element(s): ['Mg', 'Y'] AFLOW prototype label: A2B_hP12_194_ah_f 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: ['6.0513', '1.6254193', '0.56426309', '0.1710238'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mg', 'Mg', 'Y'] representative atom coordinates = [[0. 0. 0. ] [0.1710238 0.3420476 0.25 ] [0.33333333 0.66666667 0.56426309]] spacegroup = 194 cell = [[6.0513, 0, 0], [-3.02565, 5.2405795259208, 0], [0, 0, 9.8359]] ========================================= Step Time Energy fmax BFGS: 0 19:43:04 -59.840012 3.4946 BFGS: 1 19:43:04 -60.336781 3.0292 BFGS: 2 19:43:04 -60.737563 3.0020 BFGS: 3 19:43:04 -61.102105 2.8024 BFGS: 4 19:43:04 -61.424250 2.4870 BFGS: 5 19:43:04 -61.695626 2.0778 BFGS: 6 19:43:04 -61.911133 1.5901 BFGS: 7 19:43:04 -62.063705 1.0146 BFGS: 8 19:43:04 -62.145274 0.3630 BFGS: 9 19:43:05 -62.157591 0.0898 BFGS: 10 19:43:05 -62.158311 0.0856 BFGS: 11 19:43:05 -62.163570 0.1258 BFGS: 12 19:43:05 -62.165387 0.1209 BFGS: 13 19:43:05 -62.165935 0.0718 BFGS: 14 19:43:05 -62.166040 0.0499 BFGS: 15 19:43:05 -62.166237 0.0525 BFGS: 16 19:43:05 -62.166768 0.1207 BFGS: 17 19:43:05 -62.168674 0.2929 BFGS: 18 19:43:05 -62.171304 0.4704 BFGS: 19 19:43:05 -62.174086 0.6485 BFGS: 20 19:43:05 -62.176921 0.8305 BFGS: 21 19:43:05 -62.179755 1.0171 BFGS: 22 19:43:05 -62.182571 1.2082 BFGS: 23 19:43:05 -62.185383 1.4033 BFGS: 24 19:43:05 -62.188244 1.6016 BFGS: 25 19:43:05 -62.191256 1.8018 BFGS: 26 19:43:05 -62.194586 2.0032 BFGS: 27 19:43:05 -62.198562 2.2082 BFGS: 28 19:43:05 -62.202438 2.4094 BFGS: 29 19:43:05 -62.206963 2.6128 BFGS: 30 19:43:05 -62.212592 2.8144 BFGS: 31 19:43:05 -62.219351 3.0089 BFGS: 32 19:43:05 -62.227655 3.1961 BFGS: 33 19:43:05 -62.238140 3.3712 BFGS: 34 19:43:05 -62.251174 3.5333 BFGS: 35 19:43:05 -62.267230 3.6797 BFGS: 36 19:43:05 -62.284470 3.8197 BFGS: 37 19:43:05 -62.305765 3.9309 BFGS: 38 19:43:05 -62.330704 4.0401 BFGS: 39 19:43:05 -62.359359 4.1047 BFGS: 40 19:43:05 -62.390289 4.1830 BFGS: 41 19:43:05 -62.428039 4.1788 BFGS: 42 19:43:05 -62.470203 4.2066 BFGS: 43 19:43:05 -62.520630 4.1309 BFGS: 44 19:43:05 -62.577272 4.0583 BFGS: 45 19:43:05 -62.646499 3.8633 BFGS: 46 19:43:05 -62.722389 3.6533 BFGS: 47 19:43:05 -62.814887 3.2593 BFGS: 48 19:43:05 -62.908867 2.8693 BFGS: 49 19:43:05 -63.027770 2.0638 BFGS: 50 19:43:05 -63.113979 1.4748 BFGS: 51 19:43:05 -63.171161 0.2954 BFGS: 52 19:43:05 -63.185330 0.1812 BFGS: 53 19:43:05 -63.190241 0.0933 BFGS: 54 19:43:05 -63.191745 0.0036 BFGS: 55 19:43:05 -63.191747 0.0006 BFGS: 56 19:43:05 -63.191747 0.0001 BFGS: 57 19:43:05 -63.191747 0.0000 BFGS: 58 19:43:05 -63.191747 0.0000 BFGS: 59 19:43:05 -63.191747 0.0000 BFGS: 60 19:43:05 -63.191747 0.0000 Minimization converged after 60 steps. Maximum force component: 2.749813482270231e-09 eV/Angstrom Maximum stress component: 7.800793478008406e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Y', 'Y', 'Y', 'Y'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [2.16765821e-52 4.33531641e-52 5.00000000e-01] [1.36244918e-01 2.72489836e-01 2.50000000e-01] [7.27510164e-01 8.63755082e-01 2.50000000e-01] [1.36244918e-01 8.63755082e-01 2.50000000e-01] [8.63755082e-01 7.27510164e-01 7.50000000e-01] [2.72489836e-01 1.36244918e-01 7.50000000e-01] [8.63755082e-01 1.36244918e-01 7.50000000e-01] [3.33333333e-01 6.66666667e-01 5.26501573e-01] [6.66666667e-01 3.33333333e-01 2.65015732e-02] [6.66666667e-01 3.33333333e-01 4.73498427e-01] [3.33333333e-01 6.66666667e-01 9.73498427e-01]] cellpar = Cell([[6.228985927723101, 1.1310934986487363e-17, 9.484167755223619e-37], [-3.1144929638615504, 5.394460053223984, -7.557643542008388e-37], [4.357386288467001e-36, -5.186942571488404e-36, 8.120483415879598]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.24023160e-26 3.54986252e-10 -1.85279892e-47] [-3.07427113e-10 -1.77493126e-10 -3.75444321e-47] [ 3.07427113e-10 -1.77493126e-10 2.66913829e-31] [-3.24023160e-26 -3.54986252e-10 1.85279892e-47] [ 3.07427113e-10 1.77493126e-10 3.75444321e-47] [-3.07427113e-10 1.77493126e-10 4.00370744e-31] [-4.09483623e-31 7.09246440e-31 2.74981348e-09] [ 1.53556359e-30 1.77311610e-31 2.74981348e-09] [ 4.60669076e-31 -7.97902245e-31 -2.74981348e-09] [-2.35453083e-30 1.24118127e-30 -2.74981348e-09]] stress = [ 3.92292421e-12 3.92292421e-12 7.80079348e-11 -3.00136848e-33 -1.78653679e-46 4.89113087e-28] energy per atom = -5.265978908693477 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0