFGS: 26 15:03:23 -0.115581 0.079046 BFGS: 27 15:03:23 -0.128093 0.087930 BFGS: 28 15:03:23 -0.142004 0.097692 BFGS: 29 15:03:23 -0.157449 0.108443 BFGS: 30 15:03:23 -0.174566 0.119908 BFGS: 31 15:03:23 -0.193455 0.132038 BFGS: 32 15:03:23 -0.214225 0.145277 BFGS: 33 15:03:23 -0.236959 0.157772 BFGS: 34 15:03:23 -0.261510 0.169332 BFGS: 35 15:03:23 -0.287705 0.179191 BFGS: 36 15:03:23 -0.315035 0.184269 BFGS: 37 15:03:23 -0.342659 0.182420 BFGS: 38 15:03:23 -0.369113 0.167705 BFGS: 39 15:03:23 -0.392041 0.133725 BFGS: 40 15:03:23 -0.407649 0.067929 BFGS: 41 15:03:23 -0.410269 0.044673 BFGS: 42 15:03:23 -0.411308 0.007966 BFGS: 43 15:03:24 -0.411347 0.000677 BFGS: 44 15:03:24 -0.411347 0.000012 BFGS: 45 15:03:24 -0.411347 0.000000 BFGS: 46 15:03:24 -0.411347 0.000000 Minimization converged after 46 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.315751625933838e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ar', 'Ar', 'Ar', 'Ar'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.96341382e-34]] cellpar = Cell([[2.915562236980768, 1.4058419271943958e-33, 2.2625842435895152e-33], [-7.970786255678714e-33, 2.9155622369807674, -5.3291083970341e-18], [1.5777955515093644e-33, -5.329108397034105e-18, 2.9155622369807683]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [3.31575163e-14 3.31575163e-14 3.31575163e-14 4.50694604e-30 4.72013712e-37 6.16589662e-53] energy per atom = -0.10283672718485705 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0