element(s): ['Ca', 'Mg'] AFLOW prototype label: AB2_hP12_194_f_ah Parameter names: ['a', 'c/a', 'z2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.2298', '1.6166169', '0.061878855', '0.83144812'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Mg', 'Mg'] representative atom coordinates = [[0.33333333 0.66666667 0.56187886] [0. 0. 0. ] [0.16855188 0.33710376 0.25 ]] spacegroup = 194 cell = [[6.2298, 0, 0], [-3.1149, 5.3951650604963, 0], [0, 0, 10.0712]] ========================================= Step Time Energy fmax BFGS: 0 17:25:54 -6.892941 0.8416 BFGS: 1 17:25:54 -6.923277 0.8437 BFGS: 2 17:25:54 -7.050168 0.8516 BFGS: 3 17:25:54 -7.178237 0.8602 BFGS: 4 17:25:54 -7.307418 0.8674 BFGS: 5 17:25:54 -7.437461 0.8730 BFGS: 6 17:25:54 -7.568224 0.8777 BFGS: 7 17:25:54 -7.699564 0.8816 BFGS: 8 17:25:54 -7.831443 0.8851 BFGS: 9 17:25:54 -7.963558 0.8865 BFGS: 10 17:25:54 -8.095724 0.8870 BFGS: 11 17:25:54 -8.227685 0.8851 BFGS: 12 17:25:54 -8.359141 0.8814 BFGS: 13 17:25:54 -8.489864 0.8760 BFGS: 14 17:25:54 -8.619512 0.8682 BFGS: 15 17:25:54 -8.747709 0.8581 BFGS: 16 17:25:54 -8.874080 0.8454 BFGS: 17 17:25:54 -8.998247 0.8303 BFGS: 18 17:25:54 -9.119824 0.8124 BFGS: 19 17:25:54 -9.238313 0.7914 BFGS: 20 17:25:54 -9.353168 0.7660 BFGS: 21 17:25:54 -9.463756 0.7364 BFGS: 22 17:25:54 -9.569439 0.7023 BFGS: 23 17:25:54 -9.669604 0.6638 BFGS: 24 17:25:54 -9.763443 0.6197 BFGS: 25 17:25:54 -9.850172 0.5711 BFGS: 26 17:25:54 -9.928955 0.5163 BFGS: 27 17:25:54 -9.998858 0.4540 BFGS: 28 17:25:54 -10.058740 0.3842 BFGS: 29 17:25:54 -10.107494 0.3065 BFGS: 30 17:25:54 -10.143940 0.2203 BFGS: 31 17:25:54 -10.166888 0.1250 BFGS: 32 17:25:54 -10.175107 0.0465 BFGS: 33 17:25:54 -10.175310 0.0490 BFGS: 34 17:25:54 -10.176273 0.0493 BFGS: 35 17:25:54 -10.176396 0.0420 BFGS: 36 17:25:54 -10.176493 0.0345 BFGS: 37 17:25:54 -10.176644 0.0259 BFGS: 38 17:25:54 -10.176957 0.0274 BFGS: 39 17:25:54 -10.177325 0.0230 BFGS: 40 17:25:54 -10.177566 0.0208 BFGS: 41 17:25:54 -10.177645 0.0178 BFGS: 42 17:25:54 -10.177678 0.0135 BFGS: 43 17:25:54 -10.177710 0.0086 BFGS: 44 17:25:54 -10.177736 0.0053 BFGS: 45 17:25:54 -10.177745 0.0015 BFGS: 46 17:25:54 -10.177746 0.0003 BFGS: 47 17:25:54 -10.177746 0.0000 BFGS: 48 17:25:54 -10.177746 0.0000 BFGS: 49 17:25:54 -10.177746 0.0000 BFGS: 50 17:25:54 -10.177746 0.0000 Minimization converged after 50 steps. Maximum force component: 1.6903361026318176e-09 eV/Angstrom Maximum stress component: 1.378937995717035e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg'] basis = [[3.33333330e-01 6.66666670e-01 5.62633977e-01] [6.66666663e-01 3.33333337e-01 6.26339771e-02] [6.66666663e-01 3.33333337e-01 4.37366023e-01] [3.33333330e-01 6.66666670e-01 9.37366023e-01] [9.99999997e-01 3.33333337e-09 0.00000000e+00] [9.99999997e-01 3.33333337e-09 5.00000000e-01] [1.67988812e-01 3.35977633e-01 2.50000000e-01] [6.64022367e-01 8.32011188e-01 2.50000000e-01] [1.67988812e-01 8.32011188e-01 2.50000000e-01] [8.32011182e-01 6.64022373e-01 7.50000000e-01] [3.35977627e-01 1.67988818e-01 7.50000000e-01] [8.32011182e-01 1.67988818e-01 7.50000000e-01]] cellpar = Cell([[5.405370405925069, 3.0782885893323064e-17, 6.78343779629962e-39], [-2.7026852029625346, 4.681188088395713, -1.3158744190910377e-37], [-3.5569309262109044e-37, -2.140683093459899e-37, 8.8219757993826]]) forces = [[-2.66505337e-31 -1.53866928e-31 -1.69033610e-09] [-6.66263342e-32 -1.92333660e-31 -1.69033610e-09] [ 2.66505337e-31 1.53866928e-31 1.69033610e-09] [ 6.66263342e-32 1.92333660e-31 1.69033610e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.62360231e-25 -1.63987937e-09 4.49085824e-47] [ 1.42017719e-09 8.19939683e-10 -7.24928314e-32] [-1.42017719e-09 8.19939683e-10 1.08739247e-31] [ 3.62360231e-25 1.63987937e-09 -1.81232079e-32] [-1.42017719e-09 -8.19939683e-10 2.06720482e-47] [ 1.42017719e-09 -8.19939683e-10 -3.62464157e-32]] stress = [ 1.37893800e-10 1.37893800e-10 -7.52367988e-11 -9.94895008e-35 -1.72320870e-34 -3.14900250e-26] energy per atom = -0.8481454998071355 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0